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 6.26136 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 = 7.50679 ghost atom cutoff = 7.50679 binsize = 3.75339, bins = 2 1 33 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) = 4.361 | 4.361 | 4.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -409.36278 -409.36278 4161.9243 -1059.7795 -1059.7795 14605.332 -409.36278 0 100 -410.08763 -410.08763 -34.021765 73.421735 -129.7053 -45.781727 -410.08763 0 200 -410.09436 -410.09436 -34.806325 -45.009201 -6.9220493 -52.487723 -410.09436 0 300 -410.09576 -410.09576 6.4223671 -5.673904 16.035675 8.9053301 -410.09576 0 400 -410.41319 -410.41319 -1216.9545 -1494.2773 -2940.8277 784.24142 -410.41319 0 500 -410.50432 -410.50432 -183.75758 63.32176 -1443.5453 828.95082 -410.50432 0 600 -410.54508 -410.54508 -129.90308 314.34344 -253.79801 -450.25466 -410.54508 0 700 -410.55989 -410.55989 -371.36286 -463.93906 -239.09487 -411.05466 -410.55989 0 800 -410.56783 -410.56783 -44.591235 -44.476922 103.11483 -192.41161 -410.56783 0 900 -410.58296 -410.58296 54.932418 -42.872089 49.312558 158.35678 -410.58296 0 1000 -410.58721 -410.58721 -5.804335 -49.951581 122.50555 -89.966977 -410.58721 0 1100 -410.58861 -410.58861 -46.427015 0.43151099 -35.553294 -104.15926 -410.58861 0 1200 -410.58898 -410.58898 29.052565 51.929181 85.85293 -50.624416 -410.58898 0 1300 -410.58931 -410.58931 -31.072712 -21.361222 -14.293398 -57.563516 -410.58931 0 1400 -410.58935 -410.58935 6.3387136 6.1599308 12.17763 0.67858038 -410.58935 0 1500 -410.5894 -410.5894 -3.1441257 -6.5765478 1.2066661 -4.0624955 -410.5894 0 1600 -410.58941 -410.58941 -9.7811261 -9.2418304 -21.533014 1.4314656 -410.58941 0 1700 -410.58942 -410.58942 -4.5926159 -2.4862713 -9.9717739 -1.3198026 -410.58942 0 1800 -410.58943 -410.58943 1.2006258 -0.19739244 0.37395167 3.4253182 -410.58943 0 1900 -410.58943 -410.58943 1.5962152 0.82086384 1.4203234 2.5474584 -410.58943 0 2000 -410.58943 -410.58943 1.0301852 2.0721092 0.78697567 0.23147076 -410.58943 0 2100 -410.58944 -410.58944 1.2643257 1.7245397 1.9544699 0.11396735 -410.58944 0 2200 -410.58944 -410.58944 -0.16208662 1.9740013 -1.5365407 -0.9237204 -410.58944 0 2300 -410.58944 -410.58944 -0.085792719 -0.55947371 0.3672337 -0.065138147 -410.58944 0 2400 -410.58944 -410.58944 0.090652349 -0.14318246 0.33682229 0.07831722 -410.58944 0 2500 -410.58944 -410.58944 -0.011265963 0.0041589843 -0.033403968 -0.0045529054 -410.58944 0 2600 -410.58944 -410.58944 -0.030539888 -0.55880603 0.41397929 0.053207078 -410.58944 0 2700 -410.58944 -410.58944 -0.00074907441 0.0049882604 -0.0013879237 -0.0058475599 -410.58944 0 2800 -410.58944 -410.58944 -0.00097194328 -0.00059230947 -0.0017964319 -0.0005270885 -410.58944 0 2900 -410.58944 -410.58944 8.1248363e-06 -0.0001830431 -0.0004039937 0.00061141131 -410.58944 0 2909 -410.58944 -410.58944 0.0038478848 0.0047667613 0.0041822392 0.0025946539 -410.58944 0 Loop time of 3.64818 on 1 procs for 2909 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 = -409.362778686 -410.589438205 -410.589438205 Force two-norm initial, final = 13.8929 5.87866e-06 Force max component initial, final = 12.4889 4.08615e-06 Final line search alpha, max atom move = 1 4.08615e-06 Iterations, force evaluations = 2909 5817 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6447 | 2.6447 | 2.6447 | 0.0 | 72.49 Neigh | 0.53755 | 0.53755 | 0.53755 | 0.0 | 14.73 Comm | 0.1251 | 0.1251 | 0.1251 | 0.0 | 3.43 Output | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3401 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15555 ave 15555 max 15555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15555 Ave neighs/atom = 134.095 Neighbor list builds = 929 Dangerous builds = 536 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2909 -409.29314 -409.29314 4321.2368 2221.9218 -4262.0914 15003.88 -409.29314 0 3000 -410.34802 -410.34802 -918.24209 -1115.8415 -591.55361 -1047.3312 -410.34802 0 3100 -410.47579 -410.47579 214.27978 566.31771 -206.1514 282.67305 -410.47579 0 3200 -410.56142 -410.56142 1027.4083 663.32795 751.78938 1667.1074 -410.56142 0 3300 -410.57766 -410.57766 250.50038 229.09699 340.49629 181.90786 -410.57766 0 3400 -410.58118 -410.58118 -7.0966368 21.994638 -30.824022 -12.460526 -410.58118 0 3500 -410.58166 -410.58166 70.793826 89.087734 92.571285 30.72246 -410.58166 0 3600 -410.58197 -410.58197 12.954168 -1.8582337 12.998248 27.722491 -410.58197 0 3700 -410.5824 -410.5824 -5.8001643 -27.765773 25.659454 -15.294175 -410.5824 0 3800 -410.58249 -410.58249 -9.2895229 -12.985812 -20.331689 5.448932 -410.58249 0 3900 -410.58251 -410.58251 1.8785138 -2.364208 4.6574694 3.3422799 -410.58251 0 4000 -410.58252 -410.58252 1.5529618 2.4833427 1.3736388 0.80190387 -410.58252 0 4100 -410.58252 -410.58252 2.5195596 0.10620488 2.4619774 4.9904966 -410.58252 0 4200 -410.58252 -410.58252 0.41566749 0.83229714 0.46898507 -0.054279749 -410.58252 0 4300 -410.58252 -410.58252 1.0792568 0.38549923 1.114371 1.7379002 -410.58252 0 4400 -410.58252 -410.58252 0.48786798 0.9849732 0.57712859 -0.09849786 -410.58252 0 4500 -410.58252 -410.58252 0.36740059 0.54985248 0.59069731 -0.038348024 -410.58252 0 4600 -410.58252 -410.58252 0.05637492 -0.078611176 0.070649764 0.17708617 -410.58252 0 4700 -410.58252 -410.58252 0.0099631821 -0.094378305 0.11756378 0.0067040671 -410.58252 0 4800 -410.58252 -410.58252 0.0026702206 -0.0038134676 -0.014997981 0.02682211 -410.58252 0 4900 -410.58252 -410.58252 0.001617119 -0.0012740668 0.0028779421 0.0032474817 -410.58252 0 5000 -410.58252 -410.58252 0.0002911771 0.0005138601 4.2363609e-05 0.00031730758 -410.58252 0 5100 -410.58252 -410.58252 -1.5429421e-06 -6.0345793e-05 5.701354e-05 -1.2965737e-06 -410.58252 0 5200 -410.58252 -410.58252 -5.869521e-06 -2.3045416e-05 1.8502116e-05 -1.3065263e-05 -410.58252 0 5264 -410.58252 -410.58252 -1.265284e-06 -1.6020873e-06 -1.4815139e-06 -7.1225062e-07 -410.58252 0 Loop time of 2.72107 on 1 procs for 2355 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 = -409.293138714 -410.582521725 -410.582521725 Force two-norm initial, final = 14.7652 1.97807e-09 Force max component initial, final = 12.8285 1.36621e-09 Final line search alpha, max atom move = 1 1.36621e-09 Iterations, force evaluations = 2355 4708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0928 | 2.0928 | 2.0928 | 0.0 | 76.91 Neigh | 0.26834 | 0.26834 | 0.26834 | 0.0 | 9.86 Comm | 0.11277 | 0.11277 | 0.11277 | 0.0 | 4.14 Output | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2467 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 485 Dangerous builds = 264 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5264 -410.58252 -410.58252 -1.2652742e-06 -1.6020903e-06 -1.4814657e-06 -7.1226656e-07 -410.58252 0 5300 -410.58252 -410.58252 -9.1334521e-08 1.5225903e-07 -2.106267e-08 -4.0519992e-07 -410.58252 0 5400 -410.58252 -410.58252 -1.9397749e-08 1.1224517e-09 -6.2998477e-08 3.6827788e-09 -410.58252 0 5449 -410.58252 -410.58252 -2.9987094e-08 -8.4659241e-08 -2.5785964e-08 2.0483923e-08 -410.58252 0 Loop time of 0.160959 on 1 procs for 185 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 = -410.582521725 -410.582521725 -410.582521725 Force two-norm initial, final = 1.97389e-09 7.99161e-11 Force max component initial, final = 1.36984e-09 7.23864e-11 Final line search alpha, max atom move = 1 7.23864e-11 Iterations, force evaluations = 185 370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13883 | 0.13883 | 0.13883 | 0.0 | 86.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0050058 | 0.0050058 | 0.0050058 | 0.0 | 3.11 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.03 Modify | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.12 Other | | 0.01688 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5449 -410.57191 -410.57191 23.920137 -386.84823 370.52516 88.083481 -410.57191 0 5500 -410.57208 -410.57208 1.9197718 2.0681922 -0.72151316 4.4126365 -410.57208 0 5600 -410.57208 -410.57208 1.1230235 2.1815592 -0.34766634 1.5351776 -410.57208 0 5700 -410.57208 -410.57208 0.52309585 1.3277321 -0.20369547 0.44525088 -410.57208 0 5800 -410.57208 -410.57208 0.11159257 0.23081151 0.085185275 0.018780927 -410.57208 0 5900 -410.57208 -410.57208 0.0038634691 0.0035754235 0.0011741943 0.0068407895 -410.57208 0 6000 -410.57208 -410.57208 0.00017082435 0.00022548749 6.0279699e-05 0.00022670585 -410.57208 0 6100 -410.57208 -410.57208 1.0849101e-07 3.1020537e-07 -1.591796e-07 1.7444726e-07 -410.57208 0 6177 -410.57208 -410.57208 1.4071214e-08 2.1518397e-08 7.9664462e-09 1.27288e-08 -410.57208 0 Loop time of 0.751762 on 1 procs for 728 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 = -410.571911001 -410.572079724 -410.572079724 Force two-norm initial, final = 0.46549 2.77433e-11 Force max component initial, final = 0.330768 1.84054e-11 Final line search alpha, max atom move = 1 1.84054e-11 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62665 | 0.62665 | 0.62665 | 0.0 | 83.36 Neigh | 0.0071588 | 0.0071588 | 0.0071588 | 0.0 | 0.95 Comm | 0.021137 | 0.021137 | 0.021137 | 0.0 | 2.81 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.02 Modify | 0.00085282 | 0.00085282 | 0.00085282 | 0.0 | 0.11 Other | | 0.09582 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 6177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6177 -410.54455 -410.54455 61.423881 -400.9975 360.24804 225.02111 -410.54455 0 6200 -410.54498 -410.54498 -9.0134802 -32.054586 19.992292 -14.978146 -410.54498 0 6300 -410.545 -410.545 -2.4036884 0.82679595 -5.2494193 -2.7884419 -410.545 0 6400 -410.545 -410.545 -1.5400738 0.012899388 -1.899588 -2.7335328 -410.545 0 6500 -410.545 -410.545 -0.43925824 -0.59061483 -0.013551809 -0.71360808 -410.545 0 6600 -410.545 -410.545 0.00048272355 -0.00066536984 0.00020663017 0.0019069103 -410.545 0 6700 -410.545 -410.545 1.6973896e-05 2.8676754e-05 6.6105806e-06 1.5634354e-05 -410.545 0 6800 -410.545 -410.545 4.2521022e-08 -1.312075e-07 4.4267802e-07 -1.8390746e-07 -410.545 0 6878 -410.545 -410.545 1.2057471e-08 1.9534134e-08 1.014169e-08 6.4965874e-09 -410.545 0 Loop time of 0.806593 on 1 procs for 701 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 = -410.544551433 -410.545004491 -410.545004491 Force two-norm initial, final = 0.505992 2.00464e-11 Force max component initial, final = 0.342872 1.67091e-11 Final line search alpha, max atom move = 1 1.67091e-11 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6517 | 0.6517 | 0.6517 | 0.0 | 80.80 Neigh | 0.011949 | 0.011949 | 0.011949 | 0.0 | 1.48 Comm | 0.05129 | 0.05129 | 0.05129 | 0.0 | 6.36 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.10 Other | | 0.09073 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 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 : 6878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6878 -410.50731 -410.50731 86.92313 -377.42743 331.05995 307.13687 -410.50731 0 6900 -410.50799 -410.50799 -39.108846 -0.84793364 -57.223433 -59.25517 -410.50799 0 7000 -410.50802 -410.50802 -2.3328294 -1.8395943 -1.6611382 -3.4977558 -410.50802 0 7100 -410.50802 -410.50802 -2.3379301 -2.768273 -2.3244462 -1.9210711 -410.50802 0 7200 -410.50802 -410.50802 -0.97008087 -1.0075037 -0.6784962 -1.2242427 -410.50802 0 7286 -410.50802 -410.50802 -0.29769865 -0.32021333 -0.2537901 -0.31909253 -410.50802 0 Loop time of 0.303362 on 1 procs for 408 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.507309072 -410.508023277 -410.508023277 Force two-norm initial, final = 0.514867 0.000452119 Force max component initial, final = 0.322732 0.000273913 Final line search alpha, max atom move = 1 0.000273913 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25679 | 0.25679 | 0.25679 | 0.0 | 84.65 Neigh | 0.0079515 | 0.0079515 | 0.0079515 | 0.0 | 2.62 Comm | 0.0097358 | 0.0097358 | 0.0097358 | 0.0 | 3.21 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.03 Modify | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.12 Other | | 0.02844 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 7286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7286 -410.46671 -410.46671 112.40346 -298.35583 287.74331 347.82289 -410.46671 0 7300 -410.46746 -410.46746 -22.687675 -73.53691 15.618656 -10.14477 -410.46746 0 7400 -410.46753 -410.46753 -0.15867136 -4.132713 1.3188056 2.3378933 -410.46753 0 7500 -410.46753 -410.46753 0.42489123 1.0822523 0.65648392 -0.46406259 -410.46753 0 7600 -410.46753 -410.46753 0.0053529725 -0.0020332014 -0.012880741 0.03097286 -410.46753 0 7700 -410.46753 -410.46753 -3.9411118e-06 0.0003245367 -0.00028459092 -5.1769123e-05 -410.46753 0 7800 -410.46753 -410.46753 1.0907974e-07 1.1201971e-08 2.8844528e-07 2.7591984e-08 -410.46753 0 7807 -410.46753 -410.46753 5.4638422e-09 -4.6435321e-08 -1.7134717e-08 7.9961565e-08 -410.46753 0 Loop time of 0.40892 on 1 procs for 521 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.466714126 -410.467530049 -410.467530049 Force two-norm initial, final = 0.477744 8.74742e-11 Force max component initial, final = 0.297436 6.83722e-11 Final line search alpha, max atom move = 1 6.83722e-11 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34461 | 0.34461 | 0.34461 | 0.0 | 84.27 Neigh | 0.011788 | 0.011788 | 0.011788 | 0.0 | 2.88 Comm | 0.013468 | 0.013468 | 0.013468 | 0.0 | 3.29 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.03 Modify | 0.0004735 | 0.0004735 | 0.0004735 | 0.0 | 0.12 Other | | 0.03846 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3618 ave 3618 max 3618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 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 : 7807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7807 -410.42801 -410.42801 143.7586 -162.42258 236.63021 357.06815 -410.42801 0 7900 -410.42876 -410.42876 3.5178775 5.8491046 -1.4927677 6.1972955 -410.42876 0 8000 -410.42877 -410.42877 0.87687779 0.85130841 -1.3166543 3.0959793 -410.42877 0 8100 -410.42877 -410.42877 0.55630743 0.27745139 0.088612921 1.302858 -410.42877 0 8200 -410.42877 -410.42877 0.015947297 -0.022776767 0.052214587 0.01840407 -410.42877 0 8215 -410.42877 -410.42877 -0.14565874 -0.1612079 -0.1245778 -0.1511905 -410.42877 0 Loop time of 0.320893 on 1 procs for 408 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 = -410.428006667 -410.428768099 -410.428768099 Force two-norm initial, final = 0.408369 0.000219377 Force max component initial, final = 0.305367 0.000137901 Final line search alpha, max atom move = 1 0.000137901 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26185 | 0.26185 | 0.26185 | 0.0 | 81.60 Neigh | 0.0195 | 0.0195 | 0.0195 | 0.0 | 6.08 Comm | 0.010518 | 0.010518 | 0.010518 | 0.0 | 3.28 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.02 Modify | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.11 Other | | 0.0286 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 8215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8215 -410.39509 -410.39509 164.78981 -16.887803 179.17854 332.07868 -410.39509 0 8300 -410.39567 -410.39567 -2.6024363 -2.6745327 -2.7539295 -2.3788468 -410.39567 0 8400 -410.39567 -410.39567 -1.8878249 -3.7579551 -3.7734867 1.8679672 -410.39567 0 8500 -410.39567 -410.39567 -0.83940137 0.39464045 -1.0218136 -1.8910309 -410.39567 0 8600 -410.39567 -410.39567 -0.28170878 -0.37624632 -0.3318472 -0.13703281 -410.39567 0 8700 -410.39567 -410.39567 -0.0069668336 -0.0047887933 -0.016488446 0.000376739 -410.39567 0 8800 -410.39567 -410.39567 -0.018088234 -0.019083343 -0.047006145 0.011824786 -410.39567 0 8900 -410.39567 -410.39567 -0.0003392797 0.00010035117 -0.0004932721 -0.00062491817 -410.39567 0 9000 -410.39567 -410.39567 5.2830104e-08 -5.0690533e-06 6.0804146e-06 -8.5287098e-07 -410.39567 0 9100 -410.39567 -410.39567 -2.2246803e-09 -1.1457878e-08 2.6511335e-08 -2.1727498e-08 -410.39567 0 9146 -410.39567 -410.39567 2.88513e-08 -6.5624099e-09 1.5366744e-08 7.7749565e-08 -410.39567 0 Loop time of 0.717695 on 1 procs for 931 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 = -410.395088008 -410.39567403 -410.39567403 Force two-norm initial, final = 0.338061 6.82715e-11 Force max component initial, final = 0.284026 6.64981e-11 Final line search alpha, max atom move = 1 6.64981e-11 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61288 | 0.61288 | 0.61288 | 0.0 | 85.40 Neigh | 0.013062 | 0.013062 | 0.013062 | 0.0 | 1.82 Comm | 0.022655 | 0.022655 | 0.022655 | 0.0 | 3.16 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.03 Modify | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.11 Other | | 0.06811 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 9146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9146 -410.37096 -410.37096 151.7567 73.277245 115.42521 266.56766 -410.37096 0 9200 -410.37128 -410.37128 2.6195814 -1.4331783 3.2530923 6.0388302 -410.37128 0 9300 -410.37129 -410.37129 0.010760085 -0.010561076 0.017985229 0.024856102 -410.37129 0 9400 -410.37129 -410.37129 -0.42322824 -0.23875385 -0.49296901 -0.53796185 -410.37129 0 9500 -410.37129 -410.37129 -0.07003639 -0.070716984 -0.071454597 -0.067937589 -410.37129 0 9600 -410.37129 -410.37129 0.0029981464 0.0010577251 0.0027612648 0.0051754492 -410.37129 0 9700 -410.37129 -410.37129 0.0001764623 0.00026625819 0.00010873822 0.00015439049 -410.37129 0 9707 -410.37129 -410.37129 -3.2825492e-05 6.2585052e-05 -4.2385708e-05 -0.00011867582 -410.37129 0 Loop time of 0.457382 on 1 procs for 561 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 = -410.370957213 -410.371291383 -410.371291383 Force two-norm initial, final = 0.266326 1.52267e-07 Force max component initial, final = 0.228023 1.01517e-07 Final line search alpha, max atom move = 1 1.01517e-07 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38532 | 0.38532 | 0.38532 | 0.0 | 84.25 Neigh | 0.013554 | 0.013554 | 0.013554 | 0.0 | 2.96 Comm | 0.014494 | 0.014494 | 0.014494 | 0.0 | 3.17 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.03 Modify | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.11 Other | | 0.04338 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 9707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9707 -410.35793 -410.35793 92.127037 71.723461 44.368116 160.28953 -410.35793 0 9800 -410.35803 -410.35803 2.1193151 1.8422175 0.36805402 4.1476739 -410.35803 0 9900 -410.35803 -410.35803 0.78371399 1.2083583 0.17941115 0.96337256 -410.35803 0 10000 -410.35803 -410.35803 0.31541814 0.052928399 0.57763079 0.31569524 -410.35803 0 10100 -410.35803 -410.35803 0.0090437689 0.1927754 -0.11009285 -0.055551236 -410.35803 0 10200 -410.35803 -410.35803 1.2132369e-05 5.7042403e-06 1.5509095e-06 2.9141958e-05 -410.35803 0 10300 -410.35803 -410.35803 7.980611e-07 -1.5862046e-06 5.5568084e-06 -1.5764206e-06 -410.35803 0 10400 -410.35803 -410.35803 -1.2441604e-08 8.7855693e-09 1.5455394e-09 -4.765592e-08 -410.35803 0 10426 -410.35803 -410.35803 1.337224e-08 1.597787e-08 1.7265387e-08 6.8734628e-09 -410.35803 0 Loop time of 0.554383 on 1 procs for 719 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.357932585 -410.358030287 -410.358030287 Force two-norm initial, final = 0.159055 2.17951e-11 Force max component initial, final = 0.137128 1.4772e-11 Final line search alpha, max atom move = 1 1.4772e-11 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47506 | 0.47506 | 0.47506 | 0.0 | 85.69 Neigh | 0.009479 | 0.009479 | 0.009479 | 0.0 | 1.71 Comm | 0.01724 | 0.01724 | 0.01724 | 0.0 | 3.11 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.11 Other | | 0.05185 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 10426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10426 -410.35695 -410.35695 2.2878008 9.6063546 -30.469805 27.726852 -410.35695 0 10500 -410.35696 -410.35696 -0.94534314 -0.86889937 -1.2544305 -0.71269958 -410.35696 0 10600 -410.35696 -410.35696 -0.006773901 0.00014238493 -0.0042787402 -0.016185348 -410.35696 0 10615 -410.35696 -410.35696 -0.0024354068 0.0042539327 0.0060331397 -0.017593293 -410.35696 0 Loop time of 0.136702 on 1 procs for 189 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 = -410.35695026 -410.356963729 -410.356963729 Force two-norm initial, final = 0.0397711 2.15443e-05 Force max component initial, final = 0.0260688 1.50519e-05 Final line search alpha, max atom move = 1 1.50519e-05 Iterations, force evaluations = 189 378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11867 | 0.11867 | 0.11867 | 0.0 | 86.81 Neigh | 0.0014179 | 0.0014179 | 0.0014179 | 0.0 | 1.04 Comm | 0.0040841 | 0.0040841 | 0.0040841 | 0.0 | 2.99 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.03 Modify | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.10 Other | | 0.01235 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10615 -410.36698 -410.36698 -84.51261 -38.222221 -102.62406 -112.69155 -410.36698 0 10700 -410.36713 -410.36713 0.87246595 2.9298786 3.0434944 -3.3559751 -410.36713 0 10800 -410.36713 -410.36713 1.3623137 2.7375781 1.3382497 0.011113488 -410.36713 0 10900 -410.36713 -410.36713 0.12013127 -0.19779144 0.47502397 0.08316129 -410.36713 0 11000 -410.36713 -410.36713 -0.40701814 -0.41024027 -0.38475357 -0.42606059 -410.36713 0 11100 -410.36713 -410.36713 -0.0038420706 -0.0021849254 -0.0034254289 -0.0059158575 -410.36713 0 11200 -410.36713 -410.36713 -3.0537467e-05 -2.988644e-05 -2.7983908e-05 -3.3742055e-05 -410.36713 0 11300 -410.36713 -410.36713 -7.3591109e-07 -6.8781237e-07 -7.669962e-07 -7.5292471e-07 -410.36713 0 11348 -410.36713 -410.36713 -8.4978065e-09 -3.4567392e-08 1.8842811e-08 -9.7688384e-09 -410.36713 0 Loop time of 0.546145 on 1 procs for 733 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 = -410.366983914 -410.367125777 -410.367125777 Force two-norm initial, final = 0.144386 1.5483e-10 Force max component initial, final = 0.0964146 3.25842e-11 Final line search alpha, max atom move = 1 3.25842e-11 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47252 | 0.47252 | 0.47252 | 0.0 | 86.52 Neigh | 0.002867 | 0.002867 | 0.002867 | 0.0 | 0.52 Comm | 0.016578 | 0.016578 | 0.016578 | 0.0 | 3.04 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.12 Other | | 0.05342 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3605 ave 3605 max 3605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 11348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11348 -410.38597 -410.38597 -142.95056 -13.215172 -167.92084 -247.71568 -410.38597 0 11400 -410.38639 -410.38639 17.706749 2.6858226 40.179228 10.255198 -410.38639 0 11500 -410.3864 -410.3864 2.1871622 4.9285587 1.2794587 0.35346908 -410.3864 0 11600 -410.3864 -410.3864 -0.54764484 -0.83750616 -0.035266307 -0.77016204 -410.3864 0 11700 -410.3864 -410.3864 -0.0015783534 -0.0025488636 -0.0093666661 0.0071804694 -410.3864 0 11800 -410.3864 -410.3864 -0.0012932804 -0.0011887468 -0.0014427824 -0.0012483122 -410.3864 0 11900 -410.3864 -410.3864 -3.7552195e-08 1.5274432e-07 -1.9649378e-07 -6.8907129e-08 -410.3864 0 12000 -410.3864 -410.3864 4.9874162e-08 1.3044898e-07 -4.8407165e-08 6.7580675e-08 -410.3864 0 12100 -410.3864 -410.3864 6.9523401e-09 6.714807e-09 3.7006898e-09 1.0441524e-08 -410.3864 0 12146 -410.3864 -410.3864 7.5719663e-09 5.0633629e-09 2.6333747e-09 1.5019161e-08 -410.3864 0 Loop time of 0.653842 on 1 procs for 798 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.385972458 -410.386398649 -410.386398649 Force two-norm initial, final = 0.270024 1.46589e-11 Force max component initial, final = 0.211922 1.28488e-11 Final line search alpha, max atom move = 1 1.28488e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54886 | 0.54886 | 0.54886 | 0.0 | 83.94 Neigh | 0.022621 | 0.022621 | 0.022621 | 0.0 | 3.46 Comm | 0.020393 | 0.020393 | 0.020393 | 0.0 | 3.12 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00071859 | 0.00071859 | 0.00071859 | 0.0 | 0.11 Other | | 0.06109 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 12146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12146 -410.41197 -410.41197 -172.85976 76.320286 -227.14499 -367.75458 -410.41197 0 12200 -410.41272 -410.41272 -2.8336819 -28.145517 8.6197324 11.024739 -410.41272 0 12300 -410.41274 -410.41274 -3.3309527 -4.1394807 -1.4462598 -4.4071176 -410.41274 0 12400 -410.41274 -410.41274 0.14319281 1.0457107 -0.69668397 0.080551754 -410.41274 0 12500 -410.41274 -410.41274 0.16395524 0.12980278 0.16093792 0.20112501 -410.41274 0 12600 -410.41274 -410.41274 0.022178806 0.021959332 0.021774061 0.022803023 -410.41274 0 12700 -410.41274 -410.41274 -0.00052116739 -0.00040516123 -0.00075372739 -0.00040461354 -410.41274 0 12800 -410.41274 -410.41274 3.7640558e-06 1.280351e-05 4.8901067e-07 -2.0003528e-06 -410.41274 0 12900 -410.41274 -410.41274 -1.5527255e-07 -1.9163158e-07 -1.61424e-07 -1.1276208e-07 -410.41274 0 12969 -410.41274 -410.41274 -1.1071382e-08 -2.2155107e-08 -1.5507501e-08 4.448461e-09 -410.41274 0 Loop time of 0.641294 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 = -410.411967192 -410.412744535 -410.412744535 Force two-norm initial, final = 0.390774 2.35288e-11 Force max component initial, final = 0.314581 1.89472e-11 Final line search alpha, max atom move = 1 1.89472e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53948 | 0.53948 | 0.53948 | 0.0 | 84.12 Neigh | 0.021283 | 0.021283 | 0.021283 | 0.0 | 3.32 Comm | 0.02025 | 0.02025 | 0.02025 | 0.0 | 3.16 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.11 Other | | 0.05945 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12969 -410.44286 -410.44286 -183.28147 183.44607 -281.81118 -451.47929 -410.44286 0 13000 -410.44381 -410.44381 54.497334 104.91694 20.544177 38.030885 -410.44381 0 13100 -410.44392 -410.44392 -6.799695 -15.796318 -2.5370666 -2.0657008 -410.44392 0 13200 -410.44393 -410.44393 0.011028901 -0.11592797 -0.19577537 0.34479004 -410.44393 0 13300 -410.44393 -410.44393 -0.082494135 -0.1209797 -0.049953708 -0.076548994 -410.44393 0 13400 -410.44393 -410.44393 -0.0019158733 -0.0027615534 -0.0043163728 0.0013303063 -410.44393 0 13500 -410.44393 -410.44393 -5.7688451e-05 0.00026777053 -0.0009345624 0.00049372653 -410.44393 0 13600 -410.44393 -410.44393 -1.920301e-05 -0.00032560331 0.00023927037 2.872391e-05 -410.44393 0 13700 -410.44393 -410.44393 -2.55208e-07 -3.0377554e-07 -5.7122204e-07 1.0937359e-07 -410.44393 0 13800 -410.44393 -410.44393 1.1836585e-09 7.8680348e-09 -5.849925e-09 1.5328657e-09 -410.44393 0 13809 -410.44393 -410.44393 7.8486433e-09 5.2330446e-09 8.1353889e-09 1.0177496e-08 -410.44393 0 Loop time of 0.705789 on 1 procs for 840 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 = -410.442862166 -410.443932374 -410.443932374 Force two-norm initial, final = 0.496454 1.56486e-11 Force max component initial, final = 0.386145 8.70541e-12 Final line search alpha, max atom move = 1 8.70541e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57868 | 0.57868 | 0.57868 | 0.0 | 81.99 Neigh | 0.03991 | 0.03991 | 0.03991 | 0.0 | 5.65 Comm | 0.022235 | 0.022235 | 0.022235 | 0.0 | 3.15 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 0.11 Other | | 0.06405 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 13809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13809 -410.47515 -410.47515 -175.13755 271.64616 -330.23504 -466.82376 -410.47515 0 13900 -410.47626 -410.47626 2.4218621 2.3081312 1.9059676 3.0514875 -410.47626 0 14000 -410.47627 -410.47627 0.54041483 -0.76944475 2.2432798 0.14740943 -410.47627 0 14100 -410.47627 -410.47627 0.3627423 1.9253948 -0.40699459 -0.43017334 -410.47627 0 14200 -410.47627 -410.47627 0.011158676 0.010608957 0.018025861 0.0048412094 -410.47627 0 14300 -410.47627 -410.47627 0.00013551618 0.00013133004 7.7871806e-05 0.00019734671 -410.47627 0 14400 -410.47627 -410.47627 1.3204945e-06 8.4358092e-06 -1.5559766e-05 1.108544e-05 -410.47627 0 14500 -410.47627 -410.47627 1.4361806e-07 1.3235469e-07 1.0340465e-07 1.9509484e-07 -410.47627 0 14582 -410.47627 -410.47627 -4.2887464e-09 -1.9925281e-08 5.4257496e-09 1.633292e-09 -410.47627 0 Loop time of 0.720006 on 1 procs for 773 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 = -410.475151568 -410.476271304 -410.476271304 Force two-norm initial, final = 0.554448 1.96296e-11 Force max component initial, final = 0.399207 1.7032e-11 Final line search alpha, max atom move = 1 1.7032e-11 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58424 | 0.58424 | 0.58424 | 0.0 | 81.14 Neigh | 0.040907 | 0.040907 | 0.040907 | 0.0 | 5.68 Comm | 0.018969 | 0.018969 | 0.018969 | 0.0 | 2.63 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 0.10 Other | | 0.07505 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3596 ave 3596 max 3596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 14582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14582 -410.50299 -410.50299 -141.2436 332.15544 -367.39456 -388.49167 -410.50299 0 14600 -410.5037 -410.5037 16.047546 48.719346 25.691055 -26.267764 -410.5037 0 14700 -410.50381 -410.50381 11.982801 25.37893 4.1488024 6.4206717 -410.50381 0 14800 -410.50381 -410.50381 -0.84811021 -1.2371725 -0.89760571 -0.40955248 -410.50381 0 14900 -410.50381 -410.50381 0.35358275 0.19206718 0.75021851 0.11846254 -410.50381 0 15000 -410.50381 -410.50381 0.21788809 0.4615306 0.73943353 -0.54729985 -410.50381 0 15100 -410.50381 -410.50381 -0.0019710924 -0.001398293 -0.0049794263 0.00046444203 -410.50381 0 15200 -410.50381 -410.50381 -1.8205498e-05 -2.6073968e-05 -2.5088586e-05 -3.453939e-06 -410.50381 0 15263 -410.50381 -410.50381 5.7168524e-08 -6.002254e-07 -5.834927e-08 8.3008024e-07 -410.50381 0 Loop time of 0.592391 on 1 procs for 681 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 = -410.502992028 -410.503811335 -410.503811335 Force two-norm initial, final = 0.547275 8.99498e-10 Force max component initial, final = 0.332171 7.09812e-10 Final line search alpha, max atom move = 1 7.09812e-10 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48861 | 0.48861 | 0.48861 | 0.0 | 82.48 Neigh | 0.029773 | 0.029773 | 0.029773 | 0.0 | 5.03 Comm | 0.019412 | 0.019412 | 0.019412 | 0.0 | 3.28 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.11 Other | | 0.05378 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 67 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 : 15263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15263 -410.51866 -410.51866 -74.22248 372.57723 -386.79258 -208.45209 -410.51866 0 15300 -410.51898 -410.51898 -8.4977104 -6.3432598 -19.387116 0.23724454 -410.51898 0 15400 -410.51899 -410.51899 -2.7852929 1.4310772 -5.8210263 -3.9659296 -410.51899 0 15500 -410.519 -410.519 -0.95047118 -1.2384861 -1.2201231 -0.39280437 -410.519 0 15600 -410.519 -410.519 -0.93765101 -1.0822768 -1.2188767 -0.51179952 -410.519 0 15700 -410.519 -410.519 -0.83766984 -0.39750791 -1.2507948 -0.86470683 -410.519 0 15800 -410.519 -410.519 -0.4823831 -0.84236761 -0.090830859 -0.51395084 -410.519 0 15900 -410.519 -410.519 -0.10197752 0.063038974 -0.23976572 -0.12920582 -410.519 0 16000 -410.519 -410.519 -0.012776576 -0.10412413 0.073029831 -0.0072354257 -410.519 0 16100 -410.519 -410.519 -1.5717906e-05 -2.2199932e-05 -3.0588803e-05 5.6350174e-06 -410.519 0 16191 -410.519 -410.519 2.641854e-08 -2.0741444e-08 -8.3745427e-08 1.8374249e-07 -410.519 0 Loop time of 0.784606 on 1 procs for 928 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 = -410.51865825 -410.518996734 -410.518996734 Force two-norm initial, final = 0.495695 1.80125e-10 Force max component initial, final = 0.330679 1.57095e-10 Final line search alpha, max atom move = 1 1.57095e-10 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67349 | 0.67349 | 0.67349 | 0.0 | 85.84 Neigh | 0.012444 | 0.012444 | 0.012444 | 0.0 | 1.59 Comm | 0.023259 | 0.023259 | 0.023259 | 0.0 | 2.96 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00087881 | 0.00087881 | 0.00087881 | 0.0 | 0.11 Other | | 0.07435 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16191 -410.51429 -410.51429 21.458308 385.43144 -383.59964 62.543129 -410.51429 0 16200 -410.51444 -410.51444 10.889187 48.985603 -25.616539 9.2984975 -410.51444 0 16300 -410.51446 -410.51446 11.287598 6.4595734 14.938229 12.464991 -410.51446 0 16400 -410.51446 -410.51446 0.53705557 0.17908452 0.59241182 0.83967037 -410.51446 0 16500 -410.51446 -410.51446 0.14519822 0.25828121 0.19109848 -0.013785038 -410.51446 0 16600 -410.51446 -410.51446 -0.0024668404 0.045887673 -0.096303436 0.043015241 -410.51446 0 16700 -410.51446 -410.51446 0.00013692433 0.00029665562 0.0033832963 -0.0032691789 -410.51446 0 16800 -410.51446 -410.51446 -0.00085436983 -0.00097908147 -0.0033752687 0.0017912407 -410.51446 0 16900 -410.51446 -410.51446 -1.3634248e-07 9.4562346e-05 3.8513798e-05 -0.00013348517 -410.51446 0 17000 -410.51446 -410.51446 -5.3565218e-08 -6.0284776e-08 -2.6915796e-08 -7.3495081e-08 -410.51446 0 17052 -410.51446 -410.51446 -3.5885781e-08 -1.3670662e-08 -4.7428384e-08 -4.6558295e-08 -410.51446 0 Loop time of 0.715008 on 1 procs for 861 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 = -410.514293465 -410.514461579 -410.514461579 Force two-norm initial, final = 0.468829 7.20803e-11 Force max component initial, final = 0.329495 4.05595e-11 Final line search alpha, max atom move = 1 4.05595e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61352 | 0.61352 | 0.61352 | 0.0 | 85.81 Neigh | 0.0086365 | 0.0086365 | 0.0086365 | 0.0 | 1.21 Comm | 0.020681 | 0.020681 | 0.020681 | 0.0 | 2.89 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00082517 | 0.00082517 | 0.00082517 | 0.0 | 0.12 Other | | 0.07119 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 17052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17052 -410.48442 -410.48442 135.42537 364.70596 -355.83132 397.40148 -410.48442 0 17100 -410.48527 -410.48527 8.8202262 5.2394327 -5.8110036 27.032249 -410.48527 0 17200 -410.48532 -410.48532 3.3535305 3.3777518 3.3351541 3.3476855 -410.48532 0 17300 -410.48532 -410.48532 0.44505201 0.312421 0.6512576 0.37147744 -410.48532 0 17400 -410.48532 -410.48532 -0.0020606719 -0.0058690125 -0.0052443275 0.0049313242 -410.48532 0 17500 -410.48532 -410.48532 3.4562421e-07 -4.3928362e-08 4.3949977e-06 -3.3141967e-06 -410.48532 0 17571 -410.48532 -410.48532 -2.259798e-09 7.2124751e-09 -4.7201436e-09 -9.2717255e-09 -410.48532 0 Loop time of 0.462736 on 1 procs for 519 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 = -410.484422409 -410.485317011 -410.485317011 Force two-norm initial, final = 0.562972 1.50524e-11 Force max component initial, final = 0.339734 7.92544e-12 Final line search alpha, max atom move = 1 7.92544e-12 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39139 | 0.39139 | 0.39139 | 0.0 | 84.58 Neigh | 0.01675 | 0.01675 | 0.01675 | 0.0 | 3.62 Comm | 0.012996 | 0.012996 | 0.012996 | 0.0 | 2.81 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 0.10 Other | | 0.04104 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 17571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17571 -410.42823 -410.42823 250.03786 310.24973 -306.66254 746.52638 -410.42823 0 17600 -410.4308 -410.4308 -21.958548 -14.117147 -17.913476 -33.845021 -410.4308 0 17700 -410.43095 -410.43095 -6.7403161 -21.598566 -14.573333 15.95095 -410.43095 0 17800 -410.43097 -410.43097 -2.6932012 2.6106433 -6.0074446 -4.6828023 -410.43097 0 17900 -410.43097 -410.43097 1.9596725 2.0049353 3.4684299 0.40565243 -410.43097 0 18000 -410.43097 -410.43097 0.1685702 0.043279566 0.25312443 0.20930659 -410.43097 0 18100 -410.43097 -410.43097 -7.4926504e-06 -0.00019892585 4.315073e-05 0.00013329717 -410.43097 0 18200 -410.43097 -410.43097 -4.7585723e-05 -4.4097639e-05 -6.9829311e-05 -2.8830217e-05 -410.43097 0 18300 -410.43097 -410.43097 -1.6587082e-07 -8.8560922e-07 7.1080988e-07 -3.2281311e-07 -410.43097 0 18338 -410.43097 -410.43097 -2.5138338e-08 9.6748926e-08 2.2195092e-08 -1.9435903e-07 -410.43097 0 Loop time of 0.688596 on 1 procs for 767 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 = -410.428234624 -410.430969033 -410.430969033 Force two-norm initial, final = 0.766211 1.89632e-10 Force max component initial, final = 0.638267 1.66142e-10 Final line search alpha, max atom move = 1 1.66142e-10 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54938 | 0.54938 | 0.54938 | 0.0 | 79.78 Neigh | 0.054555 | 0.054555 | 0.054555 | 0.0 | 7.92 Comm | 0.022509 | 0.022509 | 0.022509 | 0.0 | 3.27 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.10 Other | | 0.0613 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 116 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18338 -410.34996 -410.34996 340.54088 225.74812 -245.07605 1040.9506 -410.34996 0 18400 -410.35485 -410.35485 23.746524 -40.773605 84.844915 27.168262 -410.35485 0 18500 -410.35508 -410.35508 3.2564932 5.2363105 4.322649 0.21052008 -410.35508 0 18600 -410.35508 -410.35508 1.1191756 1.079132 2.6091009 -0.33070614 -410.35508 0 18700 -410.35508 -410.35508 -0.058704819 -0.3049388 0.50356967 -0.37474533 -410.35508 0 18800 -410.35508 -410.35508 -0.0064985569 0.0014652012 -0.021744892 0.00078402018 -410.35508 0 18900 -410.35508 -410.35508 -4.8077082e-05 -8.3103511e-05 -3.5548847e-05 -2.5578888e-05 -410.35508 0 19000 -410.35508 -410.35508 -1.0658181e-06 -1.7083894e-06 1.6635199e-06 -3.1525849e-06 -410.35508 0 19100 -410.35508 -410.35508 1.9015418e-08 2.9652918e-08 6.2019342e-09 2.11914e-08 -410.35508 0 19102 -410.35508 -410.35508 2.9633337e-09 5.2901727e-09 5.1472111e-09 -1.5473828e-09 -410.35508 0 Loop time of 0.617848 on 1 procs for 764 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.349959668 -410.35507886 -410.35507886 Force two-norm initial, final = 0.977129 7.37492e-12 Force max component initial, final = 0.890178 4.52532e-12 Final line search alpha, max atom move = 1 4.52532e-12 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50886 | 0.50886 | 0.50886 | 0.0 | 82.36 Neigh | 0.033128 | 0.033128 | 0.033128 | 0.0 | 5.36 Comm | 0.01988 | 0.01988 | 0.01988 | 0.0 | 3.22 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 0.11 Other | | 0.05517 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3604 ave 3604 max 3604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 19102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19102 -410.25645 -410.25645 388.9368 120.78153 -181.34214 1227.371 -410.25645 0 19200 -410.26351 -410.26351 -15.400363 -33.664731 -25.023436 12.487079 -410.26351 0 19300 -410.26351 -410.26351 0.91718453 0.38478542 1.1936284 1.1731398 -410.26351 0 19400 -410.26352 -410.26352 -0.043450481 -0.037746166 -0.042886725 -0.049718551 -410.26352 0 19500 -410.26352 -410.26352 -0.00012362934 -0.00019563986 0.00084034724 -0.0010155954 -410.26352 0 19600 -410.26352 -410.26352 5.5026174e-07 3.2151617e-07 4.1298137e-07 9.1628769e-07 -410.26352 0 19667 -410.26352 -410.26352 3.5388861e-08 6.5327761e-08 1.6224056e-08 2.4614767e-08 -410.26352 0 Loop time of 0.465085 on 1 procs for 565 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 = -410.256453467 -410.26351517 -410.26351517 Force two-norm initial, final = 1.12096 6.6804e-11 Force max component initial, final = 1.04989 5.59062e-11 Final line search alpha, max atom move = 1 5.59062e-11 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38501 | 0.38501 | 0.38501 | 0.0 | 82.78 Neigh | 0.022921 | 0.022921 | 0.022921 | 0.0 | 4.93 Comm | 0.015357 | 0.015357 | 0.015357 | 0.0 | 3.30 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.11 Other | | 0.04121 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 19667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19667 -410.15425 -410.15425 406.97393 21.126491 -118.42415 1318.2194 -410.15425 0 19700 -410.16189 -410.16189 103.14125 167.23255 136.85826 5.3329369 -410.16189 0 19800 -410.16239 -410.16239 -6.9485399 -4.419344 -1.4385652 -14.987711 -410.16239 0 19900 -410.1624 -410.1624 -2.2241666 -4.8325957 -0.96745983 -0.87244419 -410.1624 0 20000 -410.1624 -410.1624 -2.2463045 0.34350848 -1.2924044 -5.7900174 -410.1624 0 20100 -410.1624 -410.1624 0.085310885 0.38619757 -0.066380851 -0.063884066 -410.1624 0 20200 -410.1624 -410.1624 0.044075863 0.032471527 0.069914787 0.029841275 -410.1624 0 20300 -410.1624 -410.1624 0.010044111 0.032801251 -0.00073217078 -0.0019367474 -410.1624 0 20400 -410.1624 -410.1624 0.00052958222 -0.00093277503 -0.0010911539 0.0036126757 -410.1624 0 20448 -410.1624 -410.1624 -6.2278477e-05 0.0002569792 -0.00036757532 -7.6239313e-05 -410.1624 0 Loop time of 0.635126 on 1 procs for 781 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 = -410.154251623 -410.162403489 -410.162403489 Force two-norm initial, final = 1.19521 4.10935e-07 Force max component initial, final = 1.12795 3.1464e-07 Final line search alpha, max atom move = 1 3.1464e-07 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51905 | 0.51905 | 0.51905 | 0.0 | 81.72 Neigh | 0.038683 | 0.038683 | 0.038683 | 0.0 | 6.09 Comm | 0.020625 | 0.020625 | 0.020625 | 0.0 | 3.25 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.03 Modify | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 0.11 Other | | 0.05588 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 20448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20448 -410.04924 -410.04924 423.6102 -41.124518 -56.075717 1368.0308 -410.04924 0 20500 -410.05752 -410.05752 -8.3133569 -63.081052 172.69086 -134.54988 -410.05752 0 20600 -410.05786 -410.05786 8.6948341 23.631896 6.4671741 -4.0145683 -410.05786 0 20700 -410.05786 -410.05786 0.06014002 -0.31782886 0.3521395 0.14610942 -410.05786 0 20800 -410.05786 -410.05786 0.0013406966 -0.011987628 0.020524819 -0.0045151011 -410.05786 0 20900 -410.05786 -410.05786 0.0011588209 0.00011290473 0.0048894672 -0.0015259094 -410.05786 0 21000 -410.05786 -410.05786 0.00051342407 0.00042057639 0.00050054978 0.00061914604 -410.05786 0 21100 -410.05786 -410.05786 2.3077594e-05 0.00010310074 -9.2769427e-05 5.8901465e-05 -410.05786 0 21200 -410.05786 -410.05786 -3.9773554e-07 -5.2673493e-07 -3.1927091e-07 -3.4720078e-07 -410.05786 0 21249 -410.05786 -410.05786 -1.7984206e-08 -1.3023174e-08 -4.0627914e-08 -3.0153104e-10 -410.05786 0 Loop time of 0.643219 on 1 procs for 801 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 = -410.049237736 -410.057859435 -410.057859435 Force two-norm initial, final = 1.23786 3.70564e-11 Force max component initial, final = 1.17096 3.47871e-11 Final line search alpha, max atom move = 1 3.47871e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52277 | 0.52277 | 0.52277 | 0.0 | 81.27 Neigh | 0.042448 | 0.042448 | 0.042448 | 0.0 | 6.60 Comm | 0.020746 | 0.020746 | 0.020746 | 0.0 | 3.23 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.03 Modify | 0.00071955 | 0.00071955 | 0.00071955 | 0.0 | 0.11 Other | | 0.05637 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 104 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21249 -409.94746 -409.94746 444.87156 -58.575063 0.30536049 1392.8844 -409.94746 0 21300 -409.95577 -409.95577 16.889521 39.265455 2.1518991 9.251209 -409.95577 0 21400 -409.95602 -409.95602 -0.038623436 3.0146424 -5.9197046 2.7891919 -409.95602 0 21500 -409.95602 -409.95602 0.54656223 0.47464237 0.46726495 0.69777937 -409.95602 0 21600 -409.95602 -409.95602 8.2999392e-05 2.0922929e-05 0.00048595229 -0.00025787704 -409.95602 0 21700 -409.95602 -409.95602 -1.9287537e-08 1.2512071e-07 -3.8278383e-07 1.9980051e-07 -409.95602 0 21786 -409.95602 -409.95602 2.5841507e-09 9.7428757e-10 2.4066108e-09 4.3715537e-09 -409.95602 0 Loop time of 0.43016 on 1 procs for 537 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 = -409.947459746 -409.956023443 -409.956023443 Force two-norm initial, final = 1.25718 4.95265e-12 Force max component initial, final = 1.19264 3.74243e-12 Final line search alpha, max atom move = 1 3.74243e-12 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34698 | 0.34698 | 0.34698 | 0.0 | 80.66 Neigh | 0.031866 | 0.031866 | 0.031866 | 0.0 | 7.41 Comm | 0.013883 | 0.013883 | 0.013883 | 0.0 | 3.23 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.02 Modify | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.10 Other | | 0.03691 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3605 ave 3605 max 3605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 21786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21786 -409.85413 -409.85413 445.58014 -61.783305 37.228237 1361.2955 -409.85413 0 21800 -409.86096 -409.86096 25.559607 -42.859684 183.40926 -63.870758 -409.86096 0 21900 -409.86191 -409.86191 30.606368 35.954645 10.018571 45.845887 -409.86191 0 22000 -409.86194 -409.86194 2.4079936 6.0444857 -2.3162567 3.4957517 -409.86194 0 22100 -409.86194 -409.86194 0.69818434 -2.0112792 3.4102227 0.69560959 -409.86194 0 22200 -409.86194 -409.86194 0.027307346 0.73840078 -0.26350587 -0.39297288 -409.86194 0 22300 -409.86194 -409.86194 0.0018479878 0.0031450803 0.0022740609 0.00012482213 -409.86194 0 22400 -409.86194 -409.86194 0.0013071366 0.0015110918 0.0012253581 0.0011849601 -409.86194 0 22500 -409.86194 -409.86194 2.0255859e-06 2.2268255e-06 2.0338572e-06 1.816075e-06 -409.86194 0 22600 -409.86194 -409.86194 8.365264e-09 8.0519888e-09 1.7357508e-08 -3.1370503e-10 -409.86194 0 22647 -409.86194 -409.86194 -1.7057938e-09 1.8462519e-09 -1.1341347e-08 4.3777136e-09 -409.86194 0 Loop time of 0.700282 on 1 procs for 861 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 = -409.854133256 -409.861939663 -409.861939663 Force two-norm initial, final = 1.22599 1.09809e-11 Force max component initial, final = 1.16604 9.71787e-12 Final line search alpha, max atom move = 1 9.71787e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57924 | 0.57924 | 0.57924 | 0.0 | 82.71 Neigh | 0.034959 | 0.034959 | 0.034959 | 0.0 | 4.99 Comm | 0.022182 | 0.022182 | 0.022182 | 0.0 | 3.17 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.03 Modify | 0.00074244 | 0.00074244 | 0.00074244 | 0.0 | 0.11 Other | | 0.06298 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3605 ave 3605 max 3605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 22647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22647 -409.77177 -409.77177 399.87976 -91.64023 43.640374 1247.6391 -409.77177 0 22700 -409.778 -409.778 -61.08728 -40.541507 -35.496946 -107.22339 -409.778 0 22800 -409.77814 -409.77814 0.95524364 0.0004894642 2.011028 0.85421349 -409.77814 0 22900 -409.77814 -409.77814 0.56800347 0.9225351 0.11379234 0.66768297 -409.77814 0 23000 -409.77814 -409.77814 0.10728205 1.4622449 0.438649 -1.5790477 -409.77814 0 23100 -409.77814 -409.77814 -0.0020925102 0.0074254731 0.011726276 -0.025429279 -409.77814 0 23200 -409.77814 -409.77814 -6.6611233e-05 0.0011084149 -0.00079724296 -0.00051100566 -409.77814 0 23300 -409.77814 -409.77814 -2.9706337e-06 4.0277162e-07 2.7508786e-06 -1.2065551e-05 -409.77814 0 23400 -409.77814 -409.77814 3.8365835e-07 5.7991397e-07 1.9832677e-07 3.7273431e-07 -409.77814 0 23500 -409.77814 -409.77814 3.767723e-09 -1.6205819e-09 9.3751254e-09 3.5486257e-09 -409.77814 0 23600 -409.77814 -409.77814 -7.1338213e-10 2.2259221e-09 -2.1125426e-09 -2.2535259e-09 -409.77814 0 23611 -409.77814 -409.77814 -1.2520821e-09 -7.4026378e-09 -1.9520767e-09 5.5984682e-09 -409.77814 0 Loop time of 0.791226 on 1 procs for 964 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.771774297 -409.778137504 -409.778137504 Force two-norm initial, final = 1.12397 8.48689e-12 Force max component initial, final = 1.06909 6.3465e-12 Final line search alpha, max atom move = 1 6.3465e-12 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66402 | 0.66402 | 0.66402 | 0.0 | 83.92 Neigh | 0.02575 | 0.02575 | 0.02575 | 0.0 | 3.25 Comm | 0.02535 | 0.02535 | 0.02535 | 0.0 | 3.20 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.00087047 | 0.00087047 | 0.00087047 | 0.0 | 0.11 Other | | 0.07505 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 23611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23611 -409.70007 -409.70007 321.88254 -139.55776 30.221051 1074.9843 -409.70007 0 23700 -409.70475 -409.70475 6.3362304 -8.1509767 23.316008 3.84366 -409.70475 0 23800 -409.70476 -409.70476 -1.3202654 -3.8566782 -1.9772053 1.8730875 -409.70476 0 23900 -409.70476 -409.70476 -0.073473515 -0.26555092 0.031804416 0.013325956 -409.70476 0 24000 -409.70476 -409.70476 0.00058853702 0.00048022836 0.00078597837 0.00049940432 -409.70476 0 24100 -409.70476 -409.70476 3.2911114e-06 6.1908696e-05 -3.853996e-05 -1.3495402e-05 -409.70476 0 24200 -409.70476 -409.70476 -1.8890498e-09 7.7810035e-08 8.85385e-09 -9.2331034e-08 -409.70476 0 24288 -409.70476 -409.70476 -6.8258261e-09 -1.3098781e-08 2.2669533e-09 -9.6456503e-09 -409.70476 0 Loop time of 0.545351 on 1 procs for 677 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 = -409.700071555 -409.704763851 -409.704763851 Force two-norm initial, final = 0.973266 1.42161e-11 Force max component initial, final = 0.921462 1.12331e-11 Final line search alpha, max atom move = 1 1.12331e-11 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45515 | 0.45515 | 0.45515 | 0.0 | 83.46 Neigh | 0.021661 | 0.021661 | 0.021661 | 0.0 | 3.97 Comm | 0.017478 | 0.017478 | 0.017478 | 0.0 | 3.20 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 0.11 Other | | 0.05033 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 24288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24288 -409.63813 -409.63813 255.74593 -146.77604 20.49925 893.51459 -409.63813 0 24300 -409.64089 -409.64089 -52.938136 -35.251543 -71.81385 -51.749014 -409.64089 0 24400 -409.64139 -409.64139 2.5011093 2.434245 2.5980159 2.4710671 -409.64139 0 24500 -409.6414 -409.6414 -0.40242884 0.62533047 0.17455832 -2.0071753 -409.6414 0 24600 -409.6414 -409.6414 0.44173157 0.34373654 0.6025406 0.37891757 -409.6414 0 24700 -409.6414 -409.6414 -0.11333242 -0.1248443 -0.10465832 -0.11049465 -409.6414 0 24800 -409.6414 -409.6414 0.00030838224 0.0017140267 -0.0011089436 0.00032006364 -409.6414 0 24900 -409.6414 -409.6414 -1.7592213e-06 -1.385489e-06 -2.1368506e-06 -1.7553243e-06 -409.6414 0 24988 -409.6414 -409.6414 -3.0972501e-08 -3.5339921e-08 -1.9666622e-08 -3.7910959e-08 -409.6414 0 Loop time of 0.586157 on 1 procs for 700 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.638128909 -409.641400287 -409.641400287 Force two-norm initial, final = 0.813102 6.57388e-11 Force max component initial, final = 0.766124 3.25027e-11 Final line search alpha, max atom move = 1 3.25027e-11 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4843 | 0.4843 | 0.4843 | 0.0 | 82.62 Neigh | 0.027239 | 0.027239 | 0.027239 | 0.0 | 4.65 Comm | 0.019311 | 0.019311 | 0.019311 | 0.0 | 3.29 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.03 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.13 Other | | 0.05441 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 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 : 24988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24988 -409.58612 -409.58612 214.92839 -97.389053 20.225887 721.94832 -409.58612 0 25000 -409.58796 -409.58796 -30.143618 3.2015992 -50.439271 -43.193183 -409.58796 0 25100 -409.58828 -409.58828 0.97157069 1.6101039 1.9456079 -0.64099973 -409.58828 0 25200 -409.5883 -409.5883 -0.34305047 -0.4112478 0.57688126 -1.1947849 -409.5883 0 25300 -409.5883 -409.5883 -0.65611225 -0.50677252 -1.5955266 0.13396236 -409.5883 0 25400 -409.5883 -409.5883 -0.018876977 -0.023725635 -0.017782458 -0.015122837 -409.5883 0 25500 -409.5883 -409.5883 -0.00033164747 -0.00013863543 -0.00073783166 -0.00011847532 -409.5883 0 25600 -409.5883 -409.5883 -8.0187515e-05 5.0969388e-05 -0.00030200113 1.0469199e-05 -409.5883 0 25700 -409.5883 -409.5883 -2.7958482e-08 -5.0887024e-08 -5.3933515e-09 -2.7595069e-08 -409.5883 0 25800 -409.5883 -409.5883 -4.5099397e-09 -1.1805762e-08 -2.3104425e-09 5.8638544e-10 -409.5883 0 25809 -409.5883 -409.5883 3.5138474e-09 3.4980653e-09 5.9990743e-09 1.0444026e-09 -409.5883 0 Loop time of 0.646136 on 1 procs for 821 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 = -409.58611918 -409.588296179 -409.588296179 Force two-norm initial, final = 0.65512 1.00665e-11 Force max component initial, final = 0.61916 5.14581e-12 Final line search alpha, max atom move = 1 5.14581e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54323 | 0.54323 | 0.54323 | 0.0 | 84.07 Neigh | 0.021528 | 0.021528 | 0.021528 | 0.0 | 3.33 Comm | 0.020263 | 0.020263 | 0.020263 | 0.0 | 3.14 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.02 Modify | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 0.11 Other | | 0.06022 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 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 : 25809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25809 -409.54497 -409.54497 180.55976 -31.181706 20.135538 552.72546 -409.54497 0 25900 -409.54628 -409.54628 -5.6901646 -9.6844777 0.049282967 -7.435299 -409.54628 0 26000 -409.54628 -409.54628 0.47051195 0.90799537 0.33348534 0.17005513 -409.54628 0 26100 -409.54628 -409.54628 0.57634214 -0.44089625 1.2033953 0.96652738 -409.54628 0 26200 -409.54628 -409.54628 0.075293802 0.14095032 0.013020915 0.071910172 -409.54628 0 26300 -409.54628 -409.54628 0.034406844 0.03251835 -0.056444857 0.12714704 -409.54628 0 26400 -409.54628 -409.54628 0.011498503 -0.012882509 0.0065603478 0.04081767 -409.54628 0 26500 -409.54628 -409.54628 0.0068393109 -0.017940398 0.019692612 0.018765719 -409.54628 0 26600 -409.54628 -409.54628 -6.0816794e-05 7.7106202e-05 0.00025308538 -0.00051264196 -409.54628 0 26700 -409.54628 -409.54628 -4.0758185e-07 -4.0367412e-07 -4.8473122e-07 -3.343402e-07 -409.54628 0 26725 -409.54628 -409.54628 2.0391854e-08 7.0008938e-08 1.0336231e-08 -1.9169608e-08 -409.54628 0 Loop time of 0.738208 on 1 procs for 916 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 = -409.544969206 -409.546283987 -409.546283987 Force two-norm initial, final = 0.498934 6.42369e-11 Force max component initial, final = 0.474124 6.00655e-11 Final line search alpha, max atom move = 1 6.00655e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62695 | 0.62695 | 0.62695 | 0.0 | 84.93 Neigh | 0.017106 | 0.017106 | 0.017106 | 0.0 | 2.32 Comm | 0.022918 | 0.022918 | 0.022918 | 0.0 | 3.10 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00083661 | 0.00083661 | 0.00083661 | 0.0 | 0.11 Other | | 0.07022 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26725 -409.51581 -409.51581 133.22633 8.2139707 13.445159 378.01987 -409.51581 0 26800 -409.51644 -409.51644 6.7241772 1.3131499 6.7527338 12.106648 -409.51644 0 26900 -409.51644 -409.51644 0.90251601 1.5863325 0.52569707 0.59551845 -409.51644 0 27000 -409.51645 -409.51645 -1.542188 -1.958158 -2.5881928 -0.080213139 -409.51645 0 27100 -409.51645 -409.51645 -0.12596373 -0.080172643 -0.16305711 -0.13466144 -409.51645 0 27200 -409.51645 -409.51645 -0.00025964994 0.00109854 0.0027663604 -0.0046438502 -409.51645 0 27300 -409.51645 -409.51645 -6.3109722e-07 3.5078587e-06 -8.4814609e-06 3.0803104e-06 -409.51645 0 27400 -409.51645 -409.51645 -2.0356904e-07 6.323732e-07 -1.4339912e-07 -1.0996812e-06 -409.51645 0 27500 -409.51645 -409.51645 4.3178343e-08 3.5039875e-08 3.860459e-08 5.5890563e-08 -409.51645 0 27520 -409.51645 -409.51645 -1.7098006e-08 -1.3129607e-08 -1.7711252e-08 -2.0453159e-08 -409.51645 0 Loop time of 0.638682 on 1 procs for 795 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.515807406 -409.5164488 -409.5164488 Force two-norm initial, final = 0.341364 2.59735e-11 Force max component initial, final = 0.324317 1.75476e-11 Final line search alpha, max atom move = 1 1.75476e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54694 | 0.54694 | 0.54694 | 0.0 | 85.64 Neigh | 0.014673 | 0.014673 | 0.014673 | 0.0 | 2.30 Comm | 0.018532 | 0.018532 | 0.018532 | 0.0 | 2.90 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.12 Other | | 0.05764 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3596 ave 3596 max 3596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 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 : 27520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27520 -409.49979 -409.49979 71.682493 14.243016 1.3078593 199.4966 -409.49979 0 27600 -409.49998 -409.49998 -6.9345959 -12.385705 -6.9596324 -1.4584505 -409.49998 0 27700 -409.49998 -409.49998 -1.3291989 -2.9575383 -1.0138874 -0.01617086 -409.49998 0 27800 -409.49998 -409.49998 -1.1842943 -0.61044188 -0.7952413 -2.1471996 -409.49998 0 27900 -409.49998 -409.49998 -0.11037215 -0.09927128 -0.13264951 -0.099195654 -409.49998 0 28000 -409.49998 -409.49998 -0.021270435 -0.038898599 -0.048017035 0.023104328 -409.49998 0 28070 -409.49998 -409.49998 -5.068469e-05 3.7106152e-05 -0.00023562265 4.6462431e-05 -409.49998 0 Loop time of 0.445031 on 1 procs for 550 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.499792743 -409.499984222 -409.499984222 Force two-norm initial, final = 0.180982 5.85597e-07 Force max component initial, final = 0.171177 2.0219e-07 Final line search alpha, max atom move = 1 2.0219e-07 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37242 | 0.37242 | 0.37242 | 0.0 | 83.68 Neigh | 0.015699 | 0.015699 | 0.015699 | 0.0 | 3.53 Comm | 0.013739 | 0.013739 | 0.013739 | 0.0 | 3.09 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 0.12 Other | | 0.04257 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3596 ave 3596 max 3596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 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 : 28070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28070 -409.49785 -409.49785 8.9243364 13.169328 -11.392869 24.99655 -409.49785 0 28100 -409.49786 -409.49786 2.2642254 0.8065324 4.7521521 1.2339918 -409.49786 0 28200 -409.49786 -409.49786 1.2247297 -0.27224777 2.6858467 1.2605901 -409.49786 0 28300 -409.49786 -409.49786 0.11029175 0.069939008 0.16637945 0.094556777 -409.49786 0 28400 -409.49786 -409.49786 0.043438107 0.07057647 -0.01278108 0.07251893 -409.49786 0 28500 -409.49786 -409.49786 6.3142351e-06 0.00013858775 -0.00012247669 2.8316387e-06 -409.49786 0 28600 -409.49786 -409.49786 4.7852562e-07 -8.4234738e-06 -6.7669443e-06 1.6625995e-05 -409.49786 0 28700 -409.49786 -409.49786 -5.3654971e-08 -6.5484242e-08 -8.8312616e-08 -7.1680549e-09 -409.49786 0 28746 -409.49786 -409.49786 3.6362057e-10 -2.5261312e-11 -3.0379881e-10 1.4199218e-09 -409.49786 0 Loop time of 0.708333 on 1 procs for 676 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 = -409.497848541 -409.497860686 -409.497860686 Force two-norm initial, final = 0.0300403 3.2792e-12 Force max component initial, final = 0.0214497 1.21845e-12 Final line search alpha, max atom move = 1 1.21845e-12 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61134 | 0.61134 | 0.61134 | 0.0 | 86.31 Neigh | 0.0014069 | 0.0014069 | 0.0014069 | 0.0 | 0.20 Comm | 0.015874 | 0.015874 | 0.015874 | 0.0 | 2.24 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 0.09 Other | | 0.07896 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 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 : 28746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28746 -409.51001 -409.51001 -53.581232 9.6552054 -24.460728 -145.93817 -409.51001 0 28800 -409.51012 -409.51012 1.8198914 1.326466 4.6536588 -0.52045075 -409.51012 0 28900 -409.51012 -409.51012 -0.58579264 -0.024040719 -0.7719885 -0.9613487 -409.51012 0 29000 -409.51012 -409.51012 0.022066963 0.071592197 0.038315451 -0.043706761 -409.51012 0 29100 -409.51012 -409.51012 2.2901813e-06 0.00011659574 -0.0001327092 2.2984005e-05 -409.51012 0 29200 -409.51012 -409.51012 2.8670216e-07 1.265329e-06 -8.4207288e-07 4.3685037e-07 -409.51012 0 29236 -409.51012 -409.51012 5.0238328e-08 7.0877684e-08 4.1894829e-08 3.7942469e-08 -409.51012 0 Loop time of 0.457734 on 1 procs for 490 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 = -409.510013379 -409.510123712 -409.510123712 Force two-norm initial, final = 0.134344 7.86594e-11 Force max component initial, final = 0.125232 6.08171e-11 Final line search alpha, max atom move = 1 6.08171e-11 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3887 | 0.3887 | 0.3887 | 0.0 | 84.92 Neigh | 0.0099361 | 0.0099361 | 0.0099361 | 0.0 | 2.17 Comm | 0.023788 | 0.023788 | 0.023788 | 0.0 | 5.20 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.10 Other | | 0.03478 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3596 ave 3596 max 3596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 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 : 29236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29236 -409.53533 -409.53533 -117.04384 4.2834547 -37.980654 -317.43431 -409.53533 0 29300 -409.5358 -409.5358 2.4214664 -8.405249 8.6693942 7.0002539 -409.5358 0 29400 -409.53581 -409.53581 -0.33322668 -1.3189036 -0.34076353 0.65998706 -409.53581 0 29500 -409.53581 -409.53581 -0.047273435 -0.23375061 -0.076211341 0.16814165 -409.53581 0 29600 -409.53581 -409.53581 -9.6925107e-05 -0.027899754 0.025727603 0.0018813757 -409.53581 0 29700 -409.53581 -409.53581 1.2901077e-05 -0.00016906345 0.00020188008 5.8865986e-06 -409.53581 0 29800 -409.53581 -409.53581 4.2771487e-10 -3.1169633e-09 1.9643011e-08 -1.5242903e-08 -409.53581 0 29900 -409.53581 -409.53581 5.2123204e-09 5.6768472e-09 3.9623968e-09 5.9977172e-09 -409.53581 0 29901 -409.53581 -409.53581 1.0173859e-09 6.046651e-09 7.7301745e-10 -3.7675108e-09 -409.53581 0 Loop time of 0.558339 on 1 procs for 665 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 = -409.535330631 -409.535812715 -409.535812715 Force two-norm initial, final = 0.288428 6.4616e-12 Force max component initial, final = 0.272381 5.18775e-12 Final line search alpha, max atom move = 1 5.18775e-12 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46121 | 0.46121 | 0.46121 | 0.0 | 82.60 Neigh | 0.018116 | 0.018116 | 0.018116 | 0.0 | 3.24 Comm | 0.016356 | 0.016356 | 0.016356 | 0.0 | 2.93 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.03 Modify | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.10 Other | | 0.06192 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15593 ave 15593 max 15593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15593 Ave neighs/atom = 134.422 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 : 29901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29901 -409.57268 -409.57268 -171.43079 22.461913 -47.30125 -489.45302 -409.57268 0 30000 -409.57378 -409.57378 17.604916 5.5905204 20.49385 26.730377 -409.57378 0 30100 -409.57378 -409.57378 1.4757125 1.3639526 0.38689836 2.6762865 -409.57378 0 30200 -409.57378 -409.57378 0.003741766 -0.10558033 0.1409229 -0.024117269 -409.57378 0 30212 -409.57378 -409.57378 0.018425544 -0.087168193 0.18366855 -0.041223721 -409.57378 0 Loop time of 0.330567 on 1 procs for 311 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.572675642 -409.573783204 -409.573783204 Force two-norm initial, final = 0.44275 0.000194141 Force max component initial, final = 0.419936 0.000157561 Final line search alpha, max atom move = 1 0.000157561 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26839 | 0.26839 | 0.26839 | 0.0 | 81.19 Neigh | 0.027047 | 0.027047 | 0.027047 | 0.0 | 8.18 Comm | 0.0094156 | 0.0094156 | 0.0094156 | 0.0 | 2.85 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00030565 | 0.00030565 | 0.00030565 | 0.0 | 0.09 Other | | 0.02536 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3604 ave 3604 max 3604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 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 : 30212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30212 -409.62134 -409.62134 -212.54675 72.029215 -47.042564 -662.62691 -409.62134 0 30300 -409.6233 -409.6233 -14.566715 -39.788469 -4.3196773 0.40800054 -409.6233 0 30400 -409.62331 -409.62331 -1.6546013 -2.4379999 -3.24751 0.721706 -409.62331 0 30500 -409.62331 -409.62331 -0.99050283 0.47269002 -1.5179142 -1.9262843 -409.62331 0 30600 -409.62331 -409.62331 -0.052019584 0.034818374 -0.17551812 -0.015359007 -409.62331 0 30700 -409.62331 -409.62331 -0.010816878 -0.0058864727 -0.0085423276 -0.018021834 -409.62331 0 30800 -409.62331 -409.62331 0.00071944464 0.0022978149 -0.0017544275 0.0016149465 -409.62331 0 30900 -409.62331 -409.62331 -2.4108181e-06 1.2113618e-05 3.6040242e-06 -2.2950097e-05 -409.62331 0 31000 -409.62331 -409.62331 -2.0325011e-09 -9.0688477e-09 1.0009854e-08 -7.0385095e-09 -409.62331 0 31065 -409.62331 -409.62331 1.2532804e-08 -1.1145448e-08 2.1636428e-08 2.7107433e-08 -409.62331 0 Loop time of 0.776939 on 1 procs for 853 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 = -409.621337643 -409.623306777 -409.623306777 Force two-norm initial, final = 0.598962 3.15211e-11 Force max component initial, final = 0.568419 2.32546e-11 Final line search alpha, max atom move = 1 2.32546e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64684 | 0.64684 | 0.64684 | 0.0 | 83.25 Neigh | 0.021271 | 0.021271 | 0.021271 | 0.0 | 2.74 Comm | 0.021311 | 0.021311 | 0.021311 | 0.0 | 2.74 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00079966 | 0.00079966 | 0.00079966 | 0.0 | 0.10 Other | | 0.08657 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 31065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31065 -409.68109 -409.68109 -252.55511 120.14182 -41.067031 -836.74013 -409.68109 0 31100 -409.68396 -409.68396 74.522515 -0.82365133 65.889679 158.50152 -409.68396 0 31200 -409.68417 -409.68417 -1.7521433 -5.5274207 3.3271312 -3.0561404 -409.68417 0 31300 -409.68417 -409.68417 0.040132828 0.070858402 -0.031875469 0.08141555 -409.68417 0 31400 -409.68417 -409.68417 -0.056981544 -0.1250278 -0.028651676 -0.017265151 -409.68417 0 31500 -409.68417 -409.68417 -0.0078895468 -0.012381698 -0.033428296 0.022141353 -409.68417 0 31600 -409.68417 -409.68417 -0.00013294392 -9.2567549e-05 -0.00090203507 0.00059577086 -409.68417 0 31700 -409.68417 -409.68417 -6.5419639e-07 2.3081955e-06 -1.1683669e-05 7.4128843e-06 -409.68417 0 31746 -409.68417 -409.68417 -3.2666337e-06 -3.0330767e-06 -4.1021426e-06 -2.6646818e-06 -409.68417 0 Loop time of 0.625631 on 1 procs for 681 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 = -409.681088012 -409.684173949 -409.684173949 Force two-norm initial, final = 0.756593 5.04096e-09 Force max component initial, final = 0.717626 3.51742e-09 Final line search alpha, max atom move = 1 3.51742e-09 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5174 | 0.5174 | 0.5174 | 0.0 | 82.70 Neigh | 0.030228 | 0.030228 | 0.030228 | 0.0 | 4.83 Comm | 0.02763 | 0.02763 | 0.02763 | 0.0 | 4.42 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.10 Other | | 0.04963 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 31746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31746 -409.75222 -409.75222 -305.54245 127.04705 -38.83439 -1004.84 -409.75222 0 31800 -409.75652 -409.75652 5.8042842 -1.8491197 16.225326 3.0366468 -409.75652 0 31900 -409.75667 -409.75667 -2.2374827 4.1085395 -2.1246206 -8.6963672 -409.75667 0 32000 -409.75667 -409.75667 -0.043982005 -0.070304845 -0.039700452 -0.021940717 -409.75667 0 32100 -409.75667 -409.75667 -0.0086486002 -0.0079597997 -0.0082669703 -0.0097190307 -409.75667 0 32200 -409.75667 -409.75667 -2.9335749e-06 5.2474096e-05 4.0558836e-06 -6.5330704e-05 -409.75667 0 32300 -409.75667 -409.75667 3.4352565e-08 -2.5682628e-07 2.3090854e-07 1.2897544e-07 -409.75667 0 32374 -409.75667 -409.75667 4.2660255e-09 1.2207123e-08 -2.7482085e-09 3.3391624e-09 -409.75667 0 Loop time of 0.476409 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 = -409.752216032 -409.756674666 -409.756674666 Force two-norm initial, final = 0.905417 1.24643e-11 Force max component initial, final = 0.861575 1.04618e-11 Final line search alpha, max atom move = 1 1.04618e-11 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39015 | 0.39015 | 0.39015 | 0.0 | 81.89 Neigh | 0.026716 | 0.026716 | 0.026716 | 0.0 | 5.61 Comm | 0.015694 | 0.015694 | 0.015694 | 0.0 | 3.29 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.12 Other | | 0.04319 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 32374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32374 -409.83548 -409.83548 -370.62585 86.488111 -44.716014 -1153.6496 -409.83548 0 32400 -409.84106 -409.84106 -16.853324 -28.688446 -18.737743 -3.1337816 -409.84106 0 32500 -409.84147 -409.84147 5.8871382 1.7197161 9.1120815 6.829617 -409.84147 0 32600 -409.84148 -409.84148 0.21896486 -0.48197229 3.6082433 -2.4693764 -409.84148 0 32700 -409.84148 -409.84148 -0.22142312 -0.47653068 -1.1571546 0.96941593 -409.84148 0 32800 -409.84148 -409.84148 0.099959435 -0.059826822 0.22230679 0.13739834 -409.84148 0 32900 -409.84148 -409.84148 0.072834807 0.093916169 0.085172434 0.039415819 -409.84148 0 33000 -409.84148 -409.84148 0.0087948984 -0.00087715855 0.020115847 0.0071460068 -409.84148 0 33100 -409.84148 -409.84148 0.0014128429 0.00087016312 0.0019340591 0.0014343065 -409.84148 0 33200 -409.84148 -409.84148 -2.4838633e-07 -2.0276167e-07 -3.8356635e-07 -1.5883097e-07 -409.84148 0 33300 -409.84148 -409.84148 3.0346403e-09 -2.9589063e-10 2.4626996e-09 6.9371121e-09 -409.84148 0 33302 -409.84148 -409.84148 1.2612521e-08 1.6798681e-08 1.3301741e-08 7.7371416e-09 -409.84148 0 Loop time of 0.764594 on 1 procs for 928 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.835482557 -409.841478043 -409.841478043 Force two-norm initial, final = 1.03512 2.00825e-11 Force max component initial, final = 0.988864 1.43915e-11 Final line search alpha, max atom move = 1 1.43915e-11 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62591 | 0.62591 | 0.62591 | 0.0 | 81.86 Neigh | 0.031909 | 0.031909 | 0.031909 | 0.0 | 4.17 Comm | 0.039631 | 0.039631 | 0.039631 | 0.0 | 5.18 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.10 Other | | 0.06619 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 33302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33302 -409.93138 -409.93138 -421.51649 42.503634 -43.693445 -1263.3597 -409.93138 0 33400 -409.93871 -409.93871 40.458551 45.7978 31.983261 43.594592 -409.93871 0 33500 -409.93878 -409.93878 -2.541405 2.7307723 -1.6209979 -8.7339895 -409.93878 0 33600 -409.93878 -409.93878 -0.10767733 0.005920993 -0.20554285 -0.12341013 -409.93878 0 33700 -409.93878 -409.93878 -1.0992391e-05 5.8853309e-06 -2.3339936e-05 -1.5522567e-05 -409.93878 0 33800 -409.93878 -409.93878 4.4535383e-09 3.9660437e-08 2.4769411e-08 -5.1069233e-08 -409.93878 0 33896 -409.93878 -409.93878 1.7956851e-09 1.6491494e-09 2.535866e-09 1.2020401e-09 -409.93878 0 Loop time of 0.600536 on 1 procs for 594 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.931380262 -409.93878232 -409.93878232 Force two-norm initial, final = 1.1327 3.40748e-12 Force max component initial, final = 1.08251 2.17204e-12 Final line search alpha, max atom move = 1 2.17204e-12 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49407 | 0.49407 | 0.49407 | 0.0 | 82.27 Neigh | 0.032022 | 0.032022 | 0.032022 | 0.0 | 5.33 Comm | 0.015607 | 0.015607 | 0.015607 | 0.0 | 2.60 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.09 Other | | 0.05823 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 33896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33896 -410.03853 -410.03853 -435.82754 25.941935 -17.785246 -1315.6393 -410.03853 0 33900 -410.04273 -410.04273 -1381.7858 -2121.4877 -1636.5185 -387.35133 -410.04273 0 34000 -410.04671 -410.04671 -33.266991 -61.785383 -24.059031 -13.956558 -410.04671 0 34100 -410.04682 -410.04682 1.2558834 1.201615 1.3085765 1.2574589 -410.04682 0 34200 -410.04683 -410.04683 -0.15113926 -0.315468 0.29396751 -0.43191729 -410.04683 0 34300 -410.04683 -410.04683 -0.0669895 0.64721447 -0.41090521 -0.43727776 -410.04683 0 34400 -410.04683 -410.04683 -0.0063561355 -0.003768054 -0.011231833 -0.0040685192 -410.04683 0 34500 -410.04683 -410.04683 -6.7416186e-05 -9.5493607e-05 -3.8019483e-05 -6.873547e-05 -410.04683 0 34578 -410.04683 -410.04683 -5.6833705e-08 1.5467825e-09 -7.1871932e-08 -1.0017597e-07 -410.04683 0 Loop time of 0.592174 on 1 procs for 682 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 = -410.038529795 -410.046826944 -410.046826944 Force two-norm initial, final = 1.18097 5.42601e-10 Force max component initial, final = 1.12685 1.05525e-10 Final line search alpha, max atom move = 1 1.05525e-10 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4754 | 0.4754 | 0.4754 | 0.0 | 80.28 Neigh | 0.048402 | 0.048402 | 0.048402 | 0.0 | 8.17 Comm | 0.018643 | 0.018643 | 0.018643 | 0.0 | 3.15 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.10 Other | | 0.049 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 34578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34578 -410.15269 -410.15269 -414.15226 22.320602 33.679978 -1298.4573 -410.15269 0 34600 -410.16027 -410.16027 -17.710436 -31.643669 -24.241787 2.7541476 -410.16027 0 34700 -410.1611 -410.1611 -2.9439987 -6.6663227 -1.302726 -0.86294733 -410.1611 0 34800 -410.16111 -410.16111 -3.7239981 0.028413469 -7.485079 -3.7153287 -410.16111 0 34900 -410.16111 -410.16111 -0.3662233 -0.28870793 -0.51032988 -0.29963211 -410.16111 0 35000 -410.16111 -410.16111 0.62639402 0.60584469 0.89837784 0.37495952 -410.16111 0 35100 -410.16111 -410.16111 -0.0046300049 -0.0044402829 -0.00051916072 -0.0089305709 -410.16111 0 35200 -410.16111 -410.16111 -0.0014495414 0.00067289893 -0.0066467858 0.0016252626 -410.16111 0 35300 -410.16111 -410.16111 -8.7862192e-05 -5.8047764e-05 -4.393298e-05 -0.00016160583 -410.16111 0 35400 -410.16111 -410.16111 -2.4918571e-08 -2.689249e-08 -2.5588667e-08 -2.2274557e-08 -410.16111 0 35500 -410.16111 -410.16111 -3.1606593e-08 -3.968133e-08 -3.1552379e-08 -2.358607e-08 -410.16111 0 35556 -410.16111 -410.16111 -5.7964445e-10 -5.3832895e-09 7.5931688e-10 2.8850393e-09 -410.16111 0 Loop time of 0.79453 on 1 procs for 978 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.152686074 -410.161107434 -410.161107434 Force two-norm initial, final = 1.16891 7.17076e-12 Force max component initial, final = 1.11169 4.60635e-12 Final line search alpha, max atom move = 1 4.60635e-12 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66367 | 0.66367 | 0.66367 | 0.0 | 83.53 Neigh | 0.030206 | 0.030206 | 0.030206 | 0.0 | 3.80 Comm | 0.024541 | 0.024541 | 0.024541 | 0.0 | 3.09 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00085449 | 0.00085449 | 0.00085449 | 0.0 | 0.11 Other | | 0.07509 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 79 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35556 -410.2671 -410.2671 -368.98904 3.9234284 99.375913 -1210.2665 -410.2671 0 35600 -410.27437 -410.27437 -61.051308 -110.31194 -81.481688 8.639702 -410.27437 0 35700 -410.27478 -410.27478 5.7007485 21.934705 15.556621 -20.389081 -410.27478 0 35800 -410.2748 -410.2748 -2.1473074 -1.2781685 -1.9109892 -3.2527643 -410.2748 0 35900 -410.2748 -410.2748 -0.37910934 -0.13164597 1.5774652 -2.5831472 -410.2748 0 36000 -410.2748 -410.2748 -0.35501306 -0.28707494 -0.30906925 -0.468895 -410.2748 0 36100 -410.2748 -410.2748 0.0051681649 -0.028355752 -0.041462707 0.085322954 -410.2748 0 36200 -410.2748 -410.2748 0.0024897387 0.0061085488 0.00077233737 0.00058833003 -410.2748 0 36300 -410.2748 -410.2748 0.0001057087 0.00010633885 0.00010550289 0.00010528436 -410.2748 0 36400 -410.2748 -410.2748 -1.2774544e-09 1.5142321e-10 4.3620039e-10 -4.4199869e-09 -410.2748 0 36412 -410.2748 -410.2748 1.1037472e-08 1.5993303e-08 5.7503434e-09 1.1368768e-08 -410.2748 0 Loop time of 0.738608 on 1 procs for 856 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.267095704 -410.274804115 -410.274804115 Force two-norm initial, final = 1.09615 1.78356e-11 Force max component initial, final = 1.03581 1.36811e-11 Final line search alpha, max atom move = 1 1.36811e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59455 | 0.59455 | 0.59455 | 0.0 | 80.50 Neigh | 0.054542 | 0.054542 | 0.054542 | 0.0 | 7.38 Comm | 0.024546 | 0.024546 | 0.024546 | 0.0 | 3.32 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.0007782 | 0.0007782 | 0.0007782 | 0.0 | 0.11 Other | | 0.06401 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 Neighbor list builds = 144 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 : 36412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36412 -410.37356 -410.37356 -310.49893 -42.35446 167.87186 -1057.0142 -410.37356 0 36500 -410.37977 -410.37977 8.8191789 16.929921 -9.327785 18.8554 -410.37977 0 36600 -410.3798 -410.3798 -6.5518744 -13.783401 3.1151689 -8.9873914 -410.3798 0 36700 -410.3798 -410.3798 4.8764155 6.4854899 1.425822 6.7179346 -410.3798 0 36800 -410.37981 -410.37981 1.2457974 -0.8413598 0.016455222 4.5622967 -410.37981 0 36900 -410.37981 -410.37981 0.22976906 0.073120247 0.19403277 0.42215417 -410.37981 0 37000 -410.37981 -410.37981 0.19233486 0.086121077 0.19953293 0.29135058 -410.37981 0 37100 -410.37981 -410.37981 0.010363998 0.0043529174 0.018397696 0.0083413806 -410.37981 0 37114 -410.37981 -410.37981 0.0077244916 0.015436466 -0.0051971101 0.012934119 -410.37981 0 Loop time of 0.541951 on 1 procs for 702 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.373557321 -410.379806212 -410.379806212 Force two-norm initial, final = 0.96972 2.71823e-05 Force max component initial, final = 0.90437 1.32023e-05 Final line search alpha, max atom move = 1 1.32023e-05 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43824 | 0.43824 | 0.43824 | 0.0 | 80.86 Neigh | 0.034997 | 0.034997 | 0.034997 | 0.0 | 6.46 Comm | 0.018007 | 0.018007 | 0.018007 | 0.0 | 3.32 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.11 Other | | 0.04998 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 Neighbor list builds = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37114 -410.46369 -410.46369 -244.12054 -113.79448 231.64219 -850.20931 -410.46369 0 37200 -410.46797 -410.46797 -3.6708867 12.936287 -29.934174 5.9852263 -410.46797 0 37300 -410.468 -410.468 0.43193753 -3.6151664 3.1355169 1.775462 -410.468 0 37400 -410.468 -410.468 -0.32922 -0.54985336 -0.46304392 0.025237268 -410.468 0 37500 -410.468 -410.468 0.04182995 -0.953377 0.6667962 0.41207066 -410.468 0 37567 -410.468 -410.468 -0.00048488626 -0.0010185408 -0.0036007672 0.0031646492 -410.468 0 Loop time of 0.558817 on 1 procs for 453 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.463690981 -410.46800468 -410.46800468 Force two-norm initial, final = 0.804981 1.42762e-05 Force max component initial, final = 0.727252 3.17647e-06 Final line search alpha, max atom move = 1 3.17647e-06 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47113 | 0.47113 | 0.47113 | 0.0 | 84.31 Neigh | 0.02298 | 0.02298 | 0.02298 | 0.0 | 4.11 Comm | 0.011789 | 0.011789 | 0.011789 | 0.0 | 2.11 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.01 Modify | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.07 Other | | 0.05245 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 Neighbor list builds = 58 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37567 -410.5305 -410.5305 -172.13071 -197.48704 287.35511 -606.2602 -410.5305 0 37600 -410.53273 -410.53273 -4.8304065 -0.21934633 0.22023389 -14.492107 -410.53273 0 37700 -410.53285 -410.53285 4.9938405 0.16856005 2.6059107 12.207051 -410.53285 0 37800 -410.53285 -410.53285 3.5376645 8.1904858 2.832941 -0.41043327 -410.53285 0 37900 -410.53285 -410.53285 1.9575679 -0.66685011 3.8453865 2.6941675 -410.53285 0 38000 -410.53286 -410.53286 0.056454501 -0.55958462 0.85218574 -0.12323762 -410.53286 0 38100 -410.53286 -410.53286 -0.19689153 -0.50940596 0.30626657 -0.3875352 -410.53286 0 38200 -410.53286 -410.53286 -0.026378461 -0.24656347 0.1062503 0.061177789 -410.53286 0 38300 -410.53286 -410.53286 -0.020538886 -0.051625919 0.012690342 -0.022681081 -410.53286 0 38358 -410.53286 -410.53286 0.00028970485 0.00030823525 0.00024835409 0.0003125252 -410.53286 0 Loop time of 0.632399 on 1 procs for 791 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 = -410.530503928 -410.532855903 -410.532855903 Force two-norm initial, final = 0.629429 7.07629e-07 Force max component initial, final = 0.518487 2.67329e-07 Final line search alpha, max atom move = 1 2.67329e-07 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51925 | 0.51925 | 0.51925 | 0.0 | 82.11 Neigh | 0.026584 | 0.026584 | 0.026584 | 0.0 | 4.20 Comm | 0.019807 | 0.019807 | 0.019807 | 0.0 | 3.13 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.11 Other | | 0.0659 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 38358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38358 -410.57002 -410.57002 -98.111108 -278.4273 331.65039 -347.55642 -410.57002 0 38400 -410.57083 -410.57083 -39.872743 -22.630375 -49.926322 -47.061531 -410.57083 0 38500 -410.57089 -410.57089 34.136735 43.015889 41.018576 18.375739 -410.57089 0 38600 -410.57089 -410.57089 0.069090728 0.12774756 0.14670208 -0.067177454 -410.57089 0 38700 -410.57089 -410.57089 0.092920906 0.040924484 0.056727852 0.18111038 -410.57089 0 38800 -410.57089 -410.57089 2.1953992e-06 -1.5687927e-05 -2.7687823e-06 2.5042907e-05 -410.57089 0 38869 -410.57089 -410.57089 -1.7385006e-06 -2.0068346e-06 -2.2514233e-06 -9.5724396e-07 -410.57089 0 Loop time of 0.404438 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 = -410.570015273 -410.570889389 -410.570889389 Force two-norm initial, final = 0.488986 2.78954e-09 Force max component initial, final = 0.2972 1.9245e-09 Final line search alpha, max atom move = 1 1.9245e-09 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31813 | 0.31813 | 0.31813 | 0.0 | 78.66 Neigh | 0.036023 | 0.036023 | 0.036023 | 0.0 | 8.91 Comm | 0.014033 | 0.014033 | 0.014033 | 0.0 | 3.47 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.10 Other | | 0.03573 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 96 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38869 -410.58233 -410.58233 -29.462968 -344.43604 360.62376 -104.57662 -410.58233 0 38900 -410.58251 -410.58251 -0.40050839 0.48853984 -0.87058539 -0.81947962 -410.58251 0 39000 -410.58252 -410.58252 1.4254985 2.0426422 1.4488008 0.7850524 -410.58252 0 39100 -410.58252 -410.58252 0.00051587565 0.0034342789 0.0057763161 -0.007662968 -410.58252 0 39200 -410.58252 -410.58252 0.00015889886 -8.7003522e-05 -0.00039688001 0.00096058009 -410.58252 0 39300 -410.58252 -410.58252 4.4907101e-07 4.5520659e-07 5.4121444e-07 3.5079199e-07 -410.58252 0 39400 -410.58252 -410.58252 3.2423758e-09 2.8779014e-09 9.8061385e-09 -2.9569126e-09 -410.58252 0 39419 -410.58252 -410.58252 -5.9581026e-09 -4.989015e-09 -3.0547027e-09 -9.8305901e-09 -410.58252 0 Loop time of 0.585674 on 1 procs for 550 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 = -410.582331754 -410.582516033 -410.582516033 Force two-norm initial, final = 0.437564 1.01099e-11 Force max component initial, final = 0.308352 8.40594e-12 Final line search alpha, max atom move = 1 8.40594e-12 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51067 | 0.51067 | 0.51067 | 0.0 | 87.19 Neigh | 0.0062704 | 0.0062704 | 0.0062704 | 0.0 | 1.07 Comm | 0.013544 | 0.013544 | 0.013544 | 0.0 | 2.31 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.0004878 | 0.0004878 | 0.0004878 | 0.0 | 0.08 Other | | 0.05459 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 39419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39419 -410.57865 -410.57865 9.3251869 1.038846 -6.7438256 33.68054 -410.57865 0 39500 -410.57866 -410.57866 -0.69850703 -1.2489664 -0.92784722 0.081292546 -410.57866 0 39600 -410.57866 -410.57866 -0.12226285 -0.056896404 -0.11948019 -0.19041194 -410.57866 0 39700 -410.57866 -410.57866 -0.11810279 -0.093766508 -0.13610725 -0.1244346 -410.57866 0 39800 -410.57866 -410.57866 0.00043476821 -0.011238688 -0.0022745472 0.01481754 -410.57866 0 39900 -410.57866 -410.57866 7.1222949e-06 -0.00012095285 -6.5381103e-05 0.00020770084 -410.57866 0 40000 -410.57866 -410.57866 4.9712983e-09 -1.1263467e-06 -1.8772523e-07 1.3289858e-06 -410.57866 0 40100 -410.57866 -410.57866 5.4766005e-10 -6.1181289e-10 1.5069473e-09 7.478457e-10 -410.57866 0 40106 -410.57866 -410.57866 4.7475891e-10 -6.0879643e-09 7.8660035e-10 6.7256407e-09 -410.57866 0 Loop time of 0.599459 on 1 procs for 687 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 = -410.578651025 -410.578658836 -410.578658836 Force two-norm initial, final = 0.0316265 8.41448e-12 Force max component initial, final = 0.0287979 5.75057e-12 Final line search alpha, max atom move = 1 5.75057e-12 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52125 | 0.52125 | 0.52125 | 0.0 | 86.95 Neigh | 0.0053816 | 0.0053816 | 0.0053816 | 0.0 | 0.90 Comm | 0.017119 | 0.017119 | 0.017119 | 0.0 | 2.86 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.03 Modify | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 0.12 Other | | 0.0548 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40106 -410.56678 -410.56678 28.436578 -385.71689 368.18931 102.83732 -410.56678 0 40200 -410.56696 -410.56696 2.5828328 0.62981037 1.6071838 5.5115042 -410.56696 0 40300 -410.56696 -410.56696 0.012152399 0.05870098 0.061669844 -0.083913627 -410.56696 0 40400 -410.56696 -410.56696 4.6232754e-05 0.0002374742 -0.0001111583 1.2382359e-05 -410.56696 0 40500 -410.56696 -410.56696 -6.2267779e-08 -1.4895251e-07 7.7741848e-09 -4.5625015e-08 -410.56696 0 40528 -410.56696 -410.56696 2.7183869e-08 3.8779507e-07 -3.8025951e-07 7.4016048e-08 -410.56696 0 Loop time of 0.421874 on 1 procs for 422 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 = -410.566778615 -410.566962399 -410.566962399 Force two-norm initial, final = 0.465962 4.70874e-10 Force max component initial, final = 0.329803 3.31697e-10 Final line search alpha, max atom move = 1 3.31697e-10 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36487 | 0.36487 | 0.36487 | 0.0 | 86.49 Neigh | 0.0028338 | 0.0028338 | 0.0028338 | 0.0 | 0.67 Comm | 0.010416 | 0.010416 | 0.010416 | 0.0 | 2.47 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00041175 | 0.00041175 | 0.00041175 | 0.0 | 0.10 Other | | 0.04326 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40528 -410.53845 -410.53845 65.364292 -398.85343 357.42407 237.52223 -410.53845 0 40600 -410.53894 -410.53894 -4.0790261 -0.84469849 -8.8809501 -2.5114298 -410.53894 0 40700 -410.53894 -410.53894 -0.97126529 -1.970253 -1.4042744 0.46073159 -410.53894 0 40800 -410.53894 -410.53894 -0.1203688 0.024238488 -0.25666659 -0.12867831 -410.53894 0 40900 -410.53894 -410.53894 -0.0031940841 -0.053770851 0.052826128 -0.0086375294 -410.53894 0 41000 -410.53894 -410.53894 -0.0003606817 -0.0020193795 0.00061647552 0.00032085888 -410.53894 0 41027 -410.53894 -410.53894 4.3223776e-06 1.0083182e-05 4.048334e-06 -1.1643834e-06 -410.53894 0 Loop time of 0.357175 on 1 procs for 499 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 = -410.538454824 -410.538937348 -410.538937348 Force two-norm initial, final = 0.508006 1.14096e-07 Force max component initial, final = 0.341042 2.51145e-08 Final line search alpha, max atom move = 1 2.51145e-08 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30185 | 0.30185 | 0.30185 | 0.0 | 84.51 Neigh | 0.010137 | 0.010137 | 0.010137 | 0.0 | 2.84 Comm | 0.011376 | 0.011376 | 0.011376 | 0.0 | 3.19 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.03 Modify | 0.00039744 | 0.00039744 | 0.00039744 | 0.0 | 0.11 Other | | 0.03332 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 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 : 41027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41027 -410.50058 -410.50058 90.511491 -373.84661 327.92505 317.45604 -410.50058 0 41100 -410.50132 -410.50132 -2.949588 2.9226766 -3.2984932 -8.4729476 -410.50132 0 41200 -410.50132 -410.50132 -0.2279621 -0.11024304 -0.22944133 -0.34420193 -410.50132 0 41300 -410.50132 -410.50132 -0.091488471 -0.24099699 0.074431101 -0.10789952 -410.50132 0 41400 -410.50132 -410.50132 -0.27364773 -0.32738198 -0.19027106 -0.30329016 -410.50132 0 41500 -410.50132 -410.50132 0.0019641475 0.0014551479 0.0016198037 0.0028174908 -410.50132 0 41600 -410.50132 -410.50132 1.4128275e-05 0.00035959505 0.00018978959 -0.00050699982 -410.50132 0 41700 -410.50132 -410.50132 -7.9699103e-06 -7.1265347e-06 -8.4327356e-06 -8.3504606e-06 -410.50132 0 41800 -410.50132 -410.50132 -3.874067e-09 -7.6887351e-09 9.5778939e-10 -4.8912554e-09 -410.50132 0 41846 -410.50132 -410.50132 5.1982823e-09 9.5351886e-09 2.78435e-08 -2.1783842e-08 -410.50132 0 Loop time of 0.638772 on 1 procs for 819 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.50057936 -410.501322151 -410.501322151 Force two-norm initial, final = 0.516583 4.695e-11 Force max component initial, final = 0.319674 2.38052e-11 Final line search alpha, max atom move = 1 2.38052e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54596 | 0.54596 | 0.54596 | 0.0 | 85.47 Neigh | 0.0096502 | 0.0096502 | 0.0096502 | 0.0 | 1.51 Comm | 0.019891 | 0.019891 | 0.019891 | 0.0 | 3.11 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.03 Modify | 0.00072527 | 0.00072527 | 0.00072527 | 0.0 | 0.11 Other | | 0.06239 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 41846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41846 -410.45964 -410.45964 116.13205 -292.94772 284.83057 356.51331 -410.45964 0 41900 -410.46047 -410.46047 -18.158515 -29.3627 -4.9191671 -20.193678 -410.46047 0 42000 -410.46048 -410.46048 -0.15963884 -0.82290644 0.049475649 0.29451428 -410.46048 0 42100 -410.46048 -410.46048 0.62245435 0.63035584 0.72780999 0.50919722 -410.46048 0 42200 -410.46048 -410.46048 -0.061672245 -0.058697325 -0.067502588 -0.058816821 -410.46048 0 42300 -410.46048 -410.46048 5.3852347e-05 9.0939362e-05 6.8525398e-05 2.0922791e-06 -410.46048 0 42400 -410.46048 -410.46048 -2.2834707e-07 -2.5189686e-06 -3.4874339e-06 5.3213613e-06 -410.46048 0 42490 -410.46048 -410.46048 2.0217972e-08 5.6454795e-09 -9.2577091e-09 6.4266145e-08 -410.46048 0 Loop time of 0.595489 on 1 procs for 644 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.459642431 -410.460480467 -410.460480467 Force two-norm initial, final = 0.479108 5.71337e-11 Force max component initial, final = 0.304872 5.49524e-11 Final line search alpha, max atom move = 1 5.49524e-11 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50652 | 0.50652 | 0.50652 | 0.0 | 85.06 Neigh | 0.014678 | 0.014678 | 0.014678 | 0.0 | 2.46 Comm | 0.016532 | 0.016532 | 0.016532 | 0.0 | 2.78 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00059247 | 0.00059247 | 0.00059247 | 0.0 | 0.10 Other | | 0.05704 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3618 ave 3618 max 3618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 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 : 42490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42490 -410.42084 -410.42084 146.49701 -157.24132 233.63875 363.0936 -410.42084 0 42500 -410.42148 -410.42148 41.304487 174.06355 28.662393 -78.812482 -410.42148 0 42600 -410.42161 -410.42161 -1.714163 0.37316607 0.043465562 -5.5591207 -410.42161 0 42700 -410.42161 -410.42161 0.035434535 0.10570158 0.093538219 -0.092936197 -410.42161 0 42800 -410.42161 -410.42161 0.00030861277 0.00030607302 8.7378649e-05 0.00053238665 -410.42161 0 42900 -410.42161 -410.42161 -7.5815233e-08 -3.679715e-06 3.6581221e-06 -2.0585287e-07 -410.42161 0 43000 -410.42161 -410.42161 2.0929533e-09 9.7468312e-09 7.4994165e-09 -1.0967388e-08 -410.42161 0 43038 -410.42161 -410.42161 -3.7528952e-09 -5.5700513e-09 -5.0038837e-09 -6.847506e-10 -410.42161 0 Loop time of 0.573105 on 1 procs for 548 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 = -410.42083588 -410.42160991 -410.42160991 Force two-norm initial, final = 0.409759 6.67615e-12 Force max component initial, final = 0.310526 4.76482e-12 Final line search alpha, max atom move = 1 4.76482e-12 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44515 | 0.44515 | 0.44515 | 0.0 | 77.67 Neigh | 0.019336 | 0.019336 | 0.019336 | 0.0 | 3.37 Comm | 0.029667 | 0.029667 | 0.029667 | 0.0 | 5.18 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.09 Other | | 0.07835 | | | 13.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 43038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43038 -410.38801 -410.38801 166.32435 -13.108286 176.66476 335.41658 -410.38801 0 43100 -410.38859 -410.38859 2.1242071 0.14057652 0.51169585 5.720349 -410.38859 0 43200 -410.3886 -410.3886 -0.93070824 -1.8247263 0.039539102 -1.0069376 -410.3886 0 43300 -410.3886 -410.3886 -0.17093171 -0.07060947 -0.074667357 -0.36751831 -410.3886 0 43400 -410.3886 -410.3886 -0.0017569021 -0.0051831511 0.004028993 -0.0041165481 -410.3886 0 43500 -410.3886 -410.3886 -4.0962154e-05 3.7517478e-05 8.3221946e-05 -0.00024362589 -410.3886 0 43600 -410.3886 -410.3886 -1.2792889e-06 1.6035587e-05 -1.5978547e-05 -3.8949066e-06 -410.3886 0 43700 -410.3886 -410.3886 -6.880273e-08 -1.8722119e-07 -5.9403997e-07 5.7485298e-07 -410.3886 0 43800 -410.3886 -410.3886 -7.4926803e-10 -1.2061645e-09 1.4499761e-08 -1.55414e-08 -410.3886 0 43845 -410.3886 -410.3886 9.7777304e-09 -7.5554592e-09 2.0811434e-08 1.6077217e-08 -410.3886 0 Loop time of 1.44077 on 1 procs for 807 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.388011951 -410.388601809 -410.388601809 Force two-norm initial, final = 0.339443 2.7645e-11 Force max component initial, final = 0.286887 1.78021e-11 Final line search alpha, max atom move = 1 1.78021e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1732 | 1.1732 | 1.1732 | 0.0 | 81.43 Neigh | 0.015196 | 0.015196 | 0.015196 | 0.0 | 1.05 Comm | 0.074753 | 0.074753 | 0.074753 | 0.0 | 5.19 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.02 Modify | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 0.06 Other | | 0.1765 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 43845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43845 -410.36412 -410.36412 151.50182 74.374549 113.24662 266.88429 -410.36412 0 43900 -410.36444 -410.36444 6.3863732 4.862232 2.7117547 11.585133 -410.36444 0 44000 -410.36445 -410.36445 -3.0550813 -1.422353 -2.6409932 -5.1018978 -410.36445 0 44100 -410.36445 -410.36445 -1.6131859 -1.1668551 -1.3976406 -2.275062 -410.36445 0 44200 -410.36445 -410.36445 0.096219536 0.090622426 0.27010499 -0.072068811 -410.36445 0 44300 -410.36445 -410.36445 -0.030422114 -0.048351382 -0.020733098 -0.022181861 -410.36445 0 44400 -410.36445 -410.36445 -0.011304841 -0.0085777436 -0.019519351 -0.0058174294 -410.36445 0 44403 -410.36445 -410.36445 0.023656756 0.0096411242 0.033563509 0.027765634 -410.36445 0 Loop time of 0.753736 on 1 procs for 558 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 = -410.364119758 -410.364451509 -410.364451509 Force two-norm initial, final = 0.266003 3.84503e-05 Force max component initial, final = 0.228299 2.87147e-05 Final line search alpha, max atom move = 1 2.87147e-05 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65267 | 0.65267 | 0.65267 | 0.0 | 86.59 Neigh | 0.013011 | 0.013011 | 0.013011 | 0.0 | 1.73 Comm | 0.015579 | 0.015579 | 0.015579 | 0.0 | 2.07 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.08 Other | | 0.07172 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 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 : 44403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44403 -410.3514 -410.3514 90.578681 70.566118 42.720429 158.4495 -410.3514 0 44500 -410.3515 -410.3515 -0.38144138 -1.2875677 -0.91298207 1.0562256 -410.3515 0 44600 -410.3515 -410.3515 -0.055657451 -0.15091494 0.090815028 -0.10687244 -410.3515 0 44700 -410.3515 -410.3515 0.06246154 0.21995639 -0.02517085 -0.0074009229 -410.3515 0 44800 -410.3515 -410.3515 0.0018606756 -0.032899948 -0.0085083294 0.046990304 -410.3515 0 44900 -410.3515 -410.3515 3.6283839e-05 6.6774619e-05 3.0889813e-05 1.1187084e-05 -410.3515 0 45000 -410.3515 -410.3515 3.162324e-05 6.2516827e-05 7.534224e-06 2.4818671e-05 -410.3515 0 45100 -410.3515 -410.3515 1.8812767e-06 2.3696169e-06 6.591477e-07 2.6150656e-06 -410.3515 0 45195 -410.3515 -410.3515 -3.6568547e-09 5.8557817e-09 -3.0567536e-09 -1.3769592e-08 -410.3515 0 Loop time of 0.851525 on 1 procs for 792 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.351402497 -410.351496907 -410.351496907 Force two-norm initial, final = 0.156823 1.46546e-11 Force max component initial, final = 0.135557 1.17802e-11 Final line search alpha, max atom move = 1 1.17802e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72294 | 0.72294 | 0.72294 | 0.0 | 84.90 Neigh | 0.0090256 | 0.0090256 | 0.0090256 | 0.0 | 1.06 Comm | 0.036838 | 0.036838 | 0.036838 | 0.0 | 4.33 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00085092 | 0.00085092 | 0.00085092 | 0.0 | 0.10 Other | | 0.0817 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 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 : 45195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45195 -410.35072 -410.35072 0.18436653 7.4860953 -31.561649 24.628654 -410.35072 0 45200 -410.35073 -410.35073 4.0550022 0.82453252 7.7149031 3.6255709 -410.35073 0 45300 -410.35073 -410.35073 -0.77744142 -0.08134257 -1.7797562 -0.47122553 -410.35073 0 45400 -410.35073 -410.35073 -0.61428481 -0.90993458 0.29083673 -1.2237566 -410.35073 0 45500 -410.35073 -410.35073 -0.08554952 -0.040371875 -0.14290682 -0.073369861 -410.35073 0 45593 -410.35073 -410.35073 -0.013367335 -0.011407077 -0.011705784 -0.016989144 -410.35073 0 Loop time of 0.435154 on 1 procs for 398 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 = -410.350717859 -410.350731983 -410.350731983 Force two-norm initial, final = 0.0388364 2.48315e-05 Force max component initial, final = 0.0270034 1.45353e-05 Final line search alpha, max atom move = 1 1.45353e-05 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39258 | 0.39258 | 0.39258 | 0.0 | 90.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095303 | 0.0095303 | 0.0095303 | 0.0 | 2.19 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00041962 | 0.00041962 | 0.00041962 | 0.0 | 0.10 Other | | 0.03254 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 45593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45593 -410.36102 -410.36102 -85.926281 -38.957646 -102.86156 -115.95964 -410.36102 0 45600 -410.36114 -410.36114 -4.9059963 -8.9751014 -8.547102 2.8042145 -410.36114 0 45700 -410.36117 -410.36117 1.0392813 3.1324077 -0.41810131 0.40353737 -410.36117 0 45800 -410.36117 -410.36117 -0.20823607 -1.6435326 1.0332581 -0.01443373 -410.36117 0 45900 -410.36117 -410.36117 0.32896956 -0.028774519 0.66584476 0.34983845 -410.36117 0 46000 -410.36117 -410.36117 0.022523676 0.228425 0.041934722 -0.20278869 -410.36117 0 46100 -410.36117 -410.36117 2.1173899e-05 0.0002194371 -0.00015696388 1.0484756e-06 -410.36117 0 46200 -410.36117 -410.36117 1.1645014e-07 1.0125502e-06 -6.6164209e-07 -1.557674e-09 -410.36117 0 46218 -410.36117 -410.36117 9.3844731e-08 3.0780264e-08 3.3530774e-07 -8.4553813e-08 -410.36117 0 Loop time of 0.579897 on 1 procs for 625 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 = -410.361021447 -410.361168806 -410.361168806 Force two-norm initial, final = 0.146886 5.9509e-10 Force max component initial, final = 0.0992124 2.86868e-10 Final line search alpha, max atom move = 1 2.86868e-10 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49982 | 0.49982 | 0.49982 | 0.0 | 86.19 Neigh | 0.008754 | 0.008754 | 0.008754 | 0.0 | 1.51 Comm | 0.016585 | 0.016585 | 0.016585 | 0.0 | 2.86 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.12 Other | | 0.05393 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3605 ave 3605 max 3605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46218 -410.38029 -410.38029 -143.07844 -11.745432 -167.10117 -250.38872 -410.38029 0 46300 -410.38072 -410.38072 0.02961719 4.1043251 -0.95737773 -3.0580958 -410.38072 0 46400 -410.38072 -410.38072 0.55077978 -0.4506354 1.8659242 0.23705059 -410.38072 0 46500 -410.38072 -410.38072 0.041981956 0.31693238 -0.28628411 0.095297598 -410.38072 0 46600 -410.38072 -410.38072 -0.012156557 -0.012820238 -0.014296171 -0.0093532625 -410.38072 0 46700 -410.38072 -410.38072 2.9483919e-07 3.8254477e-07 2.2313377e-08 4.7965943e-07 -410.38072 0 46707 -410.38072 -410.38072 3.881752e-08 2.9236148e-08 4.7962588e-08 3.9253824e-08 -410.38072 0 Loop time of 0.430829 on 1 procs for 489 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 = -410.380288608 -410.380723206 -410.380723206 Force two-norm initial, final = 0.271686 6.41143e-11 Force max component initial, final = 0.214213 4.10296e-11 Final line search alpha, max atom move = 1 4.10296e-11 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3579 | 0.3579 | 0.3579 | 0.0 | 83.07 Neigh | 0.016873 | 0.016873 | 0.016873 | 0.0 | 3.92 Comm | 0.01391 | 0.01391 | 0.01391 | 0.0 | 3.23 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.12 Other | | 0.04153 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 46707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46707 -410.40659 -410.40659 -172.20059 78.482734 -225.39332 -369.69117 -410.40659 0 46800 -410.40738 -410.40738 4.3648631 4.1965102 6.2662197 2.6318596 -410.40738 0 46900 -410.40738 -410.40738 -1.2110941 -0.93776942 -3.7713503 1.0758375 -410.40738 0 47000 -410.40738 -410.40738 -0.20611286 0.68070359 -0.24203622 -1.0570059 -410.40738 0 47100 -410.40738 -410.40738 0.65030928 0.85730494 0.41059964 0.68302326 -410.40738 0 47200 -410.40738 -410.40738 0.01261252 0.013128307 0.016702643 0.0080066096 -410.40738 0 47300 -410.40738 -410.40738 0.00058171255 0.00082678418 0.008465072 -0.0075467185 -410.40738 0 47400 -410.40738 -410.40738 -0.001935442 -0.012873126 0.00035471648 0.0067120834 -410.40738 0 47500 -410.40738 -410.40738 3.4367646e-06 1.1254022e-05 8.0988443e-06 -9.0425728e-06 -410.40738 0 47565 -410.40738 -410.40738 -4.7154806e-06 -1.0800035e-05 -1.073688e-05 7.3904726e-06 -410.40738 0 Loop time of 0.935494 on 1 procs for 858 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 = -410.406594728 -410.407382072 -410.407382072 Force two-norm initial, final = 0.391922 1.49877e-08 Force max component initial, final = 0.316243 9.23639e-09 Final line search alpha, max atom move = 1 9.23639e-09 Iterations, force evaluations = 858 1715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81737 | 0.81737 | 0.81737 | 0.0 | 87.37 Neigh | 0.018583 | 0.018583 | 0.018583 | 0.0 | 1.99 Comm | 0.023698 | 0.023698 | 0.023698 | 0.0 | 2.53 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00088549 | 0.00088549 | 0.00088549 | 0.0 | 0.09 Other | | 0.07478 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 47565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47565 -410.43783 -410.43783 -182.59948 184.64174 -279.31969 -453.1205 -410.43783 0 47600 -410.4388 -410.4388 -8.6947499 4.6032297 -35.940696 5.2532164 -410.4388 0 47700 -410.43891 -410.43891 1.8077341 2.4660267 3.3055572 -0.34838163 -410.43891 0 47800 -410.43891 -410.43891 -1.0259919 -0.98039563 -0.084470279 -2.0131097 -410.43891 0 47900 -410.43891 -410.43891 -0.79315419 0.11280768 -1.0668252 -1.425445 -410.43891 0 48000 -410.43891 -410.43891 -0.0039359323 -0.0078969065 -0.0043184687 0.00040757824 -410.43891 0 48100 -410.43891 -410.43891 -0.00019716959 -0.00015074116 -0.0002558099 -0.00018495771 -410.43891 0 48200 -410.43891 -410.43891 -3.4091714e-07 -1.9977326e-06 5.8054692e-06 -4.830488e-06 -410.43891 0 48300 -410.43891 -410.43891 9.0538966e-08 9.397702e-08 8.3612861e-08 9.4027018e-08 -410.43891 0 48378 -410.43891 -410.43891 -5.075811e-09 4.9126483e-10 -4.4825391e-09 -1.1236159e-08 -410.43891 0 Loop time of 1.11726 on 1 procs for 813 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 = -410.437829152 -410.438911124 -410.438911124 Force two-norm initial, final = 0.497069 1.5265e-11 Force max component initial, final = 0.387555 9.61112e-12 Final line search alpha, max atom move = 1 9.61112e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94835 | 0.94835 | 0.94835 | 0.0 | 84.88 Neigh | 0.050673 | 0.050673 | 0.050673 | 0.0 | 4.54 Comm | 0.034104 | 0.034104 | 0.034104 | 0.0 | 3.05 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.07 Other | | 0.08325 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 48378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48378 -410.47048 -410.47048 -174.9687 271.15369 -327.1469 -468.91288 -410.47048 0 48400 -410.47149 -410.47149 85.283156 -5.5676504 158.02766 103.38946 -410.47149 0 48500 -410.47161 -410.47161 -0.56181159 -0.23257198 -0.54154451 -0.91131828 -410.47161 0 48600 -410.47161 -410.47161 -0.556185 0.21569335 -0.75607918 -1.1281692 -410.47161 0 48700 -410.47161 -410.47161 -0.45622181 0.13478179 -0.43360922 -1.069838 -410.47161 0 48800 -410.47161 -410.47161 -0.00024684749 0.0056578979 0.00020476976 -0.0066032102 -410.47161 0 48900 -410.47161 -410.47161 -6.2885042e-05 -4.6286738e-05 -8.1516308e-05 -6.0852079e-05 -410.47161 0 49000 -410.47161 -410.47161 8.4675138e-08 9.4573359e-08 7.9829411e-08 7.9622643e-08 -410.47161 0 49019 -410.47161 -410.47161 1.453996e-08 3.2144889e-08 4.1343191e-08 -2.9868201e-08 -410.47161 0 Loop time of 0.508621 on 1 procs for 641 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.470478177 -410.471611893 -410.471611893 Force two-norm initial, final = 0.554451 5.22145e-11 Force max component initial, final = 0.401001 3.5356e-11 Final line search alpha, max atom move = 1 3.5356e-11 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42918 | 0.42918 | 0.42918 | 0.0 | 84.38 Neigh | 0.015139 | 0.015139 | 0.015139 | 0.0 | 2.98 Comm | 0.015553 | 0.015553 | 0.015553 | 0.0 | 3.06 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.03 Modify | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 0.11 Other | | 0.04803 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3596 ave 3596 max 3596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 49019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49019 -410.49871 -410.49871 -141.46187 330.73208 -363.73629 -391.38141 -410.49871 0 49100 -410.49954 -410.49954 -1.4634609 0.052626376 -7.8103856 3.3673766 -410.49954 0 49200 -410.49954 -410.49954 -0.0020002164 0.080264294 -0.026920386 -0.059344556 -410.49954 0 49300 -410.49954 -410.49954 -0.075128518 -0.062587208 -0.10780829 -0.054990052 -410.49954 0 49400 -410.49954 -410.49954 -0.00051682967 -0.0018038307 0.000700167 -0.00044682531 -410.49954 0 49500 -410.49954 -410.49954 -6.8154059e-05 -8.9155902e-05 -4.7630126e-05 -6.7676148e-05 -410.49954 0 49530 -410.49954 -410.49954 2.6630679e-08 6.4624735e-08 -2.2941568e-08 3.8208869e-08 -410.49954 0 Loop time of 0.420661 on 1 procs for 511 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.498711574 -410.499544525 -410.499544525 Force two-norm initial, final = 0.54658 2.80091e-10 Force max component initial, final = 0.334648 5.99063e-11 Final line search alpha, max atom move = 1 5.99063e-11 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34101 | 0.34101 | 0.34101 | 0.0 | 81.07 Neigh | 0.026968 | 0.026968 | 0.026968 | 0.0 | 6.41 Comm | 0.013828 | 0.013828 | 0.013828 | 0.0 | 3.29 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.03 Modify | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.12 Other | | 0.03824 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 49530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49530 -410.51483 -410.51483 -74.829852 370.37754 -382.66445 -212.20264 -410.51483 0 49600 -410.51517 -410.51517 0.61536398 -1.9134824 0.83770322 2.9218712 -410.51517 0 49700 -410.51517 -410.51517 0.20376374 0.2751416 -0.0973492 0.43349883 -410.51517 0 49800 -410.51517 -410.51517 0.19060296 0.047985471 0.32205885 0.20176457 -410.51517 0 49900 -410.51517 -410.51517 -2.1379415e-05 -5.5617014e-05 -8.2371011e-05 7.384978e-05 -410.51517 0 50000 -410.51517 -410.51517 -6.5308073e-07 -7.7970112e-07 -5.5009463e-07 -6.2944644e-07 -410.51517 0 50042 -410.51517 -410.51517 -2.3633978e-08 -6.3650996e-09 -2.4405618e-08 -4.0131215e-08 -410.51517 0 Loop time of 0.717705 on 1 procs for 512 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.514825295 -410.515171496 -410.515171496 Force two-norm initial, final = 0.493455 4.54359e-11 Force max component initial, final = 0.327155 3.43117e-11 Final line search alpha, max atom move = 1 3.43117e-11 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57055 | 0.57055 | 0.57055 | 0.0 | 79.50 Neigh | 0.012335 | 0.012335 | 0.012335 | 0.0 | 1.72 Comm | 0.012723 | 0.012723 | 0.012723 | 0.0 | 1.77 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.07 Other | | 0.1215 | | | 16.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 50042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50042 -410.51097 -410.51097 20.488565 382.64284 -379.17854 58.00139 -410.51097 0 50100 -410.51113 -410.51113 9.7917018 -3.7911683 8.5510344 24.615239 -410.51113 0 50200 -410.51113 -410.51113 0.34696146 1.0024504 0.62167896 -0.58324492 -410.51113 0 50300 -410.51113 -410.51113 0.026272556 -0.15468865 -0.21971012 0.45321644 -410.51113 0 50400 -410.51113 -410.51113 -0.09536406 0.012929011 -0.045860067 -0.25316112 -410.51113 0 50500 -410.51113 -410.51113 -0.00091757617 -0.0012725945 -0.00063218672 -0.00084794725 -410.51113 0 50600 -410.51113 -410.51113 6.7461224e-08 1.9317668e-05 -1.6603014e-05 -2.5122703e-06 -410.51113 0 50700 -410.51113 -410.51113 1.0586171e-07 1.6037502e-07 5.4063236e-08 1.0314688e-07 -410.51113 0 50757 -410.51113 -410.51113 2.3490591e-08 3.1617715e-08 2.5027507e-08 1.3826552e-08 -410.51113 0 Loop time of 0.69008 on 1 procs for 715 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.510970174 -410.511133064 -410.511133064 Force two-norm initial, final = 0.464034 3.67973e-11 Force max component initial, final = 0.327116 2.70215e-11 Final line search alpha, max atom move = 1 2.70215e-11 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55869 | 0.55869 | 0.55869 | 0.0 | 80.96 Neigh | 0.0084522 | 0.0084522 | 0.0084522 | 0.0 | 1.22 Comm | 0.018431 | 0.018431 | 0.018431 | 0.0 | 2.67 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00071955 | 0.00071955 | 0.00071955 | 0.0 | 0.10 Other | | 0.1036 | | | 15.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 50757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50757 -410.48166 -410.48166 134.01535 361.4941 -351.36839 391.92034 -410.48166 0 50800 -410.4825 -410.4825 -3.7665506 1.0759964 -7.2036967 -5.1719516 -410.4825 0 50900 -410.48253 -410.48253 3.3020677 3.9527775 3.9479252 2.0055004 -410.48253 0 51000 -410.48253 -410.48253 0.53337799 0.81668071 0.58089952 0.20255374 -410.48253 0 51100 -410.48253 -410.48253 0.37264814 0.30622044 0.24905892 0.56266506 -410.48253 0 51200 -410.48253 -410.48253 -0.11340537 -0.12404208 -0.12603669 -0.090137345 -410.48253 0 51300 -410.48253 -410.48253 6.105656e-06 0.00036979916 -0.00040719857 5.5716376e-05 -410.48253 0 51396 -410.48253 -410.48253 -2.0818622e-06 1.3171252e-06 -9.2219599e-07 -6.6405159e-06 -410.48253 0 Loop time of 0.539371 on 1 procs for 639 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 = -410.481659862 -410.482529894 -410.482529894 Force two-norm initial, final = 0.556261 5.86516e-09 Force max component initial, final = 0.335052 5.67638e-09 Final line search alpha, max atom move = 1 5.67638e-09 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44859 | 0.44859 | 0.44859 | 0.0 | 83.17 Neigh | 0.021593 | 0.021593 | 0.021593 | 0.0 | 4.00 Comm | 0.017131 | 0.017131 | 0.017131 | 0.0 | 3.18 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.11 Other | | 0.05132 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 51396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51396 -410.42605 -410.42605 247.99805 306.72092 -302.45289 739.72612 -410.42605 0 51400 -410.42678 -410.42678 -668.7541 -1192.8058 -733.41872 -80.037756 -410.42678 0 51500 -410.42873 -410.42873 -21.698812 -23.164856 -16.579071 -25.35251 -410.42873 0 51600 -410.42874 -410.42874 -0.080048529 1.3823039 -0.81395958 -0.80848986 -410.42874 0 51700 -410.42874 -410.42874 -0.22806681 0.79540025 -1.5119293 0.032328596 -410.42874 0 51800 -410.42874 -410.42874 0.062570991 0.30078158 0.41863437 -0.53170298 -410.42874 0 51900 -410.42874 -410.42874 -0.016868256 -0.14784201 -0.0048001023 0.10203735 -410.42874 0 51982 -410.42874 -410.42874 0.0406014 -0.0021589686 0.16586832 -0.041905147 -410.42874 0 Loop time of 0.546155 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 = -410.426051559 -410.428736247 -410.428736247 Force two-norm initial, final = 0.758631 0.000164234 Force max component initial, final = 0.632461 0.000141887 Final line search alpha, max atom move = 1 0.000141887 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44751 | 0.44751 | 0.44751 | 0.0 | 81.94 Neigh | 0.027438 | 0.027438 | 0.027438 | 0.0 | 5.02 Comm | 0.01758 | 0.01758 | 0.01758 | 0.0 | 3.22 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.12 Other | | 0.05287 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15645 ave 15645 max 15645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15645 Ave neighs/atom = 134.871 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 : 51982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51982 -410.34832 -410.34832 338.0094 222.21224 -241.01287 1032.8288 -410.34832 0 52000 -410.3526 -410.3526 69.94653 51.153851 -51.918451 210.60419 -410.3526 0 52100 -410.35335 -410.35335 39.535435 15.397155 45.277771 57.931378 -410.35335 0 52200 -410.35336 -410.35336 1.5014886 0.51115507 4.3110104 -0.31769963 -410.35336 0 52300 -410.35336 -410.35336 1.7512779 4.5045191 1.8721372 -1.1228227 -410.35336 0 52400 -410.35336 -410.35336 0.20624616 0.15626587 0.23687031 0.22560231 -410.35336 0 52500 -410.35336 -410.35336 0.0061419289 0.0095272463 -0.0063298596 0.0152284 -410.35336 0 52600 -410.35336 -410.35336 0.0071722059 0.010035174 0.0036074681 0.0078739755 -410.35336 0 52658 -410.35336 -410.35336 0.0006255419 0.0024166992 -0.00070663085 0.00016655738 -410.35336 0 Loop time of 0.628908 on 1 procs for 676 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 = -410.348322285 -410.353363696 -410.353363696 Force two-norm initial, final = 0.968919 2.25825e-06 Force max component initial, final = 0.883242 2.06731e-06 Final line search alpha, max atom move = 1 2.06731e-06 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50777 | 0.50777 | 0.50777 | 0.0 | 80.74 Neigh | 0.03735 | 0.03735 | 0.03735 | 0.0 | 5.94 Comm | 0.019619 | 0.019619 | 0.019619 | 0.0 | 3.12 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00066829 | 0.00066829 | 0.00066829 | 0.0 | 0.11 Other | | 0.06335 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3604 ave 3604 max 3604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 52658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52658 -410.25526 -410.25526 387.1362 118.52042 -176.90788 1219.796 -410.25526 0 52700 -410.26204 -410.26204 -1.8241399 -8.4477236 50.686253 -47.710949 -410.26204 0 52800 -410.26224 -410.26224 -0.13385965 -0.81940807 0.70785162 -0.29002251 -410.26224 0 52900 -410.26224 -410.26224 0.21588859 0.78562786 0.50286803 -0.64083011 -410.26224 0 53000 -410.26224 -410.26224 0.019812492 0.027220684 -0.061856715 0.094073506 -410.26224 0 53100 -410.26224 -410.26224 0.00025369651 0.0073277026 -0.0077423407 0.0011757276 -410.26224 0 53200 -410.26224 -410.26224 0.00056562365 0.00050810288 0.00076348895 0.00042527911 -410.26224 0 53300 -410.26224 -410.26224 4.0563776e-07 5.6414256e-07 3.192835e-07 3.3348723e-07 -410.26224 0 53400 -410.26224 -410.26224 -3.1457625e-09 -3.3858233e-08 3.0060527e-08 -5.6395812e-09 -410.26224 0 53476 -410.26224 -410.26224 -2.2957528e-09 -2.9883933e-09 2.2887886e-09 -6.1876538e-09 -410.26224 0 Loop time of 0.809155 on 1 procs for 818 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.255259556 -410.262242208 -410.262242208 Force two-norm initial, final = 1.11368 1.03374e-11 Force max component initial, final = 1.04342 5.29155e-12 Final line search alpha, max atom move = 1 5.29155e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68343 | 0.68343 | 0.68343 | 0.0 | 84.46 Neigh | 0.030682 | 0.030682 | 0.030682 | 0.0 | 3.79 Comm | 0.02334 | 0.02334 | 0.02334 | 0.0 | 2.88 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.00092769 | 0.00092769 | 0.00092769 | 0.0 | 0.11 Other | | 0.07061 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 53476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53476 -410.15342 -410.15342 406.24097 20.233861 -114.00612 1312.4952 -410.15342 0 53500 -410.16087 -410.16087 -50.357369 -33.852706 -80.551311 -36.668089 -410.16087 0 53600 -410.1615 -410.1615 8.9748674 16.927299 5.5172286 4.4800742 -410.1615 0 53700 -410.1615 -410.1615 0.44954142 -0.31618692 1.3696373 0.29517391 -410.1615 0 53800 -410.1615 -410.1615 0.52352648 0.45573686 0.29328297 0.8215596 -410.1615 0 53900 -410.1615 -410.1615 -0.60401886 -0.46084051 -0.63697086 -0.7142452 -410.1615 0 54000 -410.1615 -410.1615 -9.6391958e-05 -0.0019075761 0.00028506107 0.0013333392 -410.1615 0 54100 -410.1615 -410.1615 -0.00022514152 0.00027018276 -0.00047863106 -0.00046697627 -410.1615 0 54200 -410.1615 -410.1615 8.9729032e-07 1.2635075e-06 4.2422445e-07 1.004139e-06 -410.1615 0 54275 -410.1615 -410.1615 3.244118e-10 -3.834309e-10 -1.7271716e-09 3.0838379e-09 -410.1615 0 Loop time of 0.790775 on 1 procs for 799 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.153418961 -410.161503409 -410.161503409 Force two-norm initial, final = 1.18982 1.01468e-11 Force max component initial, final = 1.12306 2.67121e-12 Final line search alpha, max atom move = 1 2.67121e-12 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6588 | 0.6588 | 0.6588 | 0.0 | 83.31 Neigh | 0.024813 | 0.024813 | 0.024813 | 0.0 | 3.14 Comm | 0.022707 | 0.022707 | 0.022707 | 0.0 | 2.87 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00085759 | 0.00085759 | 0.00085759 | 0.0 | 0.11 Other | | 0.08344 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 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 : 54275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54275 -410.04873 -410.04873 423.08362 -41.554261 -52.678646 1363.4838 -410.04873 0 54300 -410.05664 -410.05664 -0.72646271 -6.69023 6.4061108 -1.895269 -410.05664 0 54400 -410.05723 -410.05723 -12.681921 1.6244401 -0.90698028 -38.763223 -410.05723 0 54500 -410.05729 -410.05729 -1.2358342 2.9625403 -6.7227967 0.052753817 -410.05729 0 54600 -410.0573 -410.0573 -0.64521069 0.28746054 1.1718524 -3.394945 -410.0573 0 54700 -410.0573 -410.0573 0.019882236 0.15662493 -0.015742219 -0.081236002 -410.0573 0 54800 -410.0573 -410.0573 0.0059856191 0.0085451968 0.0061618995 0.0032497611 -410.0573 0 54900 -410.0573 -410.0573 0.00022416078 -0.0008231602 0.00031542986 0.0011802127 -410.0573 0 55000 -410.0573 -410.0573 2.9197126e-07 -2.2262916e-05 2.2479257e-05 6.5957279e-07 -410.0573 0 55084 -410.0573 -410.0573 -2.9085382e-09 -2.4680327e-11 -1.5285003e-09 -7.1724339e-09 -410.0573 0 Loop time of 0.827769 on 1 procs for 809 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 = -410.048734815 -410.057296104 -410.057296104 Force two-norm initial, final = 1.23367 1.24263e-11 Force max component initial, final = 1.16707 6.13788e-12 Final line search alpha, max atom move = 1 6.13788e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63466 | 0.63466 | 0.63466 | 0.0 | 76.67 Neigh | 0.072897 | 0.072897 | 0.072897 | 0.0 | 8.81 Comm | 0.026536 | 0.026536 | 0.026536 | 0.0 | 3.21 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00085473 | 0.00085473 | 0.00085473 | 0.0 | 0.10 Other | | 0.09265 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 162 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55084 -409.94726 -409.94726 443.16792 -60.155122 1.7912462 1387.8676 -409.94726 0 55100 -409.95472 -409.95472 31.758388 13.773578 23.49337 58.008217 -409.95472 0 55200 -409.95572 -409.95572 5.093555 14.301921 30.640265 -29.661521 -409.95572 0 55300 -409.95576 -409.95576 0.8313196 0.85024166 3.2594774 -1.6157603 -409.95576 0 55400 -409.95576 -409.95576 -0.0089393379 1.749759 -0.52726916 -1.2493078 -409.95576 0 55500 -409.95576 -409.95576 1.0212571 0.84377626 1.320602 0.89939313 -409.95576 0 55600 -409.95576 -409.95576 0.0087694883 0.027352129 -0.011132534 0.010088871 -409.95576 0 55700 -409.95576 -409.95576 0.014660696 0.023842377 0.0079568606 0.01218285 -409.95576 0 55800 -409.95576 -409.95576 -1.2740371e-05 -0.00043574517 0.00038495038 1.2573683e-05 -409.95576 0 55900 -409.95576 -409.95576 1.7071094e-09 3.0209549e-08 -3.4007667e-08 8.919446e-09 -409.95576 0 55905 -409.95576 -409.95576 -6.8123237e-09 -8.5885379e-09 -3.9924915e-09 -7.8559416e-09 -409.95576 0 Loop time of 0.930875 on 1 procs for 821 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 = -409.947258452 -409.955757063 -409.955757063 Force two-norm initial, final = 1.25273 1.48526e-11 Force max component initial, final = 1.18835 7.35821e-12 Final line search alpha, max atom move = 1 7.35821e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77104 | 0.77104 | 0.77104 | 0.0 | 82.83 Neigh | 0.050978 | 0.050978 | 0.050978 | 0.0 | 5.48 Comm | 0.024832 | 0.024832 | 0.024832 | 0.0 | 2.67 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.02 Modify | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 0.09 Other | | 0.08301 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3605 ave 3605 max 3605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 110 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55905 -409.85415 -409.85415 441.95766 -65.624379 36.251304 1355.246 -409.85415 0 56000 -409.86188 -409.86188 3.3874275 -1.0520909 10.393167 0.8212066 -409.86188 0 56100 -409.86189 -409.86189 -0.47097752 -0.37541094 -1.0885943 0.051072678 -409.86189 0 56200 -409.86189 -409.86189 -0.57758826 -0.41120023 -1.1038087 -0.21775583 -409.86189 0 56300 -409.86189 -409.86189 -2.0588924 -1.7730062 -2.578414 -1.8252569 -409.86189 0 56400 -409.86189 -409.86189 0.00034374956 -0.0051113134 0.0035720647 0.0025704973 -409.86189 0 56500 -409.86189 -409.86189 -1.0564566e-05 -1.849121e-05 -9.3270039e-06 -3.8754853e-06 -409.86189 0 56600 -409.86189 -409.86189 -4.4284017e-09 2.1434066e-08 -4.140718e-08 6.687909e-09 -409.86189 0 56655 -409.86189 -409.86189 2.9291836e-10 4.0484108e-10 4.6558053e-09 -4.1818913e-09 -409.86189 0 Loop time of 0.801994 on 1 procs for 750 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 = -409.854154239 -409.861891488 -409.861891488 Force two-norm initial, final = 1.22071 7.72748e-12 Force max component initial, final = 1.16086 3.98934e-12 Final line search alpha, max atom move = 1 3.98934e-12 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69238 | 0.69238 | 0.69238 | 0.0 | 86.33 Neigh | 0.024586 | 0.024586 | 0.024586 | 0.0 | 3.07 Comm | 0.020864 | 0.020864 | 0.020864 | 0.0 | 2.60 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 0.09 Other | | 0.06326 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3605 ave 3605 max 3605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 56655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56655 -409.77193 -409.77193 395.86328 -95.658982 41.313418 1241.9354 -409.77193 0 56700 -409.77807 -409.77807 12.441502 42.273184 92.855536 -97.804216 -409.77807 0 56800 -409.77823 -409.77823 -0.61355626 2.5581973 -5.2992493 0.90038327 -409.77823 0 56900 -409.77823 -409.77823 1.8933146 1.0513241 1.3666223 3.2619975 -409.77823 0 57000 -409.77823 -409.77823 -0.48450496 -1.9664995 1.1902415 -0.67725696 -409.77823 0 57100 -409.77823 -409.77823 -0.098599843 -0.046367274 -0.11388015 -0.13555211 -409.77823 0 57200 -409.77823 -409.77823 -0.030632461 -0.0057788066 -0.033905099 -0.052213478 -409.77823 0 57300 -409.77823 -409.77823 -0.00018620339 0.00069284185 -0.0018351597 0.00058370772 -409.77823 0 57400 -409.77823 -409.77823 -0.00033236516 -0.0003397645 -0.00032500233 -0.00033232865 -409.77823 0 57500 -409.77823 -409.77823 -3.9298485e-08 -3.9840819e-08 -5.2529852e-08 -2.5524785e-08 -409.77823 0 57583 -409.77823 -409.77823 2.9041616e-09 -9.5348873e-09 1.1353481e-08 6.8938915e-09 -409.77823 0 Loop time of 0.832129 on 1 procs for 928 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.771925957 -409.778233635 -409.778233635 Force two-norm initial, final = 1.11905 1.68578e-11 Force max component initial, final = 1.0642 9.7316e-12 Final line search alpha, max atom move = 1 9.7316e-12 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6865 | 0.6865 | 0.6865 | 0.0 | 82.50 Neigh | 0.037247 | 0.037247 | 0.037247 | 0.0 | 4.48 Comm | 0.027095 | 0.027095 | 0.027095 | 0.0 | 3.26 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.02 Modify | 0.00094104 | 0.00094104 | 0.00094104 | 0.0 | 0.11 Other | | 0.08017 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 Neighbor list builds = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57583 -409.70037 -409.70037 319.52197 -140.67468 28.210775 1071.0298 -409.70037 0 57600 -409.70448 -409.70448 25.452782 34.776016 24.243668 17.338662 -409.70448 0 57700 -409.70503 -409.70503 0.12472939 -2.1690597 5.3361897 -2.7929419 -409.70503 0 57800 -409.70503 -409.70503 -1.5407719 -1.670037 -1.7909345 -1.1613442 -409.70503 0 57900 -409.70503 -409.70503 0.89591123 0.69692285 1.0783782 0.91243266 -409.70503 0 58000 -409.70503 -409.70503 0.079905552 -0.20032311 0.18077149 0.25926828 -409.70503 0 58100 -409.70503 -409.70503 0.050869541 -0.089448 0.026797394 0.21525923 -409.70503 0 58200 -409.70503 -409.70503 0.0025262307 0.0034948674 0.0024758891 0.0016079354 -409.70503 0 58205 -409.70503 -409.70503 -0.0029388221 0.00037408556 -0.0024155875 -0.0067749644 -409.70503 0 Loop time of 0.562324 on 1 procs for 622 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 = -409.70036894 -409.705027942 -409.705027942 Force two-norm initial, final = 0.969766 6.32204e-06 Force max component initial, final = 0.918069 5.8067e-06 Final line search alpha, max atom move = 1 5.8067e-06 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46399 | 0.46399 | 0.46399 | 0.0 | 82.51 Neigh | 0.024885 | 0.024885 | 0.024885 | 0.0 | 4.43 Comm | 0.01816 | 0.01816 | 0.01816 | 0.0 | 3.23 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.03 Modify | 0.00065184 | 0.00065184 | 0.00065184 | 0.0 | 0.12 Other | | 0.05449 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 58205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58205 -409.63869 -409.63869 254.44431 -145.93773 18.817402 890.45326 -409.63869 0 58300 -409.64194 -409.64194 3.5188631 3.0014105 2.7556033 4.7995754 -409.64194 0 58400 -409.64194 -409.64194 -0.61650375 -0.13163047 -1.7806102 0.062729396 -409.64194 0 58500 -409.64194 -409.64194 -0.13737137 -0.080295925 0.0030107888 -0.33482896 -409.64194 0 58600 -409.64194 -409.64194 0.10172808 -0.11247582 0.27015422 0.14750585 -409.64194 0 58700 -409.64194 -409.64194 0.001040632 0.0014627853 -0.0032542298 0.0049133405 -409.64194 0 58800 -409.64194 -409.64194 6.1923773e-06 3.2387921e-06 2.5853904e-05 -1.0515564e-05 -409.64194 0 58900 -409.64194 -409.64194 -1.1833241e-07 2.8930042e-06 2.937351e-06 -6.1853525e-06 -409.64194 0 59000 -409.64194 -409.64194 1.0396231e-07 2.5856705e-08 1.8792176e-07 9.8108461e-08 -409.64194 0 59100 -409.64194 -409.64194 7.64724e-09 6.895855e-09 3.5831989e-09 1.2462666e-08 -409.64194 0 59157 -409.64194 -409.64194 -1.485383e-08 -1.6333532e-08 -1.6853589e-08 -1.137437e-08 -409.64194 0 Loop time of 0.812537 on 1 procs for 952 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 = -409.638692883 -409.641940923 -409.641940923 Force two-norm initial, final = 0.810158 3.49936e-11 Force max component initial, final = 0.763496 1.44534e-11 Final line search alpha, max atom move = 1 1.44534e-11 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68476 | 0.68476 | 0.68476 | 0.0 | 84.27 Neigh | 0.025161 | 0.025161 | 0.025161 | 0.0 | 3.10 Comm | 0.025222 | 0.025222 | 0.025222 | 0.0 | 3.10 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.03 Modify | 0.0009315 | 0.0009315 | 0.0009315 | 0.0 | 0.11 Other | | 0.07625 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 61 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59157 -409.58706 -409.58706 213.54385 -96.747703 18.6645 718.71474 -409.58706 0 59200 -409.58914 -409.58914 -7.3300476 -3.7822821 29.268435 -47.476295 -409.58914 0 59300 -409.58921 -409.58921 0.49706085 0.59014114 0.58240273 0.31863868 -409.58921 0 59400 -409.58922 -409.58922 0.7273072 0.32734404 0.60954141 1.2450361 -409.58922 0 59500 -409.58922 -409.58922 0.089318533 0.066620098 0.17372719 0.027608313 -409.58922 0 59600 -409.58922 -409.58922 0.064826334 -0.030630012 0.15400361 0.071105401 -409.58922 0 59631 -409.58922 -409.58922 -0.037826564 -0.046418798 0.00073415114 -0.067795046 -409.58922 0 Loop time of 0.440349 on 1 procs for 474 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.587059671 -409.589215359 -409.589215359 Force two-norm initial, final = 0.65204 8.58064e-05 Force max component initial, final = 0.616384 5.81388e-05 Final line search alpha, max atom move = 1 5.81388e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35665 | 0.35665 | 0.35665 | 0.0 | 80.99 Neigh | 0.026115 | 0.026115 | 0.026115 | 0.0 | 5.93 Comm | 0.014456 | 0.014456 | 0.014456 | 0.0 | 3.28 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.11 Other | | 0.04253 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 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 : 59631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59631 -409.54634 -409.54634 179.00321 -31.264169 19.145704 549.12809 -409.54634 0 59700 -409.54761 -409.54761 11.270227 9.8401511 15.468521 8.5020075 -409.54761 0 59800 -409.54763 -409.54763 -0.61097331 -0.27334016 -0.88395337 -0.67562639 -409.54763 0 59900 -409.54763 -409.54763 -0.040585252 -0.064619774 -0.0005630277 -0.056572956 -409.54763 0 60000 -409.54763 -409.54763 -0.040862833 0.097193606 -0.11150422 -0.10827788 -409.54763 0 60100 -409.54763 -409.54763 -0.010247453 -0.014120427 -0.0070732857 -0.0095486463 -409.54763 0 60162 -409.54763 -409.54763 0.00013036196 0.00018279133 0.00011859808 8.9696468e-05 -409.54763 0 Loop time of 0.466003 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 = -409.546336877 -409.547633397 -409.547633397 Force two-norm initial, final = 0.495606 2.25823e-07 Force max component initial, final = 0.471035 1.56828e-07 Final line search alpha, max atom move = 1 1.56828e-07 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38055 | 0.38055 | 0.38055 | 0.0 | 81.66 Neigh | 0.025369 | 0.025369 | 0.025369 | 0.0 | 5.44 Comm | 0.015019 | 0.015019 | 0.015019 | 0.0 | 3.22 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 0.11 Other | | 0.04446 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3596 ave 3596 max 3596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15581 ave 15581 max 15581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15581 Ave neighs/atom = 134.319 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 : 60162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60162 -409.5176 -409.5176 131.80999 7.8389084 13.244694 374.34637 -409.5176 0 60200 -409.51821 -409.51821 -5.2112521 -24.81487 -0.60041724 9.7815305 -409.51821 0 60300 -409.51823 -409.51823 -3.0524557 -4.1550173 -2.7230711 -2.2792787 -409.51823 0 60400 -409.51823 -409.51823 -0.55915936 -1.7697224 -0.43836637 0.53061069 -409.51823 0 60500 -409.51823 -409.51823 -0.1017768 0.59756407 -0.15440011 -0.74849437 -409.51823 0 60600 -409.51823 -409.51823 -0.051645914 -0.059257789 -0.044365625 -0.051314329 -409.51823 0 60700 -409.51823 -409.51823 -0.0013084374 -0.009329603 0.010464786 -0.0050604956 -409.51823 0 60800 -409.51823 -409.51823 -6.9675131e-06 1.2685881e-05 1.7203618e-05 -5.0792038e-05 -409.51823 0 60900 -409.51823 -409.51823 -2.8647088e-07 2.0579889e-06 2.6772028e-06 -5.5946043e-06 -409.51823 0 60954 -409.51823 -409.51823 9.0603479e-09 8.6876112e-10 1.3221944e-08 1.3090338e-08 -409.51823 0 Loop time of 0.695842 on 1 procs for 792 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.517604391 -409.51823239 -409.51823239 Force two-norm initial, final = 0.337993 2.14875e-11 Force max component initial, final = 0.321164 1.13449e-11 Final line search alpha, max atom move = 1 1.13449e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59439 | 0.59439 | 0.59439 | 0.0 | 85.42 Neigh | 0.0097609 | 0.0097609 | 0.0097609 | 0.0 | 1.40 Comm | 0.021157 | 0.021157 | 0.021157 | 0.0 | 3.04 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.03 Modify | 0.00082064 | 0.00082064 | 0.00082064 | 0.0 | 0.12 Other | | 0.06954 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3596 ave 3596 max 3596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 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 : 60954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60954 -409.502 -409.502 70.6556 14.472581 1.610372 195.88385 -409.502 0 61000 -409.50217 -409.50217 -16.196302 -23.671752 -10.521074 -14.396079 -409.50217 0 61100 -409.50218 -409.50218 0.61965368 0.52068276 1.1264991 0.21177922 -409.50218 0 61200 -409.50218 -409.50218 0.19585669 0.35192388 0.32700883 -0.091362631 -409.50218 0 61300 -409.50218 -409.50218 0.060214441 -0.0041298742 0.030631961 0.15414124 -409.50218 0 61400 -409.50218 -409.50218 3.1887966e-06 1.2372331e-05 -8.4950254e-06 5.6890845e-06 -409.50218 0 61500 -409.50218 -409.50218 -6.3931255e-08 -6.3326793e-08 -6.8414016e-08 -6.0052956e-08 -409.50218 0 61578 -409.50218 -409.50218 -3.8973266e-10 -1.1706616e-10 -2.2903873e-09 1.2382555e-09 -409.50218 0 Loop time of 0.567491 on 1 procs for 624 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.501995553 -409.502180143 -409.502180143 Force two-norm initial, final = 0.177729 3.38252e-12 Force max component initial, final = 0.168076 1.96539e-12 Final line search alpha, max atom move = 1 1.96539e-12 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47358 | 0.47358 | 0.47358 | 0.0 | 83.45 Neigh | 0.0097954 | 0.0097954 | 0.0097954 | 0.0 | 1.73 Comm | 0.016857 | 0.016857 | 0.016857 | 0.0 | 2.97 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.12 Other | | 0.06646 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3596 ave 3596 max 3596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 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 : 61578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61578 -409.5004 -409.5004 7.594871 13.244535 -11.549085 21.089163 -409.5004 0 61600 -409.50041 -409.50041 6.2717792 11.839335 -1.6037737 8.5797768 -409.50041 0 61700 -409.50041 -409.50041 0.57594696 0.74359852 0.046459181 0.93778319 -409.50041 0 61800 -409.50041 -409.50041 0.15539381 -0.052541012 0.22686766 0.29185479 -409.50041 0 61900 -409.50041 -409.50041 0.16883797 0.34036791 0.055152372 0.11099362 -409.50041 0 61978 -409.50041 -409.50041 -0.029592822 -0.1038692 0.037891233 -0.022800503 -409.50041 0 Loop time of 0.326116 on 1 procs for 400 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 = -409.500403104 -409.500414453 -409.500414453 Force two-norm initial, final = 0.0275706 9.8716e-05 Force max component initial, final = 0.0180966 8.91298e-05 Final line search alpha, max atom move = 1 8.91298e-05 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28133 | 0.28133 | 0.28133 | 0.0 | 86.27 Neigh | 0.0015059 | 0.0015059 | 0.0015059 | 0.0 | 0.46 Comm | 0.010035 | 0.010035 | 0.010035 | 0.0 | 3.08 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00037241 | 0.00037241 | 0.00037241 | 0.0 | 0.11 Other | | 0.03279 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 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 : 61978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61978 -409.51283 -409.51283 -55.315743 9.2805671 -25.052195 -150.1756 -409.51283 0 62000 -409.51294 -409.51294 -6.6509669 24.724144 -16.745971 -27.931073 -409.51294 0 62100 -409.51295 -409.51295 -0.025174704 0.082080254 0.43024239 -0.58784676 -409.51295 0 62200 -409.51295 -409.51295 0.12375757 0.21199434 0.37638804 -0.21710968 -409.51295 0 62300 -409.51295 -409.51295 -0.0024676371 0.015833096 0.0018667774 -0.025102785 -409.51295 0 62400 -409.51295 -409.51295 -2.7333419e-05 -0.00012261152 7.0689532e-05 -3.0078264e-05 -409.51295 0 62500 -409.51295 -409.51295 -3.1541908e-09 -4.1523042e-09 -4.2961672e-09 -1.0141009e-09 -409.51295 0 62533 -409.51295 -409.51295 5.2362273e-09 3.5938342e-09 6.8969018e-09 5.2179459e-09 -409.51295 0 Loop time of 0.478898 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 = -409.51283359 -409.512949454 -409.512949454 Force two-norm initial, final = 0.138125 1.16668e-11 Force max component initial, final = 0.128867 5.91805e-12 Final line search alpha, max atom move = 1 5.91805e-12 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40283 | 0.40283 | 0.40283 | 0.0 | 84.12 Neigh | 0.012536 | 0.012536 | 0.012536 | 0.0 | 2.62 Comm | 0.014938 | 0.014938 | 0.014938 | 0.0 | 3.12 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.12 Other | | 0.0479 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3596 ave 3596 max 3596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62533 -409.53833 -409.53833 -118.23768 4.8596988 -38.064655 -321.50809 -409.53833 0 62600 -409.53882 -409.53882 -5.3455988 -3.991749 -3.488288 -8.5567593 -409.53882 0 62700 -409.53882 -409.53882 -0.47772046 -1.565769 0.74558774 -0.61298011 -409.53882 0 62800 -409.53882 -409.53882 -0.65718998 -1.5338026 -0.18117683 -0.25659056 -409.53882 0 62900 -409.53882 -409.53882 -0.01560293 -0.73219422 0.11036832 0.5750171 -409.53882 0 63000 -409.53882 -409.53882 0.098326841 0.14068092 0.037928651 0.11637095 -409.53882 0 63100 -409.53882 -409.53882 -0.0018299203 0.085071728 -0.04748896 -0.043072529 -409.53882 0 63200 -409.53882 -409.53882 0.030506858 0.054964895 0.011209654 0.025346024 -409.53882 0 63300 -409.53882 -409.53882 0.00048331745 0.00048496285 0.00046908093 0.00049590856 -409.53882 0 63360 -409.53882 -409.53882 2.1039222e-07 2.3466094e-05 -1.8286604e-05 -4.5483127e-06 -409.53882 0 Loop time of 0.844514 on 1 procs for 827 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 = -409.538331054 -409.53882365 -409.53882365 Force two-norm initial, final = 0.292025 2.60177e-08 Force max component initial, final = 0.275873 2.01326e-08 Final line search alpha, max atom move = 1 2.01326e-08 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70568 | 0.70568 | 0.70568 | 0.0 | 83.56 Neigh | 0.039357 | 0.039357 | 0.039357 | 0.0 | 4.66 Comm | 0.023525 | 0.023525 | 0.023525 | 0.0 | 2.79 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00095534 | 0.00095534 | 0.00095534 | 0.0 | 0.11 Other | | 0.07482 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15593 ave 15593 max 15593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15593 Ave neighs/atom = 134.422 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63360 -409.57579 -409.57579 -171.41244 24.788738 -45.960468 -493.06558 -409.57579 0 63400 -409.57685 -409.57685 -3.5519198 -7.3475792 1.8023978 -5.1105781 -409.57685 0 63500 -409.57691 -409.57691 0.86351899 0.58805449 7.474205 -5.4717025 -409.57691 0 63600 -409.57691 -409.57691 0.094032134 0.17903284 0.22683664 -0.12377308 -409.57691 0 63700 -409.57691 -409.57691 0.028002042 0.07264191 -0.024829227 0.036193442 -409.57691 0 63800 -409.57691 -409.57691 6.3767653e-05 0.00025822841 6.2674542e-05 -0.00012959999 -409.57691 0 63900 -409.57691 -409.57691 1.1323153e-07 1.038514e-07 6.5007506e-08 1.7083569e-07 -409.57691 0 64000 -409.57691 -409.57691 -8.8129238e-09 3.6070041e-09 -4.947397e-09 -2.5098379e-08 -409.57691 0 64061 -409.57691 -409.57691 -1.3853327e-08 -7.237976e-09 -2.4453739e-08 -9.868266e-09 -409.57691 0 Loop time of 0.596933 on 1 procs for 701 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.575793091 -409.576913814 -409.576913814 Force two-norm initial, final = 0.445879 2.37773e-11 Force max component initial, final = 0.42303 2.09774e-11 Final line search alpha, max atom move = 1 2.09774e-11 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49128 | 0.49128 | 0.49128 | 0.0 | 82.30 Neigh | 0.02767 | 0.02767 | 0.02767 | 0.0 | 4.64 Comm | 0.019003 | 0.019003 | 0.019003 | 0.0 | 3.18 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.12 Other | | 0.05814 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3604 ave 3604 max 3604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 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 : 64061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64061 -409.62456 -409.62456 -212.17007 74.531645 -44.902433 -666.13941 -409.62456 0 64100 -409.62647 -409.62647 -3.0336999 57.669595 31.419043 -98.189737 -409.62647 0 64200 -409.62654 -409.62654 -2.1604533 2.5582433 -10.034894 0.99529067 -409.62654 0 64300 -409.62654 -409.62654 -0.65748281 -1.4297793 -3.4718679 2.9291988 -409.62654 0 64400 -409.62654 -409.62654 -1.5287686 -1.4644306 -2.9029617 -0.21891344 -409.62654 0 64500 -409.62654 -409.62654 -0.026310273 -0.11213433 -0.041228065 0.074431576 -409.62654 0 64600 -409.62654 -409.62654 -0.0052442302 -0.01531908 -0.017358091 0.01694448 -409.62654 0 64700 -409.62654 -409.62654 -0.02189981 0.048978264 -0.043154254 -0.07152344 -409.62654 0 64800 -409.62654 -409.62654 -0.035363405 -0.044769027 -0.027700435 -0.033620753 -409.62654 0 64900 -409.62654 -409.62654 -2.8790736e-05 -2.6141824e-05 -2.8497933e-05 -3.1732451e-05 -409.62654 0 65000 -409.62654 -409.62654 -1.0518835e-06 -1.9329856e-06 -7.5559792e-07 -4.6706694e-07 -409.62654 0 65100 -409.62654 -409.62654 1.1893975e-07 1.6815193e-07 7.7712061e-08 1.1095526e-07 -409.62654 0 65115 -409.62654 -409.62654 5.5091784e-10 -3.0986023e-09 -6.9886092e-09 1.1739965e-08 -409.62654 0 Loop time of 0.916774 on 1 procs for 1054 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.624555074 -409.626542148 -409.626542148 Force two-norm initial, final = 0.602087 1.59548e-11 Force max component initial, final = 0.571425 1.00712e-11 Final line search alpha, max atom move = 1 1.00712e-11 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76086 | 0.76086 | 0.76086 | 0.0 | 82.99 Neigh | 0.034467 | 0.034467 | 0.034467 | 0.0 | 3.76 Comm | 0.029626 | 0.029626 | 0.029626 | 0.0 | 3.23 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.03 Modify | 0.0010736 | 0.0010736 | 0.0010736 | 0.0 | 0.12 Other | | 0.09051 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 65115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65115 -409.68445 -409.68445 -252.89083 120.76516 -38.888817 -840.54883 -409.68445 0 65200 -409.68752 -409.68752 -16.463849 -49.294411 -15.018548 14.921413 -409.68752 0 65300 -409.68756 -409.68756 1.4300022 1.6499406 3.0251915 -0.38512538 -409.68756 0 65400 -409.68756 -409.68756 0.31642533 0.38872619 0.62667867 -0.066128882 -409.68756 0 65500 -409.68756 -409.68756 0.39764137 0.39522587 0.31486426 0.48283396 -409.68756 0 65600 -409.68756 -409.68756 6.6653872e-05 -0.0015999667 0.0012373033 0.000562625 -409.68756 0 65700 -409.68756 -409.68756 1.244817e-06 2.8229589e-05 -2.8473203e-05 3.978065e-06 -409.68756 0 65767 -409.68756 -409.68756 -1.8859472e-08 3.5188479e-08 -1.1986552e-07 2.8098621e-08 -409.68756 0 Loop time of 0.571767 on 1 procs for 652 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.684452459 -409.687562563 -409.687562563 Force two-norm initial, final = 0.759857 6.66604e-10 Force max component initial, final = 0.720883 1.53793e-10 Final line search alpha, max atom move = 1 1.53793e-10 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46629 | 0.46629 | 0.46629 | 0.0 | 81.55 Neigh | 0.03039 | 0.03039 | 0.03039 | 0.0 | 5.32 Comm | 0.018506 | 0.018506 | 0.018506 | 0.0 | 3.24 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.0012105 | 0.0012105 | 0.0012105 | 0.0 | 0.21 Other | | 0.05525 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 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 : 65767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65767 -409.75582 -409.75582 -306.63789 125.89147 -37.452398 -1008.3527 -409.75582 0 65800 -409.76006 -409.76006 90.504253 93.363649 102.0747 76.07441 -409.76006 0 65900 -409.76031 -409.76031 -1.718067 -4.9015546 -0.38207954 0.12943306 -409.76031 0 66000 -409.76031 -409.76031 0.24863245 -0.69457752 2.0137052 -0.57323035 -409.76031 0 66100 -409.76031 -409.76031 0.93354179 0.67408259 1.0204917 1.106051 -409.76031 0 66200 -409.76031 -409.76031 -0.27694611 -0.53027568 0.49623308 -0.79679572 -409.76031 0 66300 -409.76031 -409.76031 -0.0050167433 0.00071042626 -0.012963033 -0.0027976234 -409.76031 0 66400 -409.76031 -409.76031 -4.7680728e-05 -5.2589358e-05 -5.1787877e-05 -3.866495e-05 -409.76031 0 66500 -409.76031 -409.76031 3.0416524e-07 -3.0797095e-07 -1.9149455e-06 3.1354121e-06 -409.76031 0 66556 -409.76031 -409.76031 2.0625573e-08 -1.7260269e-08 6.5254692e-08 1.3882297e-08 -409.76031 0 Loop time of 0.68164 on 1 procs for 789 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 = -409.755822088 -409.760310166 -409.760310166 Force two-norm initial, final = 0.908316 5.95123e-11 Force max component initial, final = 0.864575 5.5935e-11 Final line search alpha, max atom move = 1 5.5935e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56291 | 0.56291 | 0.56291 | 0.0 | 82.58 Neigh | 0.028086 | 0.028086 | 0.028086 | 0.0 | 4.12 Comm | 0.022406 | 0.022406 | 0.022406 | 0.0 | 3.29 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.03 Modify | 0.00079679 | 0.00079679 | 0.00079679 | 0.0 | 0.12 Other | | 0.06725 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 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 : 66556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66556 -409.8394 -409.8394 -370.71588 86.645436 -43.433477 -1155.3596 -409.8394 0 66600 -409.8451 -409.8451 -37.914175 -44.2903 -100.90963 31.457408 -409.8451 0 66700 -409.8454 -409.8454 5.4848019 20.758158 -2.5160552 -1.7876968 -409.8454 0 66800 -409.84541 -409.84541 0.69680462 1.4648538 0.79963387 -0.17407383 -409.84541 0 66900 -409.84541 -409.84541 0.7717159 -0.32054187 0.3882571 2.2474325 -409.84541 0 67000 -409.84541 -409.84541 0.029169082 0.035937093 0.025142486 0.026427667 -409.84541 0 67100 -409.84541 -409.84541 0.19672425 0.34220209 0.15195182 0.096018857 -409.84541 0 67200 -409.84541 -409.84541 0.00082066656 -7.4844673e-05 0.0010011422 0.0015357022 -409.84541 0 67300 -409.84541 -409.84541 -8.2573387e-08 1.4569436e-05 -1.2503017e-05 -2.3141394e-06 -409.84541 0 67400 -409.84541 -409.84541 2.0088206e-09 1.2230916e-09 -2.8795902e-08 3.3599272e-08 -409.84541 0 67403 -409.84541 -409.84541 2.3331149e-09 -1.8814981e-08 1.1190975e-08 1.462335e-08 -409.84541 0 Loop time of 0.72605 on 1 procs for 847 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 = -409.839395483 -409.845409825 -409.845409825 Force two-norm initial, final = 1.03661 2.42812e-11 Force max component initial, final = 0.990314 1.61187e-11 Final line search alpha, max atom move = 1 1.61187e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59468 | 0.59468 | 0.59468 | 0.0 | 81.91 Neigh | 0.039195 | 0.039195 | 0.039195 | 0.0 | 5.40 Comm | 0.023489 | 0.023489 | 0.023489 | 0.0 | 3.24 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.03 Modify | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.11 Other | | 0.06769 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3613 ave 3613 max 3613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 67403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67403 -409.93552 -409.93552 -419.89193 44.853008 -42.283844 -1262.245 -409.93552 0 67500 -409.94288 -409.94288 52.117326 19.841747 99.994007 36.516224 -409.94288 0 67600 -409.94292 -409.94292 1.9436838 2.4638496 3.0623423 0.30485965 -409.94292 0 67700 -409.94292 -409.94292 0.44646506 1.4883919 -0.22249672 0.073500022 -409.94292 0 67800 -409.94292 -409.94292 0.0011798741 0.003535098 0.0014898314 -0.0014853071 -409.94292 0 67900 -409.94292 -409.94292 8.2608352e-06 8.7580673e-06 6.46772e-06 9.5567184e-06 -409.94292 0 67982 -409.94292 -409.94292 -1.026619e-08 -2.6257967e-08 -8.9468437e-09 4.40624e-09 -409.94292 0 Loop time of 0.589364 on 1 procs for 579 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 = -409.935524278 -409.94291808 -409.94291808 Force two-norm initial, final = 1.13178 2.47138e-11 Force max component initial, final = 1.08154 2.24858e-11 Final line search alpha, max atom move = 1 2.24858e-11 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46557 | 0.46557 | 0.46557 | 0.0 | 78.99 Neigh | 0.051909 | 0.051909 | 0.051909 | 0.0 | 8.81 Comm | 0.018966 | 0.018966 | 0.018966 | 0.0 | 3.22 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.11 Other | | 0.0522 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 104 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67982 -410.04267 -410.04267 -433.51225 27.977989 -17.038298 -1311.4765 -410.04267 0 68000 -410.05016 -410.05016 -141.68509 -422.14686 293.48497 -296.39337 -410.05016 0 68100 -410.05093 -410.05093 6.1690675 -1.1625971 11.738491 7.9313087 -410.05093 0 68200 -410.05093 -410.05093 -0.73669862 -4.2420691 2.010825 0.021148294 -410.05093 0 68300 -410.05093 -410.05093 -0.00041249136 -0.0030048661 0.0092707931 -0.0075034011 -410.05093 0 68343 -410.05093 -410.05093 -1.125851e-05 -2.3309557e-06 -0.00013308285 0.00010163828 -410.05093 0 Loop time of 0.356652 on 1 procs for 361 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 = -410.042674986 -410.050932688 -410.050932688 Force two-norm initial, final = 1.17739 4.95467e-07 Force max component initial, final = 1.12327 1.38073e-07 Final line search alpha, max atom move = 1 1.38073e-07 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27388 | 0.27388 | 0.27388 | 0.0 | 76.79 Neigh | 0.028559 | 0.028559 | 0.028559 | 0.0 | 8.01 Comm | 0.020848 | 0.020848 | 0.020848 | 0.0 | 5.85 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.11 Other | | 0.03291 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68343 -410.15652 -410.15652 -412.10043 22.47734 33.186188 -1291.9648 -410.15652 0 68400 -410.1647 -410.1647 -88.670283 -107.28284 -189.10743 30.379423 -410.1647 0 68500 -410.16486 -410.16486 -3.3007427 -11.351082 9.998262 -8.5494084 -410.16486 0 68600 -410.16487 -410.16487 -0.47192692 -0.97520171 0.48253012 -0.92310915 -410.16487 0 68700 -410.16487 -410.16487 0.22087323 0.69982865 1.2195173 -1.2567263 -410.16487 0 68800 -410.16487 -410.16487 -0.011005657 -0.014657089 -0.013837039 -0.0045228446 -410.16487 0 68900 -410.16487 -410.16487 -0.0031578153 -0.0038109102 -0.0010300415 -0.0046324941 -410.16487 0 69000 -410.16487 -410.16487 -0.00020762925 -0.00010429257 -0.00015463251 -0.00036396267 -410.16487 0 69100 -410.16487 -410.16487 -6.6244192e-07 -3.7502969e-06 -2.3393422e-06 4.1023134e-06 -410.16487 0 69111 -410.16487 -410.16487 -5.5697133e-08 -1.5639458e-06 1.7414218e-06 -3.445674e-07 -410.16487 0 Loop time of 0.687092 on 1 procs for 768 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.156515281 -410.164870671 -410.164870671 Force two-norm initial, final = 1.16322 2.03052e-09 Force max component initial, final = 1.10612 1.49036e-09 Final line search alpha, max atom move = 1 1.49036e-09 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55453 | 0.55453 | 0.55453 | 0.0 | 80.71 Neigh | 0.044916 | 0.044916 | 0.044916 | 0.0 | 6.54 Comm | 0.021339 | 0.021339 | 0.021339 | 0.0 | 3.11 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.10 Other | | 0.06542 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 114 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69111 -410.27026 -410.27026 -367.32574 2.3550904 97.691399 -1202.0237 -410.27026 0 69200 -410.27773 -410.27773 -14.048537 -32.20247 -5.9239306 -4.0192094 -410.27773 0 69300 -410.27788 -410.27788 2.1904572 0.50197502 7.3472541 -1.2778576 -410.27788 0 69400 -410.27788 -410.27788 -0.48353729 -0.55347747 -0.52524193 -0.37189247 -410.27788 0 69500 -410.27788 -410.27788 -0.45947094 -0.43671416 -0.49677092 -0.44492774 -410.27788 0 69600 -410.27788 -410.27788 -0.0015689223 -0.0051622259 -0.0032341653 0.0036896244 -410.27788 0 69700 -410.27788 -410.27788 -0.00043482052 -0.00080708402 -0.00051120458 1.3827043e-05 -410.27788 0 69733 -410.27788 -410.27788 0.00034075429 0.00057345608 0.00029716419 0.00015164262 -410.27788 0 Loop time of 0.5869 on 1 procs for 622 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 = -410.270261097 -410.277879925 -410.277879925 Force two-norm initial, final = 1.08874 5.91254e-07 Force max component initial, final = 1.02875 4.90548e-07 Final line search alpha, max atom move = 1 4.90548e-07 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46338 | 0.46338 | 0.46338 | 0.0 | 78.95 Neigh | 0.051981 | 0.051981 | 0.051981 | 0.0 | 8.86 Comm | 0.019284 | 0.019284 | 0.019284 | 0.0 | 3.29 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.11 Other | | 0.05152 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 Neighbor list builds = 122 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69733 -410.37571 -410.37571 -308.73861 -44.685989 165.69652 -1047.2264 -410.37571 0 69800 -410.38173 -410.38173 43.231975 14.860438 125.93714 -11.101653 -410.38173 0 69900 -410.38185 -410.38185 -0.24428103 -0.08788477 -1.1123953 0.46743695 -410.38185 0 70000 -410.38185 -410.38185 -0.9718784 -2.8243137 0.49216675 -0.58348829 -410.38185 0 70100 -410.38185 -410.38185 0.19501381 0.11769425 0.079069565 0.38827762 -410.38185 0 70200 -410.38185 -410.38185 0.020583492 0.039406636 0.020495483 0.0018483578 -410.38185 0 70300 -410.38185 -410.38185 1.9873712e-06 9.5388183e-06 -2.1495853e-05 1.7919148e-05 -410.38185 0 70400 -410.38185 -410.38185 7.4003533e-08 5.2683115e-07 2.3560725e-07 -5.4042781e-07 -410.38185 0 70473 -410.38185 -410.38185 3.1820749e-08 1.7942942e-07 -1.8815193e-08 -6.5151978e-08 -410.38185 0 Loop time of 0.669702 on 1 procs for 740 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 = -410.375707665 -410.381848159 -410.381848159 Force two-norm initial, final = 0.960783 1.6573e-10 Force max component initial, final = 0.895991 1.5346e-10 Final line search alpha, max atom move = 1 1.5346e-10 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55035 | 0.55035 | 0.55035 | 0.0 | 82.18 Neigh | 0.033855 | 0.033855 | 0.033855 | 0.0 | 5.06 Comm | 0.02197 | 0.02197 | 0.02197 | 0.0 | 3.28 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.12 Other | | 0.06262 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 70473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70473 -410.46452 -410.46452 -241.47973 -115.73128 229.92641 -838.63432 -410.46452 0 70500 -410.46849 -410.46849 -108.66255 -114.04258 -172.36154 -39.583531 -410.46849 0 70600 -410.46871 -410.46871 -2.9393155 -14.456509 -1.0424292 6.6809914 -410.46871 0 70700 -410.46871 -410.46871 -0.24227165 0.68049305 -1.4011761 -0.0061319405 -410.46871 0 70800 -410.46872 -410.46872 -0.63037629 -1.2248233 -0.46313868 -0.20316686 -410.46872 0 70900 -410.46872 -410.46872 0.57946618 1.1467734 0.70151539 -0.1098902 -410.46872 0 71000 -410.46872 -410.46872 0.07166735 -0.14260373 0.13840121 0.21920457 -410.46872 0 71100 -410.46872 -410.46872 0.02445985 0.026084059 0.03817233 0.0091231603 -410.46872 0 71200 -410.46872 -410.46872 -0.0065727574 -0.0053586721 -0.0064956342 -0.007863966 -410.46872 0 71300 -410.46872 -410.46872 -1.178577e-05 -1.4551818e-05 -2.2628302e-05 1.8228113e-06 -410.46872 0 71400 -410.46872 -410.46872 2.2325972e-07 2.875338e-07 1.3597373e-07 2.4627163e-07 -410.46872 0 71494 -410.46872 -410.46872 5.0443319e-09 6.7696874e-09 2.5001511e-09 5.8631571e-09 -410.46872 0 Loop time of 0.940317 on 1 procs for 1021 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 = -410.464519367 -410.468715685 -410.468715685 Force two-norm initial, final = 0.794641 1.0582e-11 Force max component initial, final = 0.717348 5.78935e-12 Final line search alpha, max atom move = 1 5.78935e-12 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78191 | 0.78191 | 0.78191 | 0.0 | 83.15 Neigh | 0.031367 | 0.031367 | 0.031367 | 0.0 | 3.34 Comm | 0.028132 | 0.028132 | 0.028132 | 0.0 | 2.99 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.0010982 | 0.0010982 | 0.0010982 | 0.0 | 0.12 Other | | 0.09762 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 71494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71494 -410.52979 -410.52979 -168.61804 -198.9358 285.65025 -592.56858 -410.52979 0 71500 -410.53147 -410.53147 25.276084 23.357527 19.468713 33.002011 -410.53147 0 71600 -410.53202 -410.53202 -19.025464 -0.41739184 -29.155499 -27.503502 -410.53202 0 71700 -410.53204 -410.53204 -1.3419862 -3.6381844 0.73563288 -1.1234069 -410.53204 0 71800 -410.53204 -410.53204 -1.1120763 -2.0230214 0.88077467 -2.1939823 -410.53204 0 71900 -410.53204 -410.53204 -0.091575909 -0.50986335 0.76153594 -0.52640031 -410.53204 0 72000 -410.53204 -410.53204 -0.011850311 -0.026958528 -0.0072313466 -0.0013610575 -410.53204 0 72100 -410.53204 -410.53204 -0.0015499457 -0.0011946036 -0.002073805 -0.0013814285 -410.53204 0 72200 -410.53204 -410.53204 -1.1492383e-05 -1.1392214e-05 -1.1193316e-05 -1.1891621e-05 -410.53204 0 72274 -410.53204 -410.53204 -8.5279965e-09 3.021911e-08 3.1985666e-08 -8.7788766e-08 -410.53204 0 Loop time of 0.722898 on 1 procs for 780 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 = -410.529789867 -410.532037005 -410.532037005 Force two-norm initial, final = 0.618172 8.43849e-11 Force max component initial, final = 0.506776 7.50924e-11 Final line search alpha, max atom move = 1 7.50924e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58707 | 0.58707 | 0.58707 | 0.0 | 81.21 Neigh | 0.045689 | 0.045689 | 0.045689 | 0.0 | 6.32 Comm | 0.022656 | 0.022656 | 0.022656 | 0.0 | 3.13 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.11 Other | | 0.06654 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 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 : 72274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72274 -410.56767 -410.56767 -93.700323 -279.10757 329.92095 -331.91434 -410.56767 0 72300 -410.5684 -410.5684 89.34228 86.807759 99.840199 81.378881 -410.5684 0 72400 -410.56848 -410.56848 0.34724642 -7.4783039 0.048203693 8.4718395 -410.56848 0 72500 -410.56848 -410.56848 0.17762772 0.45998439 -0.41657819 0.48947697 -410.56848 0 72600 -410.56848 -410.56848 0.016675573 0.10701542 -0.14273058 0.085741882 -410.56848 0 72700 -410.56848 -410.56848 0.010903958 -0.011755459 0.0042610378 0.040206294 -410.56848 0 72800 -410.56848 -410.56848 5.3317934e-06 8.9144824e-05 -6.5006272e-05 -8.1431714e-06 -410.56848 0 72900 -410.56848 -410.56848 9.4937497e-06 1.4502351e-05 1.170398e-05 2.2749175e-06 -410.56848 0 73000 -410.56848 -410.56848 -4.9443447e-09 2.0582738e-08 -4.4372068e-08 8.9562955e-09 -410.56848 0 73073 -410.56848 -410.56848 4.1605475e-09 3.4697581e-09 4.3673758e-09 4.6445085e-09 -410.56848 0 Loop time of 0.723896 on 1 procs for 799 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.567674862 -410.568481039 -410.568481039 Force two-norm initial, final = 0.479231 7.93887e-12 Force max component initial, final = 0.283824 3.972e-12 Final line search alpha, max atom move = 1 3.972e-12 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60443 | 0.60443 | 0.60443 | 0.0 | 83.50 Neigh | 0.02741 | 0.02741 | 0.02741 | 0.0 | 3.79 Comm | 0.022427 | 0.022427 | 0.022427 | 0.0 | 3.10 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.02 Modify | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 0.11 Other | | 0.06867 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 73073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73073 -410.57846 -410.57846 -24.652046 -344.1956 358.71259 -88.473127 -410.57846 0 73100 -410.57862 -410.57862 0.39259535 8.0143878 -2.2822208 -4.554381 -410.57862 0 73200 -410.57862 -410.57862 1.2745908 -0.053762666 2.194259 1.6832762 -410.57862 0 73300 -410.57862 -410.57862 -0.24430209 0.056701197 -0.88282884 0.093221385 -410.57862 0 73400 -410.57862 -410.57862 -0.029069764 0.30710234 -0.014691753 -0.37961988 -410.57862 0 73500 -410.57862 -410.57862 -0.12229519 -0.09869031 -0.16494365 -0.10325162 -410.57862 0 73600 -410.57862 -410.57862 0.00041773106 0.0010751127 0.00042544492 -0.00024736443 -410.57862 0 73700 -410.57862 -410.57862 -6.9265997e-06 -4.6717493e-06 -1.0705827e-06 -1.5037467e-05 -410.57862 0 73800 -410.57862 -410.57862 6.8189876e-08 9.699075e-08 -1.1749314e-07 2.2507202e-07 -410.57862 0 73900 -410.57862 -410.57862 3.009972e-09 6.9220143e-09 -7.1668937e-09 9.2747955e-09 -410.57862 0 73942 -410.57862 -410.57862 -1.7651154e-09 -2.7672866e-09 -2.6928205e-10 -2.2587775e-09 -410.57862 0 Loop time of 0.758477 on 1 procs for 869 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 = -410.578457906 -410.578622133 -410.578622133 Force two-norm initial, final = 0.433291 5.27663e-12 Force max component initial, final = 0.306718 2.36681e-12 Final line search alpha, max atom move = 1 2.36681e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64433 | 0.64433 | 0.64433 | 0.0 | 84.95 Neigh | 0.0080457 | 0.0080457 | 0.0080457 | 0.0 | 1.06 Comm | 0.022696 | 0.022696 | 0.022696 | 0.0 | 2.99 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00088143 | 0.00088143 | 0.00088143 | 0.0 | 0.12 Other | | 0.08237 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 73942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73942 -410.56705 -410.56705 28.29869 3.2423171 -20.113331 101.76708 -410.56705 0 74000 -410.56712 -410.56712 0.51902165 1.1474451 0.21662359 0.19299627 -410.56712 0 74100 -410.56712 -410.56712 -0.5534415 -0.4451151 -0.97446086 -0.24074853 -410.56712 0 74200 -410.56712 -410.56712 -0.20705196 -0.35774806 -0.077479638 -0.18592817 -410.56712 0 74300 -410.56712 -410.56712 -0.021711723 -0.011407459 -0.0099680345 -0.043759675 -410.56712 0 74400 -410.56712 -410.56712 -0.00055866567 0.0020310337 -0.0034546046 -0.00025242611 -410.56712 0 74415 -410.56712 -410.56712 3.0139806e-05 6.2180538e-05 -3.4334195e-05 6.2573075e-05 -410.56712 0 Loop time of 0.418288 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 = -410.567047052 -410.567116939 -410.567116939 Force two-norm initial, final = 0.0954289 1.59501e-07 Force max component initial, final = 0.0870147 5.35005e-08 Final line search alpha, max atom move = 1 5.35005e-08 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35173 | 0.35173 | 0.35173 | 0.0 | 84.09 Neigh | 0.0095031 | 0.0095031 | 0.0095031 | 0.0 | 2.27 Comm | 0.013468 | 0.013468 | 0.013468 | 0.0 | 3.22 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.03 Modify | 0.00052452 | 0.00052452 | 0.00052452 | 0.0 | 0.13 Other | | 0.04294 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 74415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74415 -410.55239 -410.55239 39.44065 -381.12679 361.07511 138.37364 -410.55239 0 74500 -410.55262 -410.55262 2.3360817 1.2131234 4.6779171 1.1172047 -410.55262 0 74600 -410.55262 -410.55262 1.3504492 2.416116 2.0259858 -0.39075423 -410.55262 0 74700 -410.55262 -410.55262 0.82171285 1.6486844 -0.095175751 0.91162991 -410.55262 0 74800 -410.55262 -410.55262 -0.28797223 -2.0670117 0.076212616 1.1268824 -410.55262 0 74900 -410.55262 -410.55262 -0.062140038 -0.0022387255 -0.13440392 -0.049777472 -410.55262 0 75000 -410.55262 -410.55262 -0.0042102058 0.00074224251 -0.009161091 -0.004211769 -410.55262 0 75100 -410.55262 -410.55262 -0.00092668696 -0.0019321955 0.00338823 -0.0042360953 -410.55262 0 75200 -410.55262 -410.55262 1.3756087e-06 1.4833431e-06 1.5587181e-06 1.084765e-06 -410.55262 0 75251 -410.55262 -410.55262 -1.3495121e-08 -1.1385325e-08 -1.6617799e-08 -1.2482239e-08 -410.55262 0 Loop time of 0.694199 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 = -410.552392389 -410.552619219 -410.552619219 Force two-norm initial, final = 0.466711 2.37034e-11 Force max component initial, final = 0.325884 1.42054e-11 Final line search alpha, max atom move = 1 1.42054e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5921 | 0.5921 | 0.5921 | 0.0 | 85.29 Neigh | 0.0082757 | 0.0082757 | 0.0082757 | 0.0 | 1.19 Comm | 0.021801 | 0.021801 | 0.021801 | 0.0 | 3.14 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.03 Modify | 0.00086212 | 0.00086212 | 0.00086212 | 0.0 | 0.12 Other | | 0.07098 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 75251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75251 -410.52186 -410.52186 75.377129 -392.71576 349.84825 268.99889 -410.52186 0 75300 -410.52241 -410.52241 6.0604063 34.020846 11.700933 -27.540561 -410.52241 0 75400 -410.52242 -410.52242 0.20235792 0.86721643 -0.27023376 0.010091108 -410.52242 0 75500 -410.52242 -410.52242 -0.14518088 -0.1782917 -0.072847952 -0.18440297 -410.52242 0 75600 -410.52242 -410.52242 3.6479169e-05 0.0013738735 4.2027137e-05 -0.0013064631 -410.52242 0 75700 -410.52242 -410.52242 -5.5140519e-07 -1.1742477e-06 8.1073139e-07 -1.2906992e-06 -410.52242 0 75703 -410.52242 -410.52242 -6.7023609e-07 -6.5110728e-07 -6.2949996e-07 -7.3010104e-07 -410.52242 0 Loop time of 0.388939 on 1 procs for 452 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.521855674 -410.522415082 -410.522415082 Force two-norm initial, final = 0.513496 1.02125e-09 Force max component initial, final = 0.335803 6.24242e-10 Final line search alpha, max atom move = 1 6.24242e-10 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32387 | 0.32387 | 0.32387 | 0.0 | 83.27 Neigh | 0.012946 | 0.012946 | 0.012946 | 0.0 | 3.33 Comm | 0.01271 | 0.01271 | 0.01271 | 0.0 | 3.27 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 0.11 Other | | 0.03887 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 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 : 75703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75703 -410.48244 -410.48244 99.870607 -365.3951 320.29379 344.71314 -410.48244 0 75800 -410.48326 -410.48326 2.6247268 4.1565695 1.5546055 2.1630052 -410.48326 0 75900 -410.48326 -410.48326 -0.0053897672 -0.12959407 -0.024165229 0.13759 -410.48326 0 76000 -410.48326 -410.48326 0.0013661644 0.0018937985 0.0022278937 -2.3199154e-05 -410.48326 0 76100 -410.48326 -410.48326 5.9381258e-06 5.8622415e-06 5.9020177e-06 6.0501183e-06 -410.48326 0 76180 -410.48326 -410.48326 1.653126e-09 2.6304252e-09 2.3068018e-09 2.2150983e-11 -410.48326 0 Loop time of 0.410534 on 1 procs for 477 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 = -410.482441115 -410.483261222 -410.483261222 Force two-norm initial, final = 0.522776 5.7534e-12 Force max component initial, final = 0.312458 2.25019e-12 Final line search alpha, max atom move = 1 2.25019e-12 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34495 | 0.34495 | 0.34495 | 0.0 | 84.02 Neigh | 0.010637 | 0.010637 | 0.010637 | 0.0 | 2.59 Comm | 0.013051 | 0.013051 | 0.013051 | 0.0 | 3.18 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 0.12 Other | | 0.04131 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 76180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76180 -410.44056 -410.44056 124.79215 -282.89345 277.66401 379.6059 -410.44056 0 76200 -410.44139 -410.44139 6.1186584 -32.037709 -16.936491 67.330175 -410.44139 0 76300 -410.44146 -410.44146 -3.4410986 -8.5256831 -6.3639562 4.5663435 -410.44146 0 76400 -410.44146 -410.44146 -1.0126138 -0.5482418 -1.2484813 -1.2411182 -410.44146 0 76500 -410.44146 -410.44146 -1.2675788 -1.3444903 -1.0432061 -1.4150401 -410.44146 0 76600 -410.44146 -410.44146 -0.0079657419 0.0017756113 -0.013273169 -0.012399668 -410.44146 0 76700 -410.44146 -410.44146 2.8009859e-06 0.00016947329 -0.00035477615 0.00019370581 -410.44146 0 76800 -410.44146 -410.44146 3.8345888e-05 3.3630308e-05 4.0947531e-05 4.0459824e-05 -410.44146 0 76900 -410.44146 -410.44146 6.2263003e-06 5.9627065e-06 6.2671711e-06 6.4490234e-06 -410.44146 0 77000 -410.44146 -410.44146 1.266824e-08 -2.4933058e-08 -1.0251843e-08 7.3189622e-08 -410.44146 0 77060 -410.44146 -410.44146 -1.1070898e-08 -1.935129e-08 -1.487362e-08 1.0122162e-09 -410.44146 0 Loop time of 0.708782 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 = -410.440561784 -410.44146265 -410.44146265 Force two-norm initial, final = 0.485703 2.24372e-11 Force max component initial, final = 0.324633 1.65543e-11 Final line search alpha, max atom move = 1 1.65543e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59786 | 0.59786 | 0.59786 | 0.0 | 84.35 Neigh | 0.018538 | 0.018538 | 0.018538 | 0.0 | 2.62 Comm | 0.02319 | 0.02319 | 0.02319 | 0.0 | 3.27 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00085282 | 0.00085282 | 0.00085282 | 0.0 | 0.12 Other | | 0.06817 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3618 ave 3618 max 3618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 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 : 77060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77060 -410.40132 -410.40132 153.17687 -148.63355 227.36752 380.79663 -410.40132 0 77100 -410.40212 -410.40212 -11.445508 -7.7746653 -16.355138 -10.206719 -410.40212 0 77200 -410.40214 -410.40214 0.51962124 2.1812545 0.28655948 -0.90895028 -410.40214 0 77300 -410.40214 -410.40214 0.08212631 0.022676565 0.1879689 0.035733465 -410.40214 0 77400 -410.40214 -410.40214 0.014604183 0.053087251 -0.0070471843 -0.0022275186 -410.40214 0 77500 -410.40214 -410.40214 -0.0039580059 0.017462304 -0.011930933 -0.017405389 -410.40214 0 77600 -410.40214 -410.40214 -0.00029274023 -0.00023787583 -0.00021493055 -0.00042541429 -410.40214 0 77700 -410.40214 -410.40214 -7.5434292e-08 4.0335048e-07 -5.6886085e-07 -6.079251e-08 -410.40214 0 77800 -410.40214 -410.40214 -3.0092129e-08 -1.1384737e-07 1.9129171e-08 4.4418132e-09 -410.40214 0 77830 -410.40214 -410.40214 -9.4868105e-10 -9.3684392e-10 -2.0535366e-09 1.4433732e-10 -410.40214 0 Loop time of 0.642971 on 1 procs for 770 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 = -410.40132173 -410.402137791 -410.402137791 Force two-norm initial, final = 0.417355 2.4939e-12 Force max component initial, final = 0.325681 1.75637e-12 Final line search alpha, max atom move = 1 1.75637e-12 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54077 | 0.54077 | 0.54077 | 0.0 | 84.10 Neigh | 0.017985 | 0.017985 | 0.017985 | 0.0 | 2.80 Comm | 0.020131 | 0.020131 | 0.020131 | 0.0 | 3.13 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.12 Other | | 0.06317 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77830 -410.36848 -410.36848 170.03307 -8.1692546 171.72011 346.54834 -410.36848 0 77900 -410.36908 -410.36908 -0.22526269 -9.1022828 5.6806388 2.7458559 -410.36908 0 78000 -410.36909 -410.36909 -1.0138378 -0.63593065 -4.0066621 1.6010795 -410.36909 0 78100 -410.36909 -410.36909 0.12265096 0.15490414 -0.086998005 0.30004675 -410.36909 0 78200 -410.36909 -410.36909 -0.0082480864 -0.0047956101 -0.0063763411 -0.013572308 -410.36909 0 78300 -410.36909 -410.36909 -0.00044904152 7.2600625e-05 -0.00095680367 -0.00046292151 -410.36909 0 78400 -410.36909 -410.36909 -1.9946666e-06 -1.8894206e-06 -2.0258026e-06 -2.0687764e-06 -410.36909 0 78462 -410.36909 -410.36909 -2.5860023e-07 -3.2785478e-07 -3.7790605e-07 -7.0039865e-08 -410.36909 0 Loop time of 0.553366 on 1 procs for 632 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.368481205 -410.369091452 -410.369091452 Force two-norm initial, final = 0.346039 4.38778e-10 Force max component initial, final = 0.296423 3.2328e-10 Final line search alpha, max atom move = 1 3.2328e-10 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45977 | 0.45977 | 0.45977 | 0.0 | 83.09 Neigh | 0.019627 | 0.019627 | 0.019627 | 0.0 | 3.55 Comm | 0.017405 | 0.017405 | 0.017405 | 0.0 | 3.15 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.12 Other | | 0.05579 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 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 : 78462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78462 -410.34487 -410.34487 152.28563 75.350967 109.94193 271.56399 -410.34487 0 78500 -410.34518 -410.34518 12.765354 13.2202 2.9379319 22.13793 -410.34518 0 78600 -410.3452 -410.3452 5.3780409 7.6617973 5.3870343 3.0852911 -410.3452 0 78700 -410.3452 -410.3452 0.52554686 -0.021852654 0.9825264 0.61596682 -410.3452 0 78800 -410.3452 -410.3452 0.067734951 0.13060238 0.075326979 -0.0027245025 -410.3452 0 78900 -410.3452 -410.3452 -0.0038445859 -0.0033459275 -0.0046902718 -0.0034975584 -410.3452 0 79000 -410.3452 -410.3452 -5.4290302e-07 4.5297955e-06 -3.4247052e-06 -2.7337993e-06 -410.3452 0 79100 -410.3452 -410.3452 -9.3255168e-09 -2.6279216e-07 3.0428983e-07 -6.9474225e-08 -410.3452 0 79118 -410.3452 -410.3452 -2.4086786e-08 -3.3163394e-08 -6.3731641e-09 -3.27238e-08 -410.3452 0 Loop time of 0.589576 on 1 procs for 656 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 = -410.344867029 -410.345202859 -410.345202859 Force two-norm initial, final = 0.268738 4.32779e-11 Force max component initial, final = 0.232314 2.83726e-11 Final line search alpha, max atom move = 1 2.83726e-11 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48533 | 0.48533 | 0.48533 | 0.0 | 82.32 Neigh | 0.027845 | 0.027845 | 0.027845 | 0.0 | 4.72 Comm | 0.01872 | 0.01872 | 0.01872 | 0.0 | 3.18 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.12 Other | | 0.05685 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 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 : 79118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79118 -410.33254 -410.33254 89.385608 68.709284 41.08916 158.35838 -410.33254 0 79200 -410.33263 -410.33263 -0.92473021 -3.2437361 -1.9711745 2.44072 -410.33263 0 79300 -410.33263 -410.33263 -0.71880813 -0.27687895 -1.0114838 -0.86806165 -410.33263 0 79400 -410.33263 -410.33263 0.037004795 -0.013758766 0.14172162 -0.016948468 -410.33263 0 79500 -410.33263 -410.33263 -0.0031426522 0.0021470827 -0.032341521 0.020766482 -410.33263 0 79600 -410.33263 -410.33263 -0.00056010441 0.0030845074 8.6812924e-05 -0.0048516335 -410.33263 0 79700 -410.33263 -410.33263 -1.5943512e-05 -1.7493306e-05 -8.4291588e-06 -2.1908072e-05 -410.33263 0 79800 -410.33263 -410.33263 -1.9027014e-06 -1.1418821e-05 4.8988768e-06 8.1184009e-07 -410.33263 0 79900 -410.33263 -410.33263 -6.6886315e-09 -5.0188471e-08 7.2194845e-08 -4.2072268e-08 -410.33263 0 79987 -410.33263 -410.33263 -3.4119179e-10 3.9499237e-09 -1.6227516e-09 -3.3507475e-09 -410.33263 0 Loop time of 0.79245 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 = -410.332542399 -410.332634926 -410.332634926 Force two-norm initial, final = 0.155737 4.78959e-12 Force max component initial, final = 0.135486 3.37953e-12 Final line search alpha, max atom move = 1 3.37953e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67536 | 0.67536 | 0.67536 | 0.0 | 85.22 Neigh | 0.0084832 | 0.0084832 | 0.0084832 | 0.0 | 1.07 Comm | 0.024625 | 0.024625 | 0.024625 | 0.0 | 3.11 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.001013 | 0.001013 | 0.001013 | 0.0 | 0.13 Other | | 0.08279 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 79987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79987 -410.33222 -410.33222 -1.7189168 4.4454564 -31.383046 21.780839 -410.33222 0 80000 -410.33224 -410.33224 -7.8122245 -11.24082 -6.2076318 -5.9882216 -410.33224 0 80100 -410.33224 -410.33224 -0.32693575 0.56732183 0.78083926 -2.3289683 -410.33224 0 80200 -410.33224 -410.33224 -0.8420206 -0.893082 -1.0619237 -0.57105611 -410.33224 0 80300 -410.33224 -410.33224 0.10459595 0.31928565 0.13143545 -0.13693326 -410.33224 0 80400 -410.33224 -410.33224 0.0043488373 0.00020775516 0.0026672479 0.010171509 -410.33224 0 80500 -410.33224 -410.33224 -0.00018584459 -0.0001901525 -0.00018663097 -0.00018075029 -410.33224 0 80600 -410.33224 -410.33224 -2.8033857e-08 -5.2070893e-08 -3.8504172e-09 -2.8180259e-08 -410.33224 0 80614 -410.33224 -410.33224 2.7940736e-08 4.262393e-08 1.8351262e-08 2.2847017e-08 -410.33224 0 Loop time of 0.571888 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 = -410.332222265 -410.332237291 -410.332237291 Force two-norm initial, final = 0.037477 4.66364e-11 Force max component initial, final = 0.0268521 3.64699e-11 Final line search alpha, max atom move = 1 3.64699e-11 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48911 | 0.48911 | 0.48911 | 0.0 | 85.52 Neigh | 0.0054221 | 0.0054221 | 0.0054221 | 0.0 | 0.95 Comm | 0.017252 | 0.017252 | 0.017252 | 0.0 | 3.02 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.03 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.12 Other | | 0.05924 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 80614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80614 -410.34289 -410.34289 -86.579236 -39.998389 -100.37349 -119.36583 -410.34289 0 80700 -410.34304 -410.34304 -2.0527573 -1.5355779 2.2432708 -6.8659648 -410.34304 0 80800 -410.34304 -410.34304 0.49443952 0.93487033 0.76266314 -0.21421491 -410.34304 0 80900 -410.34304 -410.34304 -0.0082979141 -1.5076284 0.0083625425 1.4743721 -410.34304 0 81000 -410.34304 -410.34304 0.002189644 0.0013040305 0.0028181184 0.0024467831 -410.34304 0 81100 -410.34304 -410.34304 3.2717609e-06 7.0115836e-06 3.0871208e-06 -2.8342183e-07 -410.34304 0 81200 -410.34304 -410.34304 1.164357e-08 2.3402291e-09 5.2425057e-08 -1.9834575e-08 -410.34304 0 81206 -410.34304 -410.34304 1.1455689e-07 1.7141664e-07 9.141612e-08 8.0837911e-08 -410.34304 0 Loop time of 0.789175 on 1 procs for 592 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 = -410.342889817 -410.34304363 -410.34304363 Force two-norm initial, final = 0.148286 1.80312e-10 Force max component initial, final = 0.102132 1.4666e-10 Final line search alpha, max atom move = 1 1.4666e-10 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67629 | 0.67629 | 0.67629 | 0.0 | 85.70 Neigh | 0.017151 | 0.017151 | 0.017151 | 0.0 | 2.17 Comm | 0.033625 | 0.033625 | 0.033625 | 0.0 | 4.26 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.01 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.08 Other | | 0.06138 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3605 ave 3605 max 3605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 81206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81206 -410.36264 -410.36264 -141.61423 -10.185145 -161.96142 -252.69611 -410.36264 0 81300 -410.36308 -410.36308 7.147459 8.4849419 13.702357 -0.74492195 -410.36308 0 81400 -410.36308 -410.36308 0.55365161 0.24143494 0.82322401 0.59629588 -410.36308 0 81500 -410.36308 -410.36308 0.24260621 0.18425032 0.2399869 0.30358141 -410.36308 0 81600 -410.36308 -410.36308 0.0020217206 0.041799428 0.022671033 -0.058405299 -410.36308 0 81700 -410.36308 -410.36308 4.6302351e-06 3.6234942e-06 7.9479389e-06 2.3192722e-06 -410.36308 0 81800 -410.36308 -410.36308 1.6161657e-08 1.6386085e-08 5.0692297e-08 -1.8593411e-08 -410.36308 0 81854 -410.36308 -410.36308 5.8137699e-09 7.3601017e-09 -9.2127198e-10 1.100248e-08 -410.36308 0 Loop time of 0.754112 on 1 procs for 648 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 = -410.362639494 -410.363084433 -410.363084433 Force two-norm initial, final = 0.271382 1.17411e-11 Force max component initial, final = 0.216198 9.41326e-12 Final line search alpha, max atom move = 1 9.41326e-12 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63675 | 0.63675 | 0.63675 | 0.0 | 84.44 Neigh | 0.017495 | 0.017495 | 0.017495 | 0.0 | 2.32 Comm | 0.028139 | 0.028139 | 0.028139 | 0.0 | 3.73 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.08 Other | | 0.07101 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 81854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81854 -410.38961 -410.38961 -169.54228 80.066936 -217.79405 -370.89972 -410.38961 0 81900 -410.39038 -410.39038 10.812823 26.796094 -2.0220632 7.6644379 -410.39038 0 82000 -410.39041 -410.39041 0.014476833 0.074302434 0.18456215 -0.21543409 -410.39041 0 82100 -410.39041 -410.39041 0.1956379 0.17396783 0.22267613 0.19026975 -410.39041 0 82200 -410.39041 -410.39041 0.035855949 0.12081441 0.064628703 -0.077875265 -410.39041 0 82300 -410.39041 -410.39041 0.0032420139 0.00097534441 -0.00046847944 0.0092191767 -410.39041 0 82400 -410.39041 -410.39041 8.1875491e-06 -2.6791739e-06 -0.00013003687 0.00015727869 -410.39041 0 82500 -410.39041 -410.39041 -3.7220991e-06 -2.2589291e-05 6.7607466e-06 4.6622471e-06 -410.39041 0 82600 -410.39041 -410.39041 3.4566967e-07 -6.89622e-06 -6.9193171e-06 1.4852546e-05 -410.39041 0 82631 -410.39041 -410.39041 4.9735115e-09 8.4538616e-09 5.6070521e-09 8.596209e-10 -410.39041 0 Loop time of 0.59954 on 1 procs for 777 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.389605798 -410.390407621 -410.390407621 Force two-norm initial, final = 0.39034 1.13082e-11 Force max component initial, final = 0.317293 7.2303e-12 Final line search alpha, max atom move = 1 7.2303e-12 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50211 | 0.50211 | 0.50211 | 0.0 | 83.75 Neigh | 0.022547 | 0.022547 | 0.022547 | 0.0 | 3.76 Comm | 0.018824 | 0.018824 | 0.018824 | 0.0 | 3.14 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.03 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.12 Other | | 0.05521 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 82631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82631 -410.42169 -410.42169 -180.56742 183.63109 -269.78167 -455.55168 -410.42169 0 82700 -410.42277 -410.42277 -17.073674 -27.806148 6.4234001 -29.838273 -410.42277 0 82800 -410.4228 -410.4228 -0.85417407 0.695268 -1.558206 -1.6995842 -410.4228 0 82900 -410.4228 -410.4228 -1.0525296 -1.7090799 -0.71474551 -0.73376333 -410.4228 0 83000 -410.4228 -410.4228 0.094118004 0.44148896 0.068964248 -0.22809919 -410.4228 0 83100 -410.4228 -410.4228 0.00027667572 -0.00036901678 0.0025345333 -0.0013354893 -410.4228 0 83200 -410.4228 -410.4228 -0.00065679298 0.00070836688 -0.00050523011 -0.0021735157 -410.4228 0 83300 -410.4228 -410.4228 1.4015374e-05 4.9490453e-05 -8.6815356e-05 7.9371027e-05 -410.4228 0 83325 -410.4228 -410.4228 -3.0050526e-08 1.7182547e-06 -5.8004485e-07 -1.2283614e-06 -410.4228 0 Loop time of 0.551588 on 1 procs for 694 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 = -410.421693181 -410.422800828 -410.422800828 Force two-norm initial, final = 0.495167 4.86456e-09 Force max component initial, final = 0.389656 1.46921e-09 Final line search alpha, max atom move = 1 1.46921e-09 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45517 | 0.45517 | 0.45517 | 0.0 | 82.52 Neigh | 0.02815 | 0.02815 | 0.02815 | 0.0 | 5.10 Comm | 0.017657 | 0.017657 | 0.017657 | 0.0 | 3.20 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.11 Other | | 0.04987 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 83325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83325 -410.45545 -410.45545 -175.15993 266.74172 -316.20888 -476.01262 -410.45545 0 83400 -410.4566 -410.4566 12.263766 17.818779 42.492235 -23.519716 -410.4566 0 83500 -410.45662 -410.45662 3.5407032 -0.4247935 2.7154667 8.3314363 -410.45662 0 83600 -410.45663 -410.45663 1.4326438 1.2629344 0.87010565 2.1648914 -410.45663 0 83700 -410.45663 -410.45663 0.0022818191 0.003194978 -0.0027578402 0.0064083194 -410.45663 0 83800 -410.45663 -410.45663 0.0069121303 0.0094742174 0.0075453143 0.0037168593 -410.45663 0 83900 -410.45663 -410.45663 5.3052368e-06 2.0062984e-05 -7.4589351e-06 3.3116617e-06 -410.45663 0 83967 -410.45663 -410.45663 -2.0599585e-06 -2.4719026e-06 -3.2910283e-06 -4.1694456e-07 -410.45663 0 Loop time of 0.544609 on 1 procs for 642 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.455449172 -410.456628999 -410.456628999 Force two-norm initial, final = 0.553444 3.66898e-09 Force max component initial, final = 0.407095 2.81456e-09 Final line search alpha, max atom move = 1 2.81456e-09 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4407 | 0.4407 | 0.4407 | 0.0 | 80.92 Neigh | 0.035681 | 0.035681 | 0.035681 | 0.0 | 6.55 Comm | 0.017656 | 0.017656 | 0.017656 | 0.0 | 3.24 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.11 Other | | 0.04983 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 83967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83967 -410.48518 -410.48518 -144.1486 324.51419 -351.77312 -405.18686 -410.48518 0 84000 -410.48598 -410.48598 24.038453 23.413992 3.4395239 45.261843 -410.48598 0 84100 -410.48607 -410.48607 -0.26717654 0.4615852 -2.8839311 1.6208163 -410.48607 0 84200 -410.48608 -410.48608 0.68602844 2.4532255 2.001508 -2.3966482 -410.48608 0 84300 -410.48608 -410.48608 0.73003194 0.95785612 1.8937575 -0.66151779 -410.48608 0 84400 -410.48608 -410.48608 0.01010204 -0.0045206375 0.025620506 0.0092062513 -410.48608 0 84500 -410.48608 -410.48608 0.00046299462 0.0017736163 0.00089493653 -0.001279569 -410.48608 0 84600 -410.48608 -410.48608 3.5772738e-06 -7.1819872e-06 1.4884624e-05 3.0291847e-06 -410.48608 0 84700 -410.48608 -410.48608 1.2252545e-08 1.4339879e-06 -2.3091678e-06 9.1193746e-07 -410.48608 0 84800 -410.48608 -410.48608 -1.1637891e-09 -1.296951e-09 1.2399859e-09 -3.4344022e-09 -410.48608 0 84805 -410.48608 -410.48608 5.718332e-09 7.2944799e-09 5.7118678e-09 4.1486484e-09 -410.48608 0 Loop time of 0.678166 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 = -410.485184024 -410.486077403 -410.486077403 Force two-norm initial, final = 0.546395 9.77622e-12 Force max component initial, final = 0.346471 6.23464e-12 Final line search alpha, max atom move = 1 6.23464e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56422 | 0.56422 | 0.56422 | 0.0 | 83.20 Neigh | 0.028302 | 0.028302 | 0.028302 | 0.0 | 4.17 Comm | 0.021255 | 0.021255 | 0.021255 | 0.0 | 3.13 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.03 Modify | 0.00073457 | 0.00073457 | 0.00073457 | 0.0 | 0.11 Other | | 0.06348 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 84805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84805 -410.50331 -410.50331 -80.126585 362.81957 -370.22378 -232.97555 -410.50331 0 84900 -410.5037 -410.5037 -3.2482501 -6.5693608 -0.27253852 -2.902851 -410.5037 0 85000 -410.5037 -410.5037 -1.4503844 -0.97837337 -3.1499834 -0.22279655 -410.5037 0 85100 -410.5037 -410.5037 -0.83029575 -1.8056245 -0.49010818 -0.19515458 -410.5037 0 85200 -410.5037 -410.5037 0.18411091 -0.15864481 0.31695528 0.39402228 -410.5037 0 85300 -410.5037 -410.5037 -0.10631495 -0.73504843 0.33690179 0.0792018 -410.5037 0 85400 -410.5037 -410.5037 -0.09089836 -0.21824478 0.092025413 -0.14647571 -410.5037 0 85457 -410.5037 -410.5037 0.023254723 0.052130244 -0.05639437 0.074028296 -410.5037 0 Loop time of 0.512123 on 1 procs for 652 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.503310497 -410.503701091 -410.503701091 Force two-norm initial, final = 0.490001 9.85098e-05 Force max component initial, final = 0.316535 6.32969e-05 Final line search alpha, max atom move = 1 6.32969e-05 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43955 | 0.43955 | 0.43955 | 0.0 | 85.83 Neigh | 0.0072393 | 0.0072393 | 0.0072393 | 0.0 | 1.41 Comm | 0.015577 | 0.015577 | 0.015577 | 0.0 | 3.04 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 0.12 Other | | 0.04905 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 85457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85457 -410.50196 -410.50196 12.99684 374.72103 -366.98574 31.255236 -410.50196 0 85500 -410.5021 -410.5021 -1.7938113 -2.4027208 -2.4484771 -0.53023609 -410.5021 0 85600 -410.50211 -410.50211 0.16076139 -0.022710456 0.16506703 0.33992759 -410.50211 0 85700 -410.50211 -410.50211 0.052420038 0.23247839 -0.071368206 -0.0038500691 -410.50211 0 85800 -410.50211 -410.50211 4.9949579e-05 -0.0002477087 0.00030431839 9.3239046e-05 -410.50211 0 85900 -410.50211 -410.50211 4.2657083e-08 2.7179113e-08 5.1239461e-08 4.9552676e-08 -410.50211 0 85956 -410.50211 -410.50211 -9.9624558e-09 -9.2879566e-09 -3.6630532e-10 -2.0233106e-08 -410.50211 0 Loop time of 0.390203 on 1 procs for 499 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.501962648 -410.502107107 -410.502107107 Force two-norm initial, final = 0.44986 2.90204e-11 Force max component initial, final = 0.320358 1.72977e-11 Final line search alpha, max atom move = 1 1.72977e-11 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33247 | 0.33247 | 0.33247 | 0.0 | 85.20 Neigh | 0.0082166 | 0.0082166 | 0.0082166 | 0.0 | 2.11 Comm | 0.012037 | 0.012037 | 0.012037 | 0.0 | 3.08 Output | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.02 Modify | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 0.13 Other | | 0.03688 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 85956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85956 -410.47547 -410.47547 124.65035 353.71559 -340.02381 360.25928 -410.47547 0 86000 -410.47616 -410.47616 7.9752643 -10.435448 26.446667 7.9145735 -410.47616 0 86100 -410.47621 -410.47621 6.5545695 -0.64964232 10.268031 10.04532 -410.47621 0 86200 -410.47621 -410.47621 -0.13379487 -0.47623477 -0.01059342 0.08544358 -410.47621 0 86300 -410.47621 -410.47621 -0.38041019 -0.37669437 -0.21934149 -0.5451947 -410.47621 0 86400 -410.47621 -410.47621 0.0011898609 0.0018642582 0.0032998074 -0.0015944829 -410.47621 0 86500 -410.47621 -410.47621 -5.6539854e-05 0.00015658085 -0.00048093888 0.00015473847 -410.47621 0 86600 -410.47621 -410.47621 -3.403786e-09 1.0709946e-07 2.2268042e-07 -3.3999123e-07 -410.47621 0 86665 -410.47621 -410.47621 -4.0508524e-08 -4.3192453e-08 -1.6958218e-08 -6.1374899e-08 -410.47621 0 Loop time of 0.573557 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 = -410.475465348 -410.47621223 -410.47621223 Force two-norm initial, final = 0.529587 6.66825e-11 Force max component initial, final = 0.307997 5.24665e-11 Final line search alpha, max atom move = 1 5.24665e-11 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4741 | 0.4741 | 0.4741 | 0.0 | 82.66 Neigh | 0.028101 | 0.028101 | 0.028101 | 0.0 | 4.90 Comm | 0.018141 | 0.018141 | 0.018141 | 0.0 | 3.16 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00060153 | 0.00060153 | 0.00060153 | 0.0 | 0.10 Other | | 0.05249 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 86665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86665 -410.42265 -410.42265 237.27283 299.44065 -292.54659 704.92444 -410.42265 0 86700 -410.42494 -410.42494 -20.002796 -18.452519 -31.261669 -10.294199 -410.42494 0 86800 -410.42509 -410.42509 -0.55629742 0.87382211 1.4122254 -3.9549398 -410.42509 0 86900 -410.42509 -410.42509 1.3231852 2.1631612 -0.26810179 2.0744961 -410.42509 0 87000 -410.42509 -410.42509 0.32791322 0.6234912 -0.0015796012 0.36182806 -410.42509 0 87100 -410.42509 -410.42509 -1.0346757 -0.57315456 -2.4942526 -0.03662001 -410.42509 0 87200 -410.42509 -410.42509 -0.020637587 -0.019320525 -0.017629892 -0.024962344 -410.42509 0 87300 -410.42509 -410.42509 -0.00019630763 0.00027312049 -0.0015131515 0.00065110813 -410.42509 0 87400 -410.42509 -410.42509 -6.9663218e-07 -4.330571e-05 3.5480727e-05 5.735086e-06 -410.42509 0 87500 -410.42509 -410.42509 -1.9453878e-08 -1.6660791e-08 -2.1732699e-08 -1.9968144e-08 -410.42509 0 87555 -410.42509 -410.42509 -7.5240623e-09 -1.180744e-08 -3.5560643e-09 -7.208682e-09 -410.42509 0 Loop time of 0.721042 on 1 procs for 890 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.422648881 -410.425094085 -410.425094085 Force two-norm initial, final = 0.726401 1.31843e-11 Force max component initial, final = 0.602724 1.00965e-11 Final line search alpha, max atom move = 1 1.00965e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5946 | 0.5946 | 0.5946 | 0.0 | 82.46 Neigh | 0.03995 | 0.03995 | 0.03995 | 0.0 | 5.54 Comm | 0.021954 | 0.021954 | 0.021954 | 0.0 | 3.04 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.03 Modify | 0.00079775 | 0.00079775 | 0.00079775 | 0.0 | 0.11 Other | | 0.06355 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 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 : 87555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87555 -410.34733 -410.34733 327.78901 216.63428 -231.92748 998.66023 -410.34733 0 87600 -410.35179 -410.35179 -134.06149 -160.85983 -113.43231 -127.89232 -410.35179 0 87700 -410.35205 -410.35205 3.2963188 1.0230692 -1.162705 10.028592 -410.35205 0 87800 -410.35206 -410.35206 -3.6800891 -4.1104264 -4.4357147 -2.4941261 -410.35206 0 87900 -410.35206 -410.35206 -0.56250827 -0.32866016 -0.48710774 -0.8717569 -410.35206 0 88000 -410.35206 -410.35206 0.0076452144 0.027905108 0.033388492 -0.038357956 -410.35206 0 88100 -410.35206 -410.35206 0.00012426924 -0.0031862761 0.00029769548 0.0032613883 -410.35206 0 88200 -410.35206 -410.35206 2.8343787e-05 0.00039399464 -0.00023371952 -7.5243755e-05 -410.35206 0 88300 -410.35206 -410.35206 1.8028488e-06 1.2106337e-05 6.0844636e-06 -1.2782254e-05 -410.35206 0 88386 -410.35206 -410.35206 3.5194744e-08 7.1019561e-08 -1.6209219e-08 5.0773891e-08 -410.35206 0 Loop time of 0.668984 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 = -410.347330625 -410.352064397 -410.352064397 Force two-norm initial, final = 0.937204 7.68405e-11 Force max component initial, final = 0.854041 6.07527e-11 Final line search alpha, max atom move = 1 6.07527e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54515 | 0.54515 | 0.54515 | 0.0 | 81.49 Neigh | 0.040237 | 0.040237 | 0.040237 | 0.0 | 6.01 Comm | 0.021229 | 0.021229 | 0.021229 | 0.0 | 3.17 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.11 Other | | 0.0615 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3604 ave 3604 max 3604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 102 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88386 -410.25611 -410.25611 380.27788 116.27651 -167.06255 1191.6197 -410.25611 0 88400 -410.26184 -410.26184 229.97944 328.59419 175.96924 185.3749 -410.26184 0 88500 -410.26278 -410.26278 -12.949113 -16.773299 -6.6961792 -15.377861 -410.26278 0 88600 -410.26279 -410.26279 0.15606483 0.024984497 1.0229792 -0.57976917 -410.26279 0 88700 -410.26279 -410.26279 0.28402238 0.035182246 -0.072222525 0.88910743 -410.26279 0 88800 -410.26279 -410.26279 0.0055203781 -0.044423963 0.037188387 0.02379671 -410.26279 0 88900 -410.26279 -410.26279 -1.5205482e-06 -1.1305086e-05 5.1553367e-05 -4.4809925e-05 -410.26279 0 89000 -410.26279 -410.26279 -6.3519717e-08 -6.2296434e-08 -6.9651971e-08 -5.8610748e-08 -410.26279 0 89100 -410.26279 -410.26279 -2.5841493e-10 2.0067632e-10 -2.3375653e-10 -7.4216459e-10 -410.26279 0 89108 -410.26279 -410.26279 -7.8230307e-10 -4.5684989e-10 -1.7178875e-09 -1.7217176e-10 -410.26279 0 Loop time of 0.587764 on 1 procs for 722 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 = -410.256108394 -410.262794692 -410.262794692 Force two-norm initial, final = 1.08763 3.06547e-12 Force max component initial, final = 1.01933 1.47014e-12 Final line search alpha, max atom move = 1 1.47014e-12 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48578 | 0.48578 | 0.48578 | 0.0 | 82.65 Neigh | 0.027202 | 0.027202 | 0.027202 | 0.0 | 4.63 Comm | 0.019184 | 0.019184 | 0.019184 | 0.0 | 3.26 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.03 Modify | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.11 Other | | 0.05481 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 89108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89108 -410.1556 -410.1556 403.09032 20.881254 -104.25415 1292.6439 -410.1556 0 89200 -410.16339 -410.16339 -9.7524488 -21.07375 -5.206681 -2.9769154 -410.16339 0 89300 -410.16345 -410.16345 -0.95962417 -1.1091608 -1.325396 -0.44431573 -410.16345 0 89400 -410.16345 -410.16345 -1.7710589 -3.7863541 -0.41834762 -1.1084749 -410.16345 0 89500 -410.16345 -410.16345 0.25339949 0.50815778 -0.96587394 1.2179146 -410.16345 0 89600 -410.16345 -410.16345 0.022458245 -0.010263628 -0.095940943 0.17357931 -410.16345 0 89700 -410.16345 -410.16345 -0.0025595262 0.0023851647 0.0033059841 -0.013369727 -410.16345 0 89800 -410.16345 -410.16345 1.9385941e-05 4.3549328e-06 -2.1385225e-05 7.5188117e-05 -410.16345 0 89900 -410.16345 -410.16345 -3.1757774e-09 4.4499723e-09 -2.8989562e-08 1.5012258e-08 -410.16345 0 90000 -410.16345 -410.16345 7.5905064e-09 4.9938958e-09 1.2688563e-08 5.0890599e-09 -410.16345 0 90058 -410.16345 -410.16345 -1.6620559e-09 -2.5021007e-09 -1.980924e-09 -5.0314297e-10 -410.16345 0 Loop time of 0.760839 on 1 procs for 950 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 = -410.155596073 -410.163449129 -410.163449129 Force two-norm initial, final = 1.17146 3.53129e-12 Force max component initial, final = 1.10608 2.1421e-12 Final line search alpha, max atom move = 1 2.1421e-12 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62351 | 0.62351 | 0.62351 | 0.0 | 81.95 Neigh | 0.044638 | 0.044638 | 0.044638 | 0.0 | 5.87 Comm | 0.024371 | 0.024371 | 0.024371 | 0.0 | 3.20 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00087595 | 0.00087595 | 0.00087595 | 0.0 | 0.12 Other | | 0.06727 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 98 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90058 -410.05189 -410.05189 420.29693 -41.580082 -45.624465 1348.0953 -410.05189 0 90100 -410.05998 -410.05998 -22.879262 -56.828222 -35.331052 23.521487 -410.05998 0 90200 -410.06026 -410.06026 47.71717 31.313993 53.599141 58.238377 -410.06026 0 90300 -410.06026 -410.06026 -0.14891659 0.15522973 0.46190258 -1.0638821 -410.06026 0 90400 -410.06026 -410.06026 0.042527283 -0.27130219 0.19876447 0.20011957 -410.06026 0 90500 -410.06026 -410.06026 -0.0012627281 -0.0018765428 -0.0012806061 -0.00063103549 -410.06026 0 90600 -410.06026 -410.06026 -0.0006983654 -0.0010106949 -0.00040232809 -0.00068207315 -410.06026 0 90700 -410.06026 -410.06026 -4.7924556e-07 -4.4282003e-07 -1.7929035e-07 -8.1562629e-07 -410.06026 0 90733 -410.06026 -410.06026 8.8698564e-08 2.7388662e-07 7.9675627e-08 -8.7466554e-08 -410.06026 0 Loop time of 0.565884 on 1 procs for 675 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.051885859 -410.060258627 -410.060258627 Force two-norm initial, final = 1.21969 3.27177e-10 Force max component initial, final = 1.1539 2.34566e-10 Final line search alpha, max atom move = 1 2.34566e-10 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46371 | 0.46371 | 0.46371 | 0.0 | 81.94 Neigh | 0.031593 | 0.031593 | 0.031593 | 0.0 | 5.58 Comm | 0.018245 | 0.018245 | 0.018245 | 0.0 | 3.22 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.13 Other | | 0.05149 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 90733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90733 -409.95104 -409.95104 437.02732 -65.220932 3.5945271 1372.7084 -409.95104 0 90800 -409.95925 -409.95925 -6.854885 -13.449427 -29.372761 22.257532 -409.95925 0 90900 -409.95936 -409.95936 -0.25123669 -2.645575 4.3322766 -2.4404117 -409.95936 0 91000 -409.95936 -409.95936 0.25071483 0.17619009 -0.20407131 0.78002571 -409.95936 0 91100 -409.95936 -409.95936 -0.045123757 -0.17042672 -0.11305681 0.14811225 -409.95936 0 91200 -409.95936 -409.95936 0.0060165219 0.0073853446 0.017359135 -0.006694914 -409.95936 0 91300 -409.95936 -409.95936 -5.635741e-05 7.0545184e-05 -6.5850574e-05 -0.00017376684 -409.95936 0 91400 -409.95936 -409.95936 -1.6069032e-05 -2.8248494e-05 -2.4288699e-05 4.3300962e-06 -409.95936 0 91500 -409.95936 -409.95936 -8.8404322e-07 -2.6133664e-07 -3.7104917e-07 -2.0197439e-06 -409.95936 0 91527 -409.95936 -409.95936 2.1113449e-08 3.3746252e-08 1.4835489e-09 2.8110547e-08 -409.95936 0 Loop time of 0.665367 on 1 procs for 794 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 = -409.951039946 -409.95936261 -409.95936261 Force two-norm initial, final = 1.23945 4.415e-11 Force max component initial, final = 1.17537 2.89117e-11 Final line search alpha, max atom move = 1 2.89117e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55507 | 0.55507 | 0.55507 | 0.0 | 83.42 Neigh | 0.021034 | 0.021034 | 0.021034 | 0.0 | 3.16 Comm | 0.020448 | 0.020448 | 0.020448 | 0.0 | 3.07 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.11 Other | | 0.06791 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3605 ave 3605 max 3605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91527 -409.85816 -409.85816 432.01457 -76.58251 32.205895 1340.4203 -409.85816 0 91600 -409.86567 -409.86567 1.5976598 13.73623 -1.8212307 -7.1220203 -409.86567 0 91700 -409.86574 -409.86574 -1.0448095 0.60669283 -2.0476469 -1.6934745 -409.86574 0 91800 -409.86574 -409.86574 -1.2707796 -1.1367942 -0.21909282 -2.4564518 -409.86574 0 91900 -409.86574 -409.86574 0.066512715 0.11246531 -0.0073610831 0.094433921 -409.86574 0 92000 -409.86574 -409.86574 0.081782356 0.062566094 0.15672529 0.026055685 -409.86574 0 92100 -409.86574 -409.86574 0.014963328 0.0070979104 0.031186195 0.0066058791 -409.86574 0 92200 -409.86574 -409.86574 0.00031797083 0.00034095116 0.0013150146 -0.00070205324 -409.86574 0 92300 -409.86574 -409.86574 3.7590445e-07 2.2321224e-06 -1.3784075e-06 2.7399845e-07 -409.86574 0 92400 -409.86574 -409.86574 -6.8283995e-08 1.7444864e-09 -7.0247216e-08 -1.3634926e-07 -409.86574 0 92404 -409.86574 -409.86574 6.3051431e-09 3.7720907e-09 1.3671778e-08 1.4715601e-09 -409.86574 0 Loop time of 0.953608 on 1 procs for 877 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.85815841 -409.865741773 -409.865741773 Force two-norm initial, final = 1.20797 2.47316e-11 Force max component initial, final = 1.14815 1.17145e-11 Final line search alpha, max atom move = 1 1.17145e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79044 | 0.79044 | 0.79044 | 0.0 | 82.89 Neigh | 0.068916 | 0.068916 | 0.068916 | 0.0 | 7.23 Comm | 0.021569 | 0.021569 | 0.021569 | 0.0 | 2.26 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.00081491 | 0.00081491 | 0.00081491 | 0.0 | 0.09 Other | | 0.0717 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3605 ave 3605 max 3605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 70 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92404 -409.77586 -409.77586 387.17895 -105.17738 35.022493 1231.6918 -409.77586 0 92500 -409.78206 -409.78206 -0.40624582 7.311509 -9.5114515 0.98120507 -409.78206 0 92600 -409.78207 -409.78207 -2.1871418 -1.6624461 -3.5428717 -1.3561075 -409.78207 0 92700 -409.78207 -409.78207 0.52174353 0.55276556 -0.75008222 1.7625472 -409.78207 0 92800 -409.78207 -409.78207 -0.039918496 0.047470613 0.098886381 -0.26611248 -409.78207 0 92900 -409.78207 -409.78207 0.018324906 0.028073476 0.025878459 0.0010227837 -409.78207 0 92910 -409.78207 -409.78207 0.010043363 0.0054255568 0.003917871 0.020786662 -409.78207 0 Loop time of 0.422804 on 1 procs for 506 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 = -409.775857379 -409.782073506 -409.782073506 Force two-norm initial, final = 1.1104 2.99209e-05 Force max component initial, final = 1.0554 1.78092e-05 Final line search alpha, max atom move = 1 1.78092e-05 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33911 | 0.33911 | 0.33911 | 0.0 | 80.20 Neigh | 0.032188 | 0.032188 | 0.032188 | 0.0 | 7.61 Comm | 0.013794 | 0.013794 | 0.013794 | 0.0 | 3.26 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.11 Other | | 0.03717 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92910 -409.70432 -409.70432 316.20417 -142.17475 23.460109 1067.3271 -409.70432 0 93000 -409.70893 -409.70893 4.8348524 6.6928004 5.0763678 2.735389 -409.70893 0 93100 -409.70894 -409.70894 -0.77043146 1.5611347 -1.1237086 -2.7487204 -409.70894 0 93200 -409.70894 -409.70894 -2.1929496 -2.8772554 -2.2483674 -1.453226 -409.70894 0 93300 -409.70894 -409.70894 -0.11211765 -0.071151357 0.16118195 -0.42638354 -409.70894 0 93400 -409.70894 -409.70894 -0.07859972 -0.15764456 -0.3182265 0.2400719 -409.70894 0 93500 -409.70894 -409.70894 -0.0052632818 -0.00035553354 0.0077328296 -0.023167142 -409.70894 0 93600 -409.70894 -409.70894 0.0017628259 0.00086181886 0.0021190527 0.0023076061 -409.70894 0 93689 -409.70894 -409.70894 8.7983885e-08 1.5985334e-08 1.0071811e-07 1.4724821e-07 -409.70894 0 Loop time of 0.627511 on 1 procs for 779 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.704315504 -409.708944959 -409.708944959 Force two-norm initial, final = 0.966377 2.11512e-09 Force max component initial, final = 0.914873 3.79679e-10 Final line search alpha, max atom move = 0.5 1.89839e-10 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52193 | 0.52193 | 0.52193 | 0.0 | 83.17 Neigh | 0.026905 | 0.026905 | 0.026905 | 0.0 | 4.29 Comm | 0.019726 | 0.019726 | 0.019726 | 0.0 | 3.14 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00071216 | 0.00071216 | 0.00071216 | 0.0 | 0.11 Other | | 0.05811 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 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 : 93689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93689 -409.64301 -409.64301 253.27766 -144.24656 14.871881 889.20766 -409.64301 0 93700 -409.64573 -409.64573 16.490648 -17.358193 20.142079 46.688058 -409.64573 0 93800 -409.64624 -409.64624 3.0109878 -2.49146 10.102622 1.4218017 -409.64624 0 93900 -409.64624 -409.64624 1.3530899 0.36697054 3.6485301 0.04376893 -409.64624 0 94000 -409.64624 -409.64624 0.70788948 1.3247434 1.2281374 -0.42921235 -409.64624 0 94100 -409.64624 -409.64624 0.13370455 0.14221629 0.082583774 0.17631357 -409.64624 0 94200 -409.64624 -409.64624 0.0013370047 0.00068352427 -0.00069194075 0.0040194304 -409.64624 0 94300 -409.64624 -409.64624 0.00089006234 0.00047721429 0.00092679864 0.0012661741 -409.64624 0 94400 -409.64624 -409.64624 -4.2072313e-05 -4.193081e-05 -4.2476977e-05 -4.1809154e-05 -409.64624 0 94500 -409.64624 -409.64624 -4.1235251e-08 -3.6677601e-08 -3.988304e-08 -4.7145114e-08 -409.64624 0 94553 -409.64624 -409.64624 -8.5241921e-09 -1.6757089e-09 -8.4752815e-09 -1.5421586e-08 -409.64624 0 Loop time of 0.675074 on 1 procs for 864 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.643009219 -409.646243213 -409.646243213 Force two-norm initial, final = 0.808495 1.58121e-11 Force max component initial, final = 0.762409 1.32212e-11 Final line search alpha, max atom move = 1 1.32212e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56093 | 0.56093 | 0.56093 | 0.0 | 83.09 Neigh | 0.029144 | 0.029144 | 0.029144 | 0.0 | 4.32 Comm | 0.021838 | 0.021838 | 0.021838 | 0.0 | 3.23 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.11 Other | | 0.06223 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15597 ave 15597 max 15597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15597 Ave neighs/atom = 134.457 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 : 94553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94553 -409.59202 -409.59202 211.42594 -97.291393 14.776372 716.79284 -409.59202 0 94600 -409.59411 -409.59411 21.10091 14.939399 4.8864897 43.476843 -409.59411 0 94700 -409.59416 -409.59416 -0.99177568 2.0278161 -1.5390979 -3.4640452 -409.59416 0 94800 -409.59416 -409.59416 -2.2955442 -3.6327897 -2.4125796 -0.84126321 -409.59416 0 94900 -409.59416 -409.59416 -0.12994623 -0.22228534 -0.035473423 -0.13207991 -409.59416 0 95000 -409.59416 -409.59416 5.4214693e-05 5.3672137e-05 4.8572263e-05 6.0399679e-05 -409.59416 0 95016 -409.59416 -409.59416 -4.9728528e-06 -3.8522015e-06 -6.7844364e-06 -4.2819204e-06 -409.59416 0 Loop time of 0.371757 on 1 procs for 463 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.592020576 -409.594156938 -409.594156938 Force two-norm initial, final = 0.650017 2.07184e-08 Force max component initial, final = 0.614721 5.81932e-09 Final line search alpha, max atom move = 1 5.81932e-09 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30211 | 0.30211 | 0.30211 | 0.0 | 81.27 Neigh | 0.022865 | 0.022865 | 0.022865 | 0.0 | 6.15 Comm | 0.012345 | 0.012345 | 0.012345 | 0.0 | 3.32 Output | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.02 Modify | 0.00040746 | 0.00040746 | 0.00040746 | 0.0 | 0.11 Other | | 0.03394 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 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 : 95016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95016 -409.55203 -409.55203 176.38097 -33.708763 16.455988 546.39567 -409.55203 0 95100 -409.55328 -409.55328 -8.0760753 -2.0403584 -10.077441 -12.110426 -409.55328 0 95200 -409.5533 -409.5533 -2.803644 -4.6618455 -0.08008967 -3.668997 -409.5533 0 95300 -409.55331 -409.55331 -0.16008017 -0.28035428 0.20264421 -0.40253043 -409.55331 0 95400 -409.55331 -409.55331 0.013709735 0.0021396835 0.041674061 -0.0026845379 -409.55331 0 95500 -409.55331 -409.55331 2.3475353e-05 -0.00064302699 0.00042082555 0.0002926275 -409.55331 0 95600 -409.55331 -409.55331 -0.00012078655 -8.3357845e-05 -0.00011797874 -0.00016102306 -409.55331 0 95700 -409.55331 -409.55331 4.4050128e-08 -1.3807954e-07 4.1900167e-07 -1.4877175e-07 -409.55331 0 95800 -409.55331 -409.55331 -1.0129089e-08 -9.1631029e-09 -3.3112472e-09 -1.7912918e-08 -409.55331 0 95900 -409.55331 -409.55331 3.3140793e-08 9.9336769e-09 6.2140535e-08 2.7348167e-08 -409.55331 0 95905 -409.55331 -409.55331 -1.0391643e-08 -6.6711527e-09 -1.8463526e-08 -6.0402489e-09 -409.55331 0 Loop time of 0.691554 on 1 procs for 889 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.552031776 -409.553307771 -409.553307771 Force two-norm initial, final = 0.492942 1.8026e-11 Force max component initial, final = 0.46868 1.58398e-11 Final line search alpha, max atom move = 1 1.58398e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57905 | 0.57905 | 0.57905 | 0.0 | 83.73 Neigh | 0.025524 | 0.025524 | 0.025524 | 0.0 | 3.69 Comm | 0.021716 | 0.021716 | 0.021716 | 0.0 | 3.14 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00084209 | 0.00084209 | 0.00084209 | 0.0 | 0.12 Other | | 0.06426 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3596 ave 3596 max 3596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15581 ave 15581 max 15581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15581 Ave neighs/atom = 134.319 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95905 -409.52398 -409.52398 129.92704 5.9163959 12.556509 371.30823 -409.52398 0 96000 -409.5246 -409.5246 10.449556 12.45696 9.7385598 9.1531477 -409.5246 0 96100 -409.5246 -409.5246 0.71589373 0.9080767 0.14869198 1.0909125 -409.5246 0 96200 -409.5246 -409.5246 0.54819183 1.1878116 -0.054079254 0.51084317 -409.5246 0 96300 -409.5246 -409.5246 0.070535306 0.43889934 -0.27154957 0.044256145 -409.5246 0 96400 -409.5246 -409.5246 0.0009793208 0.00021962009 -0.0072120951 0.0099304374 -409.5246 0 96435 -409.5246 -409.5246 -0.00027763391 -0.00066319859 0.00036127401 -0.00053097716 -409.5246 0 Loop time of 0.432206 on 1 procs for 530 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.523983717 -409.524597256 -409.524597256 Force two-norm initial, final = 0.335035 9.09341e-07 Force max component initial, final = 0.318549 5.69037e-07 Final line search alpha, max atom move = 1 5.69037e-07 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36276 | 0.36276 | 0.36276 | 0.0 | 83.93 Neigh | 0.013774 | 0.013774 | 0.013774 | 0.0 | 3.19 Comm | 0.013406 | 0.013406 | 0.013406 | 0.0 | 3.10 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.11 Other | | 0.04167 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3596 ave 3596 max 3596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 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 : 96435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96435 -409.50895 -409.50895 69.964867 14.790384 2.2607723 192.84344 -409.50895 0 96500 -409.50912 -409.50912 6.1091389 -0.022040983 4.138387 14.211071 -409.50912 0 96600 -409.50913 -409.50913 -0.22079305 -0.31882119 -0.20110862 -0.14244934 -409.50913 0 96685 -409.50913 -409.50913 0.098327613 0.099746371 0.07748735 0.11774912 -409.50913 0 Loop time of 0.202728 on 1 procs for 250 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 = -409.508948414 -409.509126238 -409.509126238 Force two-norm initial, final = 0.174939 0.00019087 Force max component initial, final = 0.165463 0.000101031 Final line search alpha, max atom move = 1 0.000101031 Iterations, force evaluations = 250 500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16768 | 0.16768 | 0.16768 | 0.0 | 82.71 Neigh | 0.0098562 | 0.0098562 | 0.0098562 | 0.0 | 4.86 Comm | 0.006357 | 0.006357 | 0.006357 | 0.0 | 3.14 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.02 Modify | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.12 Other | | 0.01856 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3596 ave 3596 max 3596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 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 : 96685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96685 -409.50776 -409.50776 6.4630429 13.576273 -11.481208 17.294064 -409.50776 0 96700 -409.50777 -409.50777 -2.6171895 -10.350957 3.3027185 -0.8033303 -409.50777 0 96800 -409.50777 -409.50777 -0.011398371 -0.0094768272 0.0053226222 -0.030040909 -409.50777 0 96900 -409.50777 -409.50777 0.00019844506 -0.0019937177 -0.00053513638 0.0031241893 -409.50777 0 97000 -409.50777 -409.50777 0.0020898592 0.0025595034 0.00032339492 0.0033866792 -409.50777 0 97100 -409.50777 -409.50777 1.1634115e-05 4.6299964e-06 5.9850807e-06 2.4287267e-05 -409.50777 0 97200 -409.50777 -409.50777 -5.3463673e-08 -1.3398219e-08 -3.3688036e-08 -1.1330476e-07 -409.50777 0 97289 -409.50777 -409.50777 -5.1300512e-09 -1.6114781e-08 -1.3235413e-09 2.0481686e-09 -409.50777 0 Loop time of 0.4722 on 1 procs for 604 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.507760626 -409.507771221 -409.507771221 Force two-norm initial, final = 0.0254347 1.46225e-11 Force max component initial, final = 0.0148396 1.38276e-11 Final line search alpha, max atom move = 1 1.38276e-11 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40811 | 0.40811 | 0.40811 | 0.0 | 86.43 Neigh | 0.0021265 | 0.0021265 | 0.0021265 | 0.0 | 0.45 Comm | 0.014395 | 0.014395 | 0.014395 | 0.0 | 3.05 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.12 Other | | 0.04691 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 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 : 97289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97289 -409.52039 -409.52039 -57.091298 9.1852983 -25.659023 -154.80017 -409.52039 0 97300 -409.52049 -409.52049 12.804444 -1.5406503 14.094076 25.859905 -409.52049 0 97400 -409.52051 -409.52051 -0.43341104 -0.18549315 -0.51972503 -0.59501493 -409.52051 0 97500 -409.52051 -409.52051 0.12939108 0.10534479 0.21833921 0.064489241 -409.52051 0 97600 -409.52051 -409.52051 0.0021607385 0.029879308 -0.00069217793 -0.022704915 -409.52051 0 97700 -409.52051 -409.52051 -0.0005880734 -0.00074409166 -0.00077950443 -0.00024062411 -409.52051 0 97800 -409.52051 -409.52051 -6.9622497e-08 8.8281251e-08 2.5630446e-09 -2.9971179e-07 -409.52051 0 97859 -409.52051 -409.52051 1.8583207e-09 -1.8937646e-09 -1.3139997e-09 8.7827263e-09 -409.52051 0 Loop time of 0.456986 on 1 procs for 570 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.520386116 -409.520507475 -409.520507475 Force two-norm initial, final = 0.14222 1.38118e-11 Force max component initial, final = 0.132831 7.53625e-12 Final line search alpha, max atom move = 1 7.53625e-12 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39524 | 0.39524 | 0.39524 | 0.0 | 86.49 Neigh | 0.0066736 | 0.0066736 | 0.0066736 | 0.0 | 1.46 Comm | 0.013515 | 0.013515 | 0.013515 | 0.0 | 2.96 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.11 Other | | 0.04095 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3596 ave 3596 max 3596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97859 -409.54589 -409.54589 -118.56015 6.9388023 -36.931585 -325.68767 -409.54589 0 97900 -409.54637 -409.54637 4.7336729 -2.8560667 -9.7441743 26.80126 -409.54637 0 98000 -409.54639 -409.54639 -0.030072736 -0.17219635 -0.95597986 1.037958 -409.54639 0 98100 -409.54639 -409.54639 0.15392291 0.31317289 0.38029726 -0.23170144 -409.54639 0 98200 -409.54639 -409.54639 -0.0014117752 -0.0013632814 -0.00093535374 -0.0019366904 -409.54639 0 98300 -409.54639 -409.54639 2.5839016e-07 3.1031483e-07 1.5248633e-07 3.1236933e-07 -409.54639 0 98373 -409.54639 -409.54639 -4.8237429e-08 -5.5498164e-08 2.0752909e-08 -1.0996703e-07 -409.54639 0 Loop time of 0.454514 on 1 procs for 514 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 = -409.54588892 -409.546389737 -409.546389737 Force two-norm initial, final = 0.295538 1.16974e-10 Force max component initial, final = 0.27945 9.43549e-11 Final line search alpha, max atom move = 1 9.43549e-11 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38119 | 0.38119 | 0.38119 | 0.0 | 83.87 Neigh | 0.02056 | 0.02056 | 0.02056 | 0.0 | 4.52 Comm | 0.013383 | 0.013383 | 0.013383 | 0.0 | 2.94 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.02 Modify | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 0.11 Other | | 0.03879 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 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 : 98373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98373 -409.58321 -409.58321 -169.38891 29.833317 -41.733161 -496.26689 -409.58321 0 98400 -409.58427 -409.58427 -6.8284683 -24.323107 -7.3864965 11.224199 -409.58427 0 98500 -409.58434 -409.58434 1.1385577 4.465418 4.0760662 -5.1258112 -409.58434 0 98600 -409.58434 -409.58434 0.56258592 0.42146943 0.70742643 0.5588619 -409.58434 0 98700 -409.58434 -409.58434 0.27364119 0.77495699 -0.1003949 0.14636149 -409.58434 0 98800 -409.58434 -409.58434 -0.20002368 -0.49180443 -0.15843939 0.050172783 -409.58434 0 98900 -409.58434 -409.58434 -0.0052726055 -0.0033917155 -0.026759233 0.014333132 -409.58434 0 99000 -409.58434 -409.58434 -8.3863095e-05 -2.6669882e-06 3.6791462e-05 -0.00028571376 -409.58434 0 99027 -409.58434 -409.58434 0.00012196264 0.00071091679 -4.1809686e-05 -0.00030321918 -409.58434 0 Loop time of 0.477907 on 1 procs for 654 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.583213765 -409.584341104 -409.584341104 Force two-norm initial, final = 0.448459 1.37529e-06 Force max component initial, final = 0.425763 6.09788e-07 Final line search alpha, max atom move = 1 6.09788e-07 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40188 | 0.40188 | 0.40188 | 0.0 | 84.09 Neigh | 0.016611 | 0.016611 | 0.016611 | 0.0 | 3.48 Comm | 0.015358 | 0.015358 | 0.015358 | 0.0 | 3.21 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.11 Other | | 0.0434 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 99027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99027 -409.63181 -409.63181 -209.8597 78.633146 -38.92062 -669.29164 -409.63181 0 99100 -409.63376 -409.63376 -13.981709 8.8583989 -39.29952 -11.504004 -409.63376 0 99200 -409.63379 -409.63379 4.8719916 -1.0567406 8.4612278 7.2114876 -409.63379 0 99300 -409.6338 -409.6338 -0.067013245 -0.086463364 -0.064619405 -0.049956966 -409.6338 0 99400 -409.6338 -409.6338 0.002337092 0.0016928485 0.0033498519 0.0019685756 -409.6338 0 99500 -409.6338 -409.6338 -2.7422548e-06 -3.5024237e-06 -1.6581049e-06 -3.0662359e-06 -409.6338 0 99567 -409.6338 -409.6338 1.1419428e-08 9.0503592e-09 1.059585e-08 1.4612074e-08 -409.6338 0 Loop time of 0.441483 on 1 procs for 540 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 = -409.631806258 -409.633802008 -409.633802008 Force two-norm initial, final = 0.604734 2.05412e-11 Force max component initial, final = 0.574111 1.25348e-11 Final line search alpha, max atom move = 1 1.25348e-11 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35104 | 0.35104 | 0.35104 | 0.0 | 79.51 Neigh | 0.035393 | 0.035393 | 0.035393 | 0.0 | 8.02 Comm | 0.014775 | 0.014775 | 0.014775 | 0.0 | 3.35 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.11 Other | | 0.03969 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 99567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99567 -409.69166 -409.69166 -252.39226 120.63538 -33.557218 -844.25495 -409.69166 0 99600 -409.69458 -409.69458 -49.580542 -34.323684 -36.594449 -77.823492 -409.69458 0 99700 -409.69478 -409.69478 -2.0833229 -3.9334861 -2.2434144 -0.073068148 -409.69478 0 99800 -409.69479 -409.69479 -0.029502767 0.049214923 -0.055203504 -0.082519721 -409.69479 0 99900 -409.69479 -409.69479 0.0048078831 0.0212478 0.0012798006 -0.0081039518 -409.69479 0 100000 -409.69479 -409.69479 -4.4799573e-06 -5.5954249e-06 -3.2376956e-06 -4.6067513e-06 -409.69479 0 100100 -409.69479 -409.69479 -6.4959068e-09 -4.5662232e-08 3.7233961e-08 -1.1059449e-08 -409.69479 0 100114 -409.69479 -409.69479 7.2768396e-09 6.7452471e-09 1.2925016e-09 1.379277e-08 -409.69479 0 Loop time of 0.420327 on 1 procs for 547 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.691659779 -409.694788015 -409.694788015 Force two-norm initial, final = 0.762729 1.94677e-11 Force max component initial, final = 0.72404 1.183e-11 Final line search alpha, max atom move = 1 1.183e-11 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33814 | 0.33814 | 0.33814 | 0.0 | 80.45 Neigh | 0.030535 | 0.030535 | 0.030535 | 0.0 | 7.26 Comm | 0.013904 | 0.013904 | 0.013904 | 0.0 | 3.31 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.03 Modify | 0.00044537 | 0.00044537 | 0.00044537 | 0.0 | 0.11 Other | | 0.0372 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 100114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100114 -409.76323 -409.76323 -307.18364 123.52284 -33.665241 -1011.4085 -409.76323 0 100200 -409.76768 -409.76768 -39.227301 -30.536304 -36.440581 -50.705019 -409.76768 0 100300 -409.76774 -409.76774 -1.8020283 -5.1565825 -0.55996141 0.31045914 -409.76774 0 100400 -409.76774 -409.76774 -2.1068225 -5.9983719 -1.4727342 1.1506386 -409.76774 0 100500 -409.76774 -409.76774 -0.20057451 -0.28742647 -0.1857404 -0.12855666 -409.76774 0 100600 -409.76774 -409.76774 -0.0043538274 0.032982062 -0.023664297 -0.022379247 -409.76774 0 100700 -409.76774 -409.76774 -0.00041990364 -0.00079532389 -0.00071682708 0.00025244005 -409.76774 0 100800 -409.76774 -409.76774 3.0442911e-07 -3.7841054e-06 2.4029475e-06 2.2944452e-06 -409.76774 0 100900 -409.76774 -409.76774 7.4984524e-09 -8.7812157e-08 -7.3083504e-08 1.8339102e-07 -409.76774 0 100957 -409.76774 -409.76774 2.3717844e-08 5.6423055e-08 7.8894696e-09 6.8410087e-09 -409.76774 0 Loop time of 0.691304 on 1 procs for 843 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 = -409.76322946 -409.767738071 -409.767738071 Force two-norm initial, final = 0.910538 5.24134e-11 Force max component initial, final = 0.86717 4.83538e-11 Final line search alpha, max atom move = 1 4.83538e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55089 | 0.55089 | 0.55089 | 0.0 | 79.69 Neigh | 0.052756 | 0.052756 | 0.052756 | 0.0 | 7.63 Comm | 0.023103 | 0.023103 | 0.023103 | 0.0 | 3.34 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.11 Other | | 0.06363 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 126 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100957 -409.84714 -409.84714 -368.09289 89.601953 -39.496562 -1154.384 -409.84714 0 101000 -409.85287 -409.85287 19.196279 11.510461 36.836771 9.2416047 -409.85287 0 101100 -409.85314 -409.85314 -0.0074241736 -0.094312961 -0.13298665 0.20502709 -409.85314 0 101200 -409.85314 -409.85314 0.42357217 0.20777854 -0.03188891 1.0948269 -409.85314 0 101300 -409.85314 -409.85314 -0.47942753 -0.64725971 -0.55649777 -0.2345251 -409.85314 0 101400 -409.85314 -409.85314 -0.10588897 0.025837933 0.27540244 -0.61890729 -409.85314 0 101500 -409.85314 -409.85314 -0.0094536789 -0.0032032226 -0.0082431028 -0.016914711 -409.85314 0 101600 -409.85314 -409.85314 -0.00086738902 -0.00079991064 -0.0022320605 0.0004298041 -409.85314 0 101700 -409.85314 -409.85314 -6.3815998e-08 -5.9362267e-08 -2.0486895e-07 7.2783226e-08 -409.85314 0 101728 -409.85314 -409.85314 4.4862872e-08 5.0855725e-08 3.6547993e-08 4.7184898e-08 -409.85314 0 Loop time of 0.605563 on 1 procs for 771 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.847137252 -409.853137432 -409.853137432 Force two-norm initial, final = 1.03574 4.61895e-10 Force max component initial, final = 0.989449 8.20768e-11 Final line search alpha, max atom move = 0.5 4.10384e-11 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4964 | 0.4964 | 0.4964 | 0.0 | 81.97 Neigh | 0.031283 | 0.031283 | 0.031283 | 0.0 | 5.17 Comm | 0.019896 | 0.019896 | 0.019896 | 0.0 | 3.29 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.03 Modify | 0.00070167 | 0.00070167 | 0.00070167 | 0.0 | 0.12 Other | | 0.05712 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3613 ave 3613 max 3613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 101728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101728 -409.94337 -409.94337 -413.53005 53.139396 -38.650238 -1255.0793 -409.94337 0 101800 -409.95053 -409.95053 -0.23221961 -10.210493 -0.19389569 9.7077303 -409.95053 0 101900 -409.95068 -409.95068 -1.6449807 -3.0642284 -2.7265172 0.85580343 -409.95068 0 102000 -409.95069 -409.95069 0.538691 -1.5565858 3.8165486 -0.64388981 -409.95069 0 102100 -409.95069 -409.95069 0.035423434 0.03382955 0.11702499 -0.044584242 -409.95069 0 102200 -409.95069 -409.95069 0.00046840127 0.00017706081 0.001779343 -0.0005512 -409.95069 0 102300 -409.95069 -409.95069 5.8679142e-05 5.8233668e-06 -0.00022193056 0.00039214462 -409.95069 0 102400 -409.95069 -409.95069 1.9604633e-05 2.2308118e-05 3.5116111e-05 1.38967e-06 -409.95069 0 102500 -409.95069 -409.95069 -1.0644204e-08 5.5550806e-10 -3.1317896e-08 -1.1702232e-09 -409.95069 0 102535 -409.95069 -409.95069 -7.1149313e-09 1.1565273e-08 4.2769065e-08 -7.5679132e-08 -409.95069 0 Loop time of 0.657259 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 = -409.943371686 -409.95068574 -409.95068574 Force two-norm initial, final = 1.12559 7.62687e-11 Force max component initial, final = 1.07537 6.48527e-11 Final line search alpha, max atom move = 1 6.48527e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52849 | 0.52849 | 0.52849 | 0.0 | 80.41 Neigh | 0.045042 | 0.045042 | 0.045042 | 0.0 | 6.85 Comm | 0.021812 | 0.021812 | 0.021812 | 0.0 | 3.32 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.00075126 | 0.00075126 | 0.00075126 | 0.0 | 0.11 Other | | 0.061 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 112 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102535 -410.05007 -410.05007 -426.91644 34.199451 -16.58487 -1298.3639 -410.05007 0 102600 -410.05808 -410.05808 -80.464957 -37.260598 -99.70007 -104.4342 -410.05808 0 102700 -410.05818 -410.05818 2.0624916 1.4710421 2.500495 2.2159377 -410.05818 0 102800 -410.05818 -410.05818 0.17373149 -0.025066428 0.38347259 0.16278832 -410.05818 0 102900 -410.05818 -410.05818 -0.00025141146 -0.002090516 0.0032456009 -0.0019093193 -410.05818 0 103000 -410.05818 -410.05818 -0.00030400381 -0.00025063097 -0.00031880461 -0.00034257586 -410.05818 0 103100 -410.05818 -410.05818 -1.1842486e-06 3.1683039e-07 -2.6050192e-06 -1.2645571e-06 -410.05818 0 103131 -410.05818 -410.05818 4.5840428e-09 5.2924825e-08 -6.5014761e-08 2.5842064e-08 -410.05818 0 Loop time of 0.511061 on 1 procs for 596 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 = -410.050068026 -410.058184586 -410.058184586 Force two-norm initial, final = 1.16599 7.83512e-11 Force max component initial, final = 1.11202 5.56626e-11 Final line search alpha, max atom move = 1 5.56626e-11 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42229 | 0.42229 | 0.42229 | 0.0 | 82.63 Neigh | 0.028494 | 0.028494 | 0.028494 | 0.0 | 5.58 Comm | 0.015588 | 0.015588 | 0.015588 | 0.0 | 3.05 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.11 Other | | 0.04401 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 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 : 103131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103131 -410.16277 -410.16277 -407.60163 23.307299 29.045201 -1275.1574 -410.16277 0 103200 -410.17082 -410.17082 -5.2044092 -4.9301841 -12.09784 1.4147967 -410.17082 0 103300 -410.17093 -410.17093 5.1369622 9.0888987 0.29191867 6.0300693 -410.17093 0 103400 -410.17094 -410.17094 -1.7413587 -1.8628448 0.74366053 -4.1048918 -410.17094 0 103500 -410.17094 -410.17094 -0.00016242515 -0.0084002194 0.019752001 -0.011839057 -410.17094 0 103600 -410.17094 -410.17094 -0.00070831699 -0.0012568293 -0.00012460717 -0.00074351444 -410.17094 0 103700 -410.17094 -410.17094 -7.0421835e-08 5.5895818e-07 -9.5874728e-07 1.8852359e-07 -410.17094 0 103720 -410.17094 -410.17094 1.1230404e-07 8.6041997e-08 1.1130113e-07 1.3956898e-07 -410.17094 0 Loop time of 1.05135 on 1 procs for 589 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.162765196 -410.170937662 -410.170937662 Force two-norm initial, final = 1.14833 1.76232e-10 Force max component initial, final = 1.09172 1.19517e-10 Final line search alpha, max atom move = 1 1.19517e-10 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84478 | 0.84478 | 0.84478 | 0.0 | 80.35 Neigh | 0.085055 | 0.085055 | 0.085055 | 0.0 | 8.09 Comm | 0.034214 | 0.034214 | 0.034214 | 0.0 | 3.25 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 0.06 Other | | 0.0865 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103720 -410.27468 -410.27468 -364.4463 -0.56289691 90.063563 -1182.8396 -410.27468 0 103800 -410.28198 -410.28198 13.705826 -22.053556 27.627792 35.543242 -410.28198 0 103900 -410.28207 -410.28207 -7.3731429 5.5010005 -15.81288 -11.807549 -410.28207 0 104000 -410.28208 -410.28208 -0.13019337 -2.0348425 1.9857165 -0.34145414 -410.28208 0 104100 -410.28208 -410.28208 0.25515165 0.098932765 -0.33269544 0.99921763 -410.28208 0 104200 -410.28208 -410.28208 0.12852741 0.21101281 0.12399305 0.050576356 -410.28208 0 104300 -410.28208 -410.28208 0.00057841223 0.0006203247 -0.00016439825 0.0012793102 -410.28208 0 104400 -410.28208 -410.28208 0.0031272092 0.0026991444 0.0038382312 0.0028442521 -410.28208 0 104500 -410.28208 -410.28208 -7.3871936e-09 -5.2283697e-08 4.7392205e-08 -1.7270089e-08 -410.28208 0 104542 -410.28208 -410.28208 3.1060816e-08 4.0273025e-08 4.6753182e-08 6.1562416e-09 -410.28208 0 Loop time of 0.844055 on 1 procs for 822 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.274675518 -410.282076442 -410.282076442 Force two-norm initial, final = 1.07114 5.36064e-11 Force max component initial, final = 1.01232 3.99985e-11 Final line search alpha, max atom move = 1 3.99985e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65668 | 0.65668 | 0.65668 | 0.0 | 77.80 Neigh | 0.092125 | 0.092125 | 0.092125 | 0.0 | 10.91 Comm | 0.025316 | 0.025316 | 0.025316 | 0.0 | 3.00 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00082111 | 0.00082111 | 0.00082111 | 0.0 | 0.10 Other | | 0.06896 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 Neighbor list builds = 132 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 : 104542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104542 -410.37763 -410.37763 -305.78766 -48.46495 156.92321 -1025.8212 -410.37763 0 104600 -410.38334 -410.38334 43.725787 14.405122 89.041922 27.730316 -410.38334 0 104700 -410.38352 -410.38352 0.94139491 0.85887901 1.1786426 0.78666314 -410.38352 0 104800 -410.38352 -410.38352 0.37670469 0.43003019 0.26553557 0.43454832 -410.38352 0 104900 -410.38352 -410.38352 0.0024022472 -0.0076409739 -0.0052029278 0.020050643 -410.38352 0 104972 -410.38352 -410.38352 -1.6299603e-06 -1.1530368e-05 8.7783791e-06 -2.1378925e-06 -410.38352 0 Loop time of 0.400345 on 1 procs for 430 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.37762874 -410.383522483 -410.383522483 Force two-norm initial, final = 0.940554 2.1322e-08 Force max component initial, final = 0.877673 9.86152e-09 Final line search alpha, max atom move = 0.5 4.93076e-09 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31101 | 0.31101 | 0.31101 | 0.0 | 77.69 Neigh | 0.037151 | 0.037151 | 0.037151 | 0.0 | 9.28 Comm | 0.013921 | 0.013921 | 0.013921 | 0.0 | 3.48 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.11 Other | | 0.03773 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 104972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104972 -410.46338 -410.46338 -236.84336 -118.26046 221.68861 -813.95823 -410.46338 0 105000 -410.4671 -410.4671 65.763768 48.385622 94.962766 53.942916 -410.4671 0 105100 -410.46731 -410.46731 2.030277 1.4627654 3.8586328 0.76943294 -410.46731 0 105200 -410.46732 -410.46732 -0.30648197 -0.26950831 -2.5125312 1.8625936 -410.46732 0 105300 -410.46732 -410.46732 0.59995637 1.6081586 0.58086558 -0.38915508 -410.46732 0 105400 -410.46732 -410.46732 -0.002904147 -0.012425743 -0.011169622 0.014882924 -410.46732 0 105500 -410.46732 -410.46732 -1.4672755e-06 -1.8721077e-06 -1.0325611e-06 -1.4971576e-06 -410.46732 0 105600 -410.46732 -410.46732 1.0503113e-08 -5.2370244e-09 1.8409358e-08 1.8337005e-08 -410.46732 0 105601 -410.46732 -410.46732 -1.424377e-09 2.194219e-08 -1.1458169e-08 -1.4757151e-08 -410.46732 0 Loop time of 0.536665 on 1 procs for 629 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.463383579 -410.467322927 -410.467322927 Force two-norm initial, final = 0.771331 3.21808e-11 Force max component initial, final = 0.696239 1.87648e-11 Final line search alpha, max atom move = 1 1.87648e-11 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4356 | 0.4356 | 0.4356 | 0.0 | 81.17 Neigh | 0.030705 | 0.030705 | 0.030705 | 0.0 | 5.72 Comm | 0.017674 | 0.017674 | 0.017674 | 0.0 | 3.29 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.03 Modify | 0.00061703 | 0.00061703 | 0.00061703 | 0.0 | 0.11 Other | | 0.05194 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 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 : 105601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105601 -410.5252 -410.5252 -161.27462 -199.49513 278.31013 -562.63888 -410.5252 0 105700 -410.52722 -410.52722 -1.2327496 -1.023323 4.8538089 -7.5287348 -410.52722 0 105800 -410.52722 -410.52722 -2.5568675 -2.7520104 -2.0507136 -2.8678785 -410.52722 0 105900 -410.52722 -410.52722 0.062920753 0.059424583 -0.066467432 0.19580511 -410.52722 0 106000 -410.52722 -410.52722 0.0074952732 0.0082954054 0.0096700529 0.0045203612 -410.52722 0 106100 -410.52722 -410.52722 4.2117487e-07 5.0551007e-06 -2.0606697e-06 -1.7309064e-06 -410.52722 0 106200 -410.52722 -410.52722 2.5324276e-08 1.7652885e-08 2.804719e-08 3.0272754e-08 -410.52722 0 106296 -410.52722 -410.52722 -7.4039383e-09 -3.9934915e-09 3.8624738e-09 -2.2080797e-08 -410.52722 0 Loop time of 0.684935 on 1 procs for 695 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 = -410.525199112 -410.527219606 -410.527219606 Force two-norm initial, final = 0.591794 2.03231e-11 Force max component initial, final = 0.48118 1.88872e-11 Final line search alpha, max atom move = 1 1.88872e-11 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58566 | 0.58566 | 0.58566 | 0.0 | 85.51 Neigh | 0.01725 | 0.01725 | 0.01725 | 0.0 | 2.52 Comm | 0.019279 | 0.019279 | 0.019279 | 0.0 | 2.81 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.11 Other | | 0.06189 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 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 : 106296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106296 -410.55949 -410.55949 -83.791479 -277.79224 323.06762 -296.64981 -410.55949 0 106300 -410.55997 -410.55997 157.87911 112.32838 176.79016 184.5188 -410.55997 0 106400 -410.56014 -410.56014 -8.8889922 -5.8709873 -4.1433837 -16.652606 -410.56014 0 106500 -410.56015 -410.56015 -1.982749 -2.5356075 -4.4675489 1.0549094 -410.56015 0 106600 -410.56015 -410.56015 -1.8293819 -1.2059655 -4.0665874 -0.21559262 -410.56015 0 106700 -410.56015 -410.56015 -0.05010867 -0.061909794 0.15775253 -0.24616875 -410.56015 0 106800 -410.56015 -410.56015 0.0019449623 -0.00037799217 0.0024565113 0.0037563678 -410.56015 0 106900 -410.56015 -410.56015 -4.5197379e-05 -4.4990728e-05 -5.6673504e-05 -3.3927906e-05 -410.56015 0 107000 -410.56015 -410.56015 -4.5844761e-09 5.2593105e-07 -2.9455222e-07 -2.4513226e-07 -410.56015 0 107066 -410.56015 -410.56015 -1.6346693e-09 -1.0968721e-09 2.450667e-09 -6.2578029e-09 -410.56015 0 Loop time of 0.685332 on 1 procs for 770 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.55948805 -410.560151428 -410.560151428 Force two-norm initial, final = 0.455333 1.44277e-11 Force max component initial, final = 0.27626 5.35166e-12 Final line search alpha, max atom move = 1 5.35166e-12 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56718 | 0.56718 | 0.56718 | 0.0 | 82.76 Neigh | 0.025976 | 0.025976 | 0.025976 | 0.0 | 3.79 Comm | 0.022401 | 0.022401 | 0.022401 | 0.0 | 3.27 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.03 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.12 Other | | 0.06878 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 107066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107066 -410.56688 -410.56688 -13.383561 -341.08685 351.97566 -51.039491 -410.56688 0 107100 -410.56701 -410.56701 -2.9713058 -1.2622648 -4.0610086 -3.590644 -410.56701 0 107200 -410.56701 -410.56701 -0.82670716 0.80339057 -1.3962387 -1.8872733 -410.56701 0 107300 -410.56701 -410.56701 -0.16448949 -0.20920557 -0.2426137 -0.041649206 -410.56701 0 107400 -410.56701 -410.56701 -0.1075143 -0.14716099 -0.11488024 -0.060501665 -410.56701 0 107500 -410.56701 -410.56701 -0.0016086507 -0.0010130643 -0.0051313583 0.0013184705 -410.56701 0 107527 -410.56701 -410.56701 -0.00086792435 0.00056989245 -0.0017744476 -0.0013992179 -410.56701 0 Loop time of 0.388261 on 1 procs for 461 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.566882832 -410.567011447 -410.567011447 Force two-norm initial, final = 0.422275 2.01509e-06 Force max component initial, final = 0.300962 1.51679e-06 Final line search alpha, max atom move = 1 1.51679e-06 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3324 | 0.3324 | 0.3324 | 0.0 | 85.61 Neigh | 0.0030897 | 0.0030897 | 0.0030897 | 0.0 | 0.80 Comm | 0.012209 | 0.012209 | 0.012209 | 0.0 | 3.14 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.03 Modify | 0.00047827 | 0.00047827 | 0.00047827 | 0.0 | 0.12 Other | | 0.03998 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 107527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107527 -410.54797 -410.54797 47.51623 5.7111789 -32.936886 169.7744 -410.54797 0 107600 -410.54815 -410.54815 -1.8996283 -4.3680751 2.1438755 -3.4746854 -410.54815 0 107700 -410.54816 -410.54816 -1.7774994 -3.3662708 -0.77556826 -1.190659 -410.54816 0 107800 -410.54816 -410.54816 -0.087697143 -0.017986939 -0.069172752 -0.17593174 -410.54816 0 107900 -410.54816 -410.54816 0.0098079871 -0.10658455 0.045463333 0.090545179 -410.54816 0 108000 -410.54816 -410.54816 2.3295616e-05 2.086421e-05 2.865274e-05 2.0369897e-05 -410.54816 0 108100 -410.54816 -410.54816 -9.7532737e-08 -8.3381267e-08 -9.9773834e-08 -1.0944311e-07 -410.54816 0 108123 -410.54816 -410.54816 -8.5631555e-09 -2.3139982e-08 -1.1179739e-08 8.6302546e-09 -410.54816 0 Loop time of 0.888365 on 1 procs for 596 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 = -410.547966943 -410.548155791 -410.548155791 Force two-norm initial, final = 0.158866 6.95158e-11 Force max component initial, final = 0.145167 1.97868e-11 Final line search alpha, max atom move = 1 1.97868e-11 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77192 | 0.77192 | 0.77192 | 0.0 | 86.89 Neigh | 0.015331 | 0.015331 | 0.015331 | 0.0 | 1.73 Comm | 0.015883 | 0.015883 | 0.015883 | 0.0 | 1.79 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 0.07 Other | | 0.0845 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 108123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108123 -410.52919 -410.52919 55.583677 -373.53559 348.91897 191.36765 -410.52919 0 108200 -410.5295 -410.5295 0.19523817 1.0088197 1.0527759 -1.475881 -410.5295 0 108300 -410.5295 -410.5295 -0.13221907 -0.66008154 -0.18036573 0.44379007 -410.5295 0 108400 -410.5295 -410.5295 -0.36456996 -0.36024865 -0.32187741 -0.4115838 -410.5295 0 108500 -410.5295 -410.5295 0.031348056 0.072063275 -0.021861927 0.043842819 -410.5295 0 108569 -410.5295 -410.5295 5.1297413e-05 -0.00099181631 0.00010157607 0.0010441325 -410.5295 0 Loop time of 0.50938 on 1 procs for 446 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 = -410.529187523 -410.529500022 -410.529500022 Force two-norm initial, final = 0.470809 1.28821e-06 Force max component initial, final = 0.319404 8.92769e-07 Final line search alpha, max atom move = 1 8.92769e-07 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43604 | 0.43604 | 0.43604 | 0.0 | 85.60 Neigh | 0.0089121 | 0.0089121 | 0.0089121 | 0.0 | 1.75 Comm | 0.019825 | 0.019825 | 0.019825 | 0.0 | 3.89 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00040936 | 0.00040936 | 0.00040936 | 0.0 | 0.08 Other | | 0.04412 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 108569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108569 -410.49539 -410.49539 90.19653 -383.04062 337.47701 316.15321 -410.49539 0 108600 -410.49605 -410.49605 7.5915091 15.482743 1.3621258 5.9296587 -410.49605 0 108700 -410.49608 -410.49608 0.046250805 -0.073151447 0.059993108 0.15191075 -410.49608 0 108800 -410.49608 -410.49608 0.12571191 0.17901199 0.35383976 -0.155716 -410.49608 0 108900 -410.49608 -410.49608 0.11364213 0.13761369 0.33945168 -0.136139 -410.49608 0 109000 -410.49608 -410.49608 0.008584382 -0.03720705 0.034350783 0.028609413 -410.49608 0 109100 -410.49608 -410.49608 0.00010734461 9.0057837e-05 0.00011154969 0.0001204263 -410.49608 0 109200 -410.49608 -410.49608 2.8111114e-07 3.2700744e-07 2.684405e-06 -2.168079e-06 -410.49608 0 109300 -410.49608 -410.49608 4.1651854e-08 -1.6450518e-07 -4.0146516e-07 6.9092591e-07 -410.49608 0 109353 -410.49608 -410.49608 -1.7030539e-09 -2.5462112e-09 -2.4447532e-09 -1.1819727e-10 -410.49608 0 Loop time of 0.961007 on 1 procs for 784 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.495388456 -410.496076564 -410.496076564 Force two-norm initial, final = 0.523957 4.79275e-12 Force max component initial, final = 0.327545 2.17817e-12 Final line search alpha, max atom move = 1 2.17817e-12 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80051 | 0.80051 | 0.80051 | 0.0 | 83.30 Neigh | 0.0073512 | 0.0073512 | 0.0073512 | 0.0 | 0.76 Comm | 0.019276 | 0.019276 | 0.019276 | 0.0 | 2.01 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.08 Other | | 0.133 | | | 13.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 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 : 109353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109353 -410.4537 -410.4537 113.9331 -352.59259 308.38205 386.00985 -410.4537 0 109400 -410.45463 -410.45463 7.6893368 7.9947942 7.7772363 7.29598 -410.45463 0 109500 -410.45465 -410.45465 0.61725228 0.82707902 0.6130634 0.41161442 -410.45465 0 109600 -410.45465 -410.45465 -0.21722517 0.23353385 -0.015215017 -0.86999435 -410.45465 0 109700 -410.45465 -410.45465 0.0012154653 0.038069119 -0.039529139 0.0051064158 -410.45465 0 109800 -410.45465 -410.45465 4.5817387e-05 0.00046468283 0.00045909184 -0.0007863225 -410.45465 0 109900 -410.45465 -410.45465 2.8097336e-06 2.7425845e-06 2.6841598e-06 3.0024565e-06 -410.45465 0 110000 -410.45465 -410.45465 -1.537716e-09 -5.760061e-09 3.2008141e-07 -3.189345e-07 -410.45465 0 110035 -410.45465 -410.45465 -1.5664307e-07 -5.4410628e-08 -3.4294069e-07 -7.25779e-08 -410.45465 0 Loop time of 0.630059 on 1 procs for 682 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.453703611 -410.454648879 -410.454648879 Force two-norm initial, final = 0.534298 3.03669e-10 Force max component initial, final = 0.330104 2.9324e-10 Final line search alpha, max atom move = 1 2.9324e-10 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52406 | 0.52406 | 0.52406 | 0.0 | 83.18 Neigh | 0.0095913 | 0.0095913 | 0.0095913 | 0.0 | 1.52 Comm | 0.016546 | 0.016546 | 0.016546 | 0.0 | 2.63 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.10 Other | | 0.07908 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 110035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110035 -410.41042 -410.41042 137.75883 -268.46218 266.92245 414.81622 -410.41042 0 110100 -410.41141 -410.41141 -4.146229 0.19771179 -5.369939 -7.2664599 -410.41141 0 110200 -410.41143 -410.41143 0.47722812 1.0596603 0.34180772 0.030216356 -410.41143 0 110300 -410.41143 -410.41143 0.3525065 0.62228433 0.14785163 0.28738355 -410.41143 0 110400 -410.41143 -410.41143 0.030589689 0.27137497 0.052908699 -0.2325146 -410.41143 0 110411 -410.41143 -410.41143 -0.04227712 -0.14251388 0.11594896 -0.10026644 -410.41143 0 Loop time of 0.38978 on 1 procs for 376 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.410424644 -410.411426446 -410.411426446 Force two-norm initial, final = 0.498055 0.000180921 Force max component initial, final = 0.354767 0.000121923 Final line search alpha, max atom move = 1 0.000121923 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32488 | 0.32488 | 0.32488 | 0.0 | 83.35 Neigh | 0.025501 | 0.025501 | 0.025501 | 0.0 | 6.54 Comm | 0.010598 | 0.010598 | 0.010598 | 0.0 | 2.72 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.02 Modify | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.09 Other | | 0.02837 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3618 ave 3618 max 3618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 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 : 110411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110411 -410.37052 -410.37052 163.14248 -137.16915 218.48388 408.11272 -410.37052 0 110500 -410.37141 -410.37141 1.7522738 3.7096432 -0.84364505 2.3908231 -410.37141 0 110600 -410.37141 -410.37141 2.5892551 2.814367 1.8513102 3.1020881 -410.37141 0 110700 -410.37141 -410.37141 0.37676681 0.41473635 0.064931622 0.65063246 -410.37141 0 110800 -410.37141 -410.37141 0.032119698 -0.047614294 -0.10017264 0.24414602 -410.37141 0 110900 -410.37141 -410.37141 0.012947038 0.11203055 -0.0015290738 -0.071660359 -410.37141 0 111000 -410.37141 -410.37141 -0.0080388072 -0.0084483017 -0.0086323712 -0.0070357486 -410.37141 0 111100 -410.37141 -410.37141 2.2666896e-05 -9.8938794e-06 2.9238798e-05 4.865577e-05 -410.37141 0 111200 -410.37141 -410.37141 -1.1027746e-07 -8.2688031e-08 -1.2612276e-07 -1.2202159e-07 -410.37141 0 111300 -410.37141 -410.37141 2.1276173e-09 3.3393998e-09 -1.9491364e-09 4.9925886e-09 -410.37141 0 111307 -410.37141 -410.37141 2.4170122e-09 -3.1952405e-10 3.6988411e-09 3.8717196e-09 -410.37141 0 Loop time of 1.43669 on 1 procs for 896 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 = -410.370523384 -410.37140796 -410.37140796 Force two-norm initial, final = 0.431025 6.46419e-12 Force max component initial, final = 0.349069 3.31139e-12 Final line search alpha, max atom move = 1 3.31139e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2606 | 1.2606 | 1.2606 | 0.0 | 87.74 Neigh | 0.033057 | 0.033057 | 0.033057 | 0.0 | 2.30 Comm | 0.022531 | 0.022531 | 0.022531 | 0.0 | 1.57 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00092602 | 0.00092602 | 0.00092602 | 0.0 | 0.06 Other | | 0.1194 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 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 : 111307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111307 -410.33762 -410.33762 175.68953 -2.3479197 165.00129 364.41521 -410.33762 0 111400 -410.33826 -410.33826 -1.4549882 -1.1239258 -1.8422606 -1.3987782 -410.33826 0 111500 -410.33827 -410.33827 0.65576013 2.1280122 0.33953592 -0.50026769 -410.33827 0 111600 -410.33827 -410.33827 -0.24891115 -0.28244423 -0.1039183 -0.36037093 -410.33827 0 111700 -410.33827 -410.33827 0.046904947 -0.14411151 0.22065847 0.064167874 -410.33827 0 111800 -410.33827 -410.33827 0.00036191705 -0.00021981121 -0.00019921155 0.0015047739 -410.33827 0 111900 -410.33827 -410.33827 5.354025e-08 4.7550853e-07 -3.728125e-07 5.7924712e-08 -410.33827 0 112000 -410.33827 -410.33827 9.0377628e-09 -9.1259716e-10 9.5376217e-09 1.8488264e-08 -410.33827 0 112006 -410.33827 -410.33827 -1.5254636e-08 -9.616302e-09 -2.1004885e-08 -1.5142722e-08 -410.33827 0 Loop time of 1.1289 on 1 procs for 699 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 = -410.337621025 -410.338265828 -410.338265828 Force two-norm initial, final = 0.357583 2.36974e-11 Force max component initial, final = 0.311731 1.79703e-11 Final line search alpha, max atom move = 1 1.79703e-11 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95128 | 0.95128 | 0.95128 | 0.0 | 84.27 Neigh | 0.027203 | 0.027203 | 0.027203 | 0.0 | 2.41 Comm | 0.052549 | 0.052549 | 0.052549 | 0.0 | 4.65 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.06 Other | | 0.09701 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 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 : 112006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112006 -410.31435 -410.31435 153.79326 75.418636 105.87181 280.08934 -410.31435 0 112100 -410.31469 -410.31469 0.69706491 -0.46970372 0.74679282 1.8141056 -410.31469 0 112200 -410.31469 -410.31469 2.8877566 2.4686476 4.5560891 1.638533 -410.31469 0 112300 -410.3147 -410.3147 2.4542321 1.551124 3.7466023 2.0649699 -410.3147 0 112400 -410.3147 -410.3147 1.2616858 1.8229449 0.59994306 1.3621694 -410.3147 0 112500 -410.3147 -410.3147 0.39362146 0.62137282 0.22420478 0.33528677 -410.3147 0 112600 -410.3147 -410.3147 0.046458633 0.079702074 0.025812148 0.033861678 -410.3147 0 112604 -410.3147 -410.3147 0.026502657 -0.0039921104 0.069523999 0.013976083 -410.3147 0 Loop time of 0.640692 on 1 procs for 598 steps with 116 atoms 79.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.314351389 -410.314696488 -410.314696488 Force two-norm initial, final = 0.274147 6.37804e-05 Force max component initial, final = 0.239628 5.94888e-05 Final line search alpha, max atom move = 1 5.94888e-05 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49765 | 0.49765 | 0.49765 | 0.0 | 77.67 Neigh | 0.056199 | 0.056199 | 0.056199 | 0.0 | 8.77 Comm | 0.03595 | 0.03595 | 0.03595 | 0.0 | 5.61 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00067925 | 0.00067925 | 0.00067925 | 0.0 | 0.11 Other | | 0.05009 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112604 -410.30251 -410.30251 88.566661 65.653478 39.859514 160.18699 -410.30251 0 112700 -410.3026 -410.3026 1.9605633 -1.3881893 2.6749648 4.5949143 -410.3026 0 112800 -410.3026 -410.3026 0.29446762 0.15374889 0.43272691 0.29692707 -410.3026 0 112900 -410.3026 -410.3026 0.034712953 -0.01802018 0.068842226 0.053316812 -410.3026 0 113000 -410.3026 -410.3026 -1.7231915e-06 0.00012117682 9.3468849e-05 -0.00021981525 -410.3026 0 113100 -410.3026 -410.3026 -1.2664335e-08 -7.4992682e-08 -5.019678e-08 8.7196458e-08 -410.3026 0 113145 -410.3026 -410.3026 2.3918858e-08 6.9684879e-09 4.1563536e-08 2.3224551e-08 -410.3026 0 Loop time of 0.5343 on 1 procs for 541 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 = -410.302509586 -410.302601376 -410.302601376 Force two-norm initial, final = 0.155865 4.39284e-11 Force max component initial, final = 0.137062 3.55668e-11 Final line search alpha, max atom move = 1 3.55668e-11 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44451 | 0.44451 | 0.44451 | 0.0 | 83.20 Neigh | 0.0074277 | 0.0074277 | 0.0074277 | 0.0 | 1.39 Comm | 0.013578 | 0.013578 | 0.013578 | 0.0 | 2.54 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 0.09 Other | | 0.06817 | | | 12.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 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 : 113145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113145 -410.30262 -410.30262 -2.9346215 1.2588329 -29.754708 19.692011 -410.30262 0 113200 -410.30264 -410.30264 -0.82664566 0.2388479 -2.1270697 -0.59171516 -410.30264 0 113300 -410.30264 -410.30264 0.29355317 0.38908725 0.25228549 0.23928676 -410.30264 0 113400 -410.30264 -410.30264 4.7371112e-05 0.00099414544 0.00034548539 -0.0011975175 -410.30264 0 113500 -410.30264 -410.30264 1.6542565e-05 1.5287737e-05 1.5624038e-05 1.8715919e-05 -410.30264 0 113599 -410.30264 -410.30264 9.9598489e-08 1.2263403e-07 9.3819926e-08 8.2341513e-08 -410.30264 0 Loop time of 0.368679 on 1 procs for 454 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.302623995 -410.302640127 -410.302640127 Force two-norm initial, final = 0.0358704 1.51234e-10 Force max component initial, final = 0.025461 1.04937e-10 Final line search alpha, max atom move = 1 1.04937e-10 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31768 | 0.31768 | 0.31768 | 0.0 | 86.17 Neigh | 0.0024061 | 0.0024061 | 0.0024061 | 0.0 | 0.65 Comm | 0.011147 | 0.011147 | 0.011147 | 0.0 | 3.02 Output | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.02 Modify | 0.00044537 | 0.00044537 | 0.00044537 | 0.0 | 0.12 Other | | 0.03692 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113599 -410.31375 -410.31375 -86.078421 -40.407092 -95.212836 -122.61533 -410.31375 0 113600 -410.31376 -410.31376 21.028242 48.249844 13.501823 1.3330578 -410.31376 0 113700 -410.31391 -410.31391 -2.5133233 -3.6627638 -2.9956785 -0.88152773 -410.31391 0 113800 -410.31391 -410.31391 -1.166089 -1.8162353 -0.73707034 -0.94496145 -410.31391 0 113900 -410.31391 -410.31391 -0.20518856 -0.20059545 -0.19388601 -0.22108423 -410.31391 0 114000 -410.31391 -410.31391 0.023113755 -0.061736305 0.051254669 0.079822901 -410.31391 0 114100 -410.31391 -410.31391 0.00061054525 0.00037556029 0.00086171821 0.00059435724 -410.31391 0 114200 -410.31391 -410.31391 3.1959332e-07 3.9155249e-07 3.4815198e-07 2.1907548e-07 -410.31391 0 114226 -410.31391 -410.31391 6.9333177e-09 1.0078329e-07 -1.4871915e-07 6.873581e-08 -410.31391 0 Loop time of 0.958792 on 1 procs for 627 steps with 116 atoms 52.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.313754022 -410.313914754 -410.313914754 Force two-norm initial, final = 0.148361 1.90273e-10 Force max component initial, final = 0.104921 1.27251e-10 Final line search alpha, max atom move = 1 1.27251e-10 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81758 | 0.81758 | 0.81758 | 0.0 | 85.27 Neigh | 0.0060086 | 0.0060086 | 0.0060086 | 0.0 | 0.63 Comm | 0.039943 | 0.039943 | 0.039943 | 0.0 | 4.17 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.013436 | 0.013436 | 0.013436 | 0.0 | 1.40 Other | | 0.08168 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3605 ave 3605 max 3605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 114226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114226 -410.33419 -410.33419 -138.7847 -8.5085798 -152.8787 -254.96682 -410.33419 0 114300 -410.33464 -410.33464 -9.7189755 22.908104 -21.006117 -31.058913 -410.33464 0 114400 -410.33464 -410.33464 -0.19434375 -0.61223345 -0.10080253 0.13000471 -410.33464 0 114500 -410.33464 -410.33464 -0.053406552 -0.059551808 0.0061915245 -0.10685937 -410.33464 0 114600 -410.33464 -410.33464 0.00033264556 -0.00048510863 0.0075197323 -0.006036687 -410.33464 0 114700 -410.33464 -410.33464 -0.0012904555 -0.00085537685 -0.0017776886 -0.0012383009 -410.33464 0 114800 -410.33464 -410.33464 1.3482572e-06 1.481722e-06 1.3306328e-06 1.2324169e-06 -410.33464 0 114900 -410.33464 -410.33464 2.5826016e-09 -7.3765986e-10 2.2188759e-10 8.2635771e-09 -410.33464 0 114935 -410.33464 -410.33464 3.6746195e-09 -1.5917924e-08 4.9521453e-09 2.1989638e-08 -410.33464 0 Loop time of 0.604982 on 1 procs for 709 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 = -410.33418559 -410.33464288 -410.33464288 Force two-norm initial, final = 0.269649 2.37243e-11 Force max component initial, final = 0.218159 1.8815e-11 Final line search alpha, max atom move = 1 1.8815e-11 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50535 | 0.50535 | 0.50535 | 0.0 | 83.53 Neigh | 0.022113 | 0.022113 | 0.022113 | 0.0 | 3.66 Comm | 0.018803 | 0.018803 | 0.018803 | 0.0 | 3.11 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.03 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.11 Other | | 0.05788 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 114935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114935 -410.36214 -410.36214 -165.42028 80.708767 -205.02323 -371.94638 -410.36214 0 115000 -410.36294 -410.36294 -4.3812821 4.6479536 -0.62270212 -17.169098 -410.36294 0 115100 -410.36296 -410.36296 -0.77869158 -0.74589219 -0.49204547 -1.0981371 -410.36296 0 115200 -410.36296 -410.36296 -0.29564063 -0.41907611 -0.74132777 0.27348198 -410.36296 0 115300 -410.36297 -410.36297 0.0012884191 0.01695293 -0.019219471 0.0061317982 -410.36297 0 115400 -410.36297 -410.36297 0.0012111479 0.011514933 -0.013594944 0.0057134545 -410.36297 0 115500 -410.36297 -410.36297 2.2577579e-06 1.9972277e-05 8.0110893e-07 -1.4000112e-05 -410.36297 0 115600 -410.36297 -410.36297 6.6569383e-07 3.5143823e-07 5.3504091e-07 1.1106023e-06 -410.36297 0 115700 -410.36297 -410.36297 7.7536886e-09 -5.0796482e-08 -2.728995e-08 1.013475e-07 -410.36297 0 115738 -410.36297 -410.36297 7.5682716e-09 3.2493042e-08 -3.2057861e-08 2.2269634e-08 -410.36297 0 Loop time of 0.805296 on 1 procs for 803 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 = -410.362144056 -410.362965091 -410.362965091 Force two-norm initial, final = 0.386831 4.45043e-11 Force max component initial, final = 0.318216 2.77927e-11 Final line search alpha, max atom move = 1 2.77927e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6494 | 0.6494 | 0.6494 | 0.0 | 80.64 Neigh | 0.063364 | 0.063364 | 0.063364 | 0.0 | 7.87 Comm | 0.022512 | 0.022512 | 0.022512 | 0.0 | 2.80 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00083685 | 0.00083685 | 0.00083685 | 0.0 | 0.10 Other | | 0.06903 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 115738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115738 -410.39556 -410.39556 -177.41379 180.43365 -254.02478 -458.65024 -410.39556 0 115800 -410.39666 -410.39666 -0.94822139 -8.0879745 9.3688492 -4.1255388 -410.39666 0 115900 -410.39671 -410.39671 -1.1194362 -0.45356198 -2.2677013 -0.63704542 -410.39671 0 116000 -410.39671 -410.39671 0.88801982 0.49119209 0.83716618 1.3357012 -410.39671 0 116100 -410.39671 -410.39671 -0.0010112277 0.0078707862 -0.00046791553 -0.010436554 -410.39671 0 116200 -410.39671 -410.39671 -0.0026188798 -0.0023423753 -0.0034971642 -0.0020171 -410.39671 0 116300 -410.39671 -410.39671 -2.7524781e-06 4.5350631e-05 -1.408439e-05 -3.9523675e-05 -410.39671 0 116400 -410.39671 -410.39671 -9.3138906e-09 1.1022467e-09 -3.6159784e-09 -2.542794e-08 -410.39671 0 116420 -410.39671 -410.39671 2.4864103e-09 4.4940934e-08 2.2065842e-08 -5.9547545e-08 -410.39671 0 Loop time of 0.605235 on 1 procs for 682 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 = -410.395561482 -410.396706675 -410.396706675 Force two-norm initial, final = 0.491245 7.28376e-11 Force max component initial, final = 0.392341 5.09428e-11 Final line search alpha, max atom move = 1 5.09428e-11 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49589 | 0.49589 | 0.49589 | 0.0 | 81.93 Neigh | 0.030353 | 0.030353 | 0.030353 | 0.0 | 5.02 Comm | 0.019698 | 0.019698 | 0.019698 | 0.0 | 3.25 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 0.12 Other | | 0.05843 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 116420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116420 -410.4311 -410.4311 -175.2472 259.30524 -298.28292 -486.76393 -410.4311 0 116500 -410.43233 -410.43233 9.3103167 24.134225 8.4270364 -4.6303107 -410.43233 0 116600 -410.43234 -410.43234 3.0749339 5.6257783 -2.3269768 5.9260002 -410.43234 0 116700 -410.43235 -410.43235 1.7257374 -0.96219088 3.6110137 2.5283893 -410.43235 0 116800 -410.43235 -410.43235 -3.7120996 1.5607829 -5.0465127 -7.6505691 -410.43235 0 116900 -410.43235 -410.43235 0.00082323594 0.00088888846 -0.011378324 0.012959143 -410.43235 0 117000 -410.43235 -410.43235 1.1038347e-05 1.7042712e-05 -2.0395115e-05 3.6467444e-05 -410.43235 0 117100 -410.43235 -410.43235 4.6627778e-07 -2.255019e-06 3.1505891e-06 5.0326325e-07 -410.43235 0 117200 -410.43235 -410.43235 -1.1595906e-08 8.9613353e-08 -6.1715951e-09 -1.1822948e-07 -410.43235 0 117225 -410.43235 -410.43235 3.10299e-09 -6.6299614e-10 3.5944551e-09 6.377511e-09 -410.43235 0 Loop time of 0.99606 on 1 procs for 805 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 = -410.431096289 -410.432349406 -410.432349406 Force two-norm initial, final = 0.551695 7.79108e-12 Force max component initial, final = 0.416327 5.45526e-12 Final line search alpha, max atom move = 1 5.45526e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81755 | 0.81755 | 0.81755 | 0.0 | 82.08 Neigh | 0.041038 | 0.041038 | 0.041038 | 0.0 | 4.12 Comm | 0.046983 | 0.046983 | 0.046983 | 0.0 | 4.72 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.02 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.08 Other | | 0.08949 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 117225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117225 -410.46331 -410.46331 -148.5851 314.45537 -332.42172 -427.78894 -410.46331 0 117300 -410.46429 -410.46429 -1.0910525 -1.1047844 -1.805014 -0.363359 -410.46429 0 117400 -410.46431 -410.46431 -1.1834584 -2.8923544 -0.013355616 -0.64466511 -410.46431 0 117500 -410.46431 -410.46431 -0.054135089 -0.041343903 -0.12200846 0.00094709255 -410.46431 0 117600 -410.46431 -410.46431 0.20298454 0.3408722 0.20091135 0.067170069 -410.46431 0 117700 -410.46431 -410.46431 0.00013672428 0.00052594365 -0.00088602591 0.00077025512 -410.46431 0 117800 -410.46431 -410.46431 2.2507343e-05 1.3296779e-05 3.9446261e-05 1.4778988e-05 -410.46431 0 117900 -410.46431 -410.46431 5.5880039e-06 7.1620899e-06 3.1582464e-06 6.4436755e-06 -410.46431 0 118000 -410.46431 -410.46431 -5.7875813e-08 -5.3792007e-08 -6.4350361e-08 -5.548507e-08 -410.46431 0 118098 -410.46431 -410.46431 1.1816705e-08 5.3011449e-09 3.9240981e-09 2.6224871e-08 -410.46431 0 Loop time of 0.808779 on 1 procs for 873 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 = -410.463307357 -410.46430552 -410.46430552 Force two-norm initial, final = 0.547419 2.34567e-11 Force max component initial, final = 0.365829 2.2429e-11 Final line search alpha, max atom move = 1 2.2429e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68169 | 0.68169 | 0.68169 | 0.0 | 84.29 Neigh | 0.019956 | 0.019956 | 0.019956 | 0.0 | 2.47 Comm | 0.025287 | 0.025287 | 0.025287 | 0.0 | 3.13 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.00096583 | 0.00096583 | 0.00096583 | 0.0 | 0.12 Other | | 0.08072 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 118098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118098 -410.48482 -410.48482 -89.386232 350.757 -350.40188 -268.51381 -410.48482 0 118100 -410.48494 -410.48494 -27.789057 -33.27886 -48.726461 -1.3618505 -410.48494 0 118200 -410.48529 -410.48529 9.3210881 2.0360147 5.3884493 20.5388 -410.48529 0 118300 -410.4853 -410.4853 3.205173 2.5022406 6.9564204 0.15685808 -410.4853 0 118400 -410.4853 -410.4853 2.7837262 5.4583299 3.6523659 -0.75951731 -410.4853 0 118500 -410.4853 -410.4853 0.6115347 0.39401214 0.86234525 0.5782467 -410.4853 0 118600 -410.4853 -410.4853 0.32427011 0.47630306 0.17968954 0.31681773 -410.4853 0 118700 -410.4853 -410.4853 0.038502451 -0.10127117 0.11112068 0.10565785 -410.4853 0 118800 -410.4853 -410.4853 0.0097636163 -0.0088136284 0.028213909 0.0098905688 -410.4853 0 118900 -410.4853 -410.4853 0.0002572629 0.0004395239 0.00035609725 -2.3832448e-05 -410.4853 0 119000 -410.4853 -410.4853 4.802285e-08 8.1335733e-07 1.3909223e-06 -2.0602111e-06 -410.4853 0 119023 -410.4853 -410.4853 4.0702349e-08 -2.1144729e-08 4.1575235e-08 1.0167654e-07 -410.4853 0 Loop time of 0.877226 on 1 procs for 925 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 = -410.484823873 -410.485302495 -410.485302495 Force two-norm initial, final = 0.487675 1.07052e-10 Force max component initial, final = 0.299916 8.69454e-11 Final line search alpha, max atom move = 1 8.69454e-11 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73073 | 0.73073 | 0.73073 | 0.0 | 83.30 Neigh | 0.023412 | 0.023412 | 0.023412 | 0.0 | 2.67 Comm | 0.02735 | 0.02735 | 0.02735 | 0.0 | 3.12 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.02 Modify | 0.0011208 | 0.0011208 | 0.0011208 | 0.0 | 0.13 Other | | 0.09442 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 119023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119023 -410.48777 -410.48777 -0.48842536 362.1276 -347.70509 -15.887779 -410.48777 0 119100 -410.4879 -410.4879 0.022112552 -5.2767899 2.4006063 2.9425212 -410.4879 0 119200 -410.4879 -410.4879 0.013616673 0.0092999091 0.053673531 -0.022123421 -410.4879 0 119300 -410.4879 -410.4879 0.0015772044 0.0012958782 0.0019509092 0.0014848257 -410.4879 0 119400 -410.4879 -410.4879 -2.9611476e-05 -3.1970009e-05 -2.6731395e-05 -3.0133026e-05 -410.4879 0 119500 -410.4879 -410.4879 -1.5584718e-07 -1.1690555e-07 -2.0174595e-07 -1.4889002e-07 -410.4879 0 119525 -410.4879 -410.4879 2.7516683e-08 2.6948641e-08 2.4632655e-08 3.0968754e-08 -410.4879 0 Loop time of 0.444131 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 = -410.487767579 -410.487900172 -410.487900172 Force two-norm initial, final = 0.430083 4.3671e-11 Force max component initial, final = 0.309614 2.64781e-11 Final line search alpha, max atom move = 1 2.64781e-11 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3792 | 0.3792 | 0.3792 | 0.0 | 85.38 Neigh | 0.005507 | 0.005507 | 0.005507 | 0.0 | 1.24 Comm | 0.013699 | 0.013699 | 0.013699 | 0.0 | 3.08 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.12 Other | | 0.04509 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 119525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119525 -410.46613 -410.46613 107.8007 341.78354 -322.51695 304.1355 -410.46613 0 119600 -410.46668 -410.46668 4.9174005 3.2512916 12.586032 -1.0851225 -410.46668 0 119700 -410.46669 -410.46669 1.4225194 1.9190562 1.8013811 0.54712083 -410.46669 0 119800 -410.46669 -410.46669 -0.15751356 -1.7528725 0.90219985 0.37813196 -410.46669 0 119900 -410.46669 -410.46669 -0.10002193 0.024202029 -0.20126723 -0.12300059 -410.46669 0 120000 -410.46669 -410.46669 -0.0011044101 0.010289658 -0.01626478 0.0026618914 -410.46669 0 120100 -410.46669 -410.46669 -6.584406e-05 -9.5666047e-07 -0.0001877159 -8.8596189e-06 -410.46669 0 120200 -410.46669 -410.46669 -1.34682e-06 -1.403398e-06 -1.1940148e-06 -1.4430471e-06 -410.46669 0 120300 -410.46669 -410.46669 1.8865648e-07 2.5164968e-07 -1.2528143e-08 3.268479e-07 -410.46669 0 120384 -410.46669 -410.46669 3.1669577e-08 4.5771262e-08 2.0829181e-08 2.8408287e-08 -410.46669 0 Loop time of 0.89305 on 1 procs for 859 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 = -410.46613265 -410.466688939 -410.466688939 Force two-norm initial, final = 0.485764 4.95826e-11 Force max component initial, final = 0.292219 3.91283e-11 Final line search alpha, max atom move = 1 3.91283e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74223 | 0.74223 | 0.74223 | 0.0 | 83.11 Neigh | 0.03405 | 0.03405 | 0.03405 | 0.0 | 3.81 Comm | 0.022398 | 0.022398 | 0.022398 | 0.0 | 2.51 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.00094342 | 0.00094342 | 0.00094342 | 0.0 | 0.11 Other | | 0.09326 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 120384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120384 -410.41816 -410.41816 218.6594 289.13522 -276.98547 643.82845 -410.41816 0 120400 -410.41987 -410.41987 41.502892 14.280731 56.577217 53.650726 -410.41987 0 120500 -410.4202 -410.4202 1.4346258 -0.044391683 6.9448166 -2.5965476 -410.4202 0 120600 -410.42021 -410.42021 0.35911751 0.15334234 0.75153381 0.17247638 -410.42021 0 120700 -410.42021 -410.42021 0.90117887 0.60423883 2.0903332 0.0089645581 -410.42021 0 120800 -410.42021 -410.42021 -0.94346312 -0.6141652 -1.7879659 -0.42825824 -410.42021 0 120900 -410.42021 -410.42021 -0.19977091 -0.2611088 -0.25845677 -0.079747177 -410.42021 0 120989 -410.42021 -410.42021 0.0097372982 0.0052035834 0.0047615748 0.019246736 -410.42021 0 Loop time of 0.738812 on 1 procs for 605 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 = -410.41815514 -410.420209271 -410.420209271 Force two-norm initial, final = 0.671326 2.24204e-05 Force max component initial, final = 0.550512 1.64545e-05 Final line search alpha, max atom move = 1 1.64545e-05 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60646 | 0.60646 | 0.60646 | 0.0 | 82.09 Neigh | 0.03847 | 0.03847 | 0.03847 | 0.0 | 5.21 Comm | 0.033061 | 0.033061 | 0.033061 | 0.0 | 4.47 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.09 Other | | 0.06009 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15637 ave 15637 max 15637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15637 Ave neighs/atom = 134.802 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 : 120989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120989 -410.34701 -410.34701 310.8121 209.69942 -217.13166 939.86853 -410.34701 0 121000 -410.35039 -410.35039 -41.019096 -44.421967 -72.28104 -6.3542798 -410.35039 0 121100 -410.35122 -410.35122 2.3318233 13.131968 -1.9597217 -4.1767759 -410.35122 0 121200 -410.35123 -410.35123 0.58204406 0.16070842 0.2030801 1.3823437 -410.35123 0 121300 -410.35123 -410.35123 0.52368663 -0.1624285 0.45991439 1.273574 -410.35123 0 121400 -410.35123 -410.35123 -0.013776861 -0.032440939 0.020230607 -0.02912025 -410.35123 0 121500 -410.35123 -410.35123 -0.00040030002 0.0032879214 0.00050008186 -0.0049889033 -410.35123 0 121600 -410.35123 -410.35123 -4.4244107e-06 -2.4400922e-06 -1.4567973e-05 3.7348331e-06 -410.35123 0 121700 -410.35123 -410.35123 -1.092744e-05 -1.2065457e-05 -9.4326297e-06 -1.1284233e-05 -410.35123 0 121798 -410.35123 -410.35123 1.6683219e-08 1.0510259e-08 7.5276883e-09 3.2011708e-08 -410.35123 0 Loop time of 0.950391 on 1 procs for 809 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 = -410.347008905 -410.351230441 -410.351230441 Force two-norm initial, final = 0.883208 3.22079e-11 Force max component initial, final = 0.803788 2.73709e-11 Final line search alpha, max atom move = 1 2.73709e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80352 | 0.80352 | 0.80352 | 0.0 | 84.55 Neigh | 0.030003 | 0.030003 | 0.030003 | 0.0 | 3.16 Comm | 0.021706 | 0.021706 | 0.021706 | 0.0 | 2.28 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00079179 | 0.00079179 | 0.00079179 | 0.0 | 0.08 Other | | 0.09422 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 121798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121798 -410.25896 -410.25896 368.24717 113.68727 -152.72808 1143.7823 -410.25896 0 121800 -410.25939 -410.25939 33.647133 113.93927 140.65176 -153.64962 -410.25939 0 121900 -410.26513 -410.26513 -16.873209 -43.778793 6.8730029 -13.713837 -410.26513 0 122000 -410.26515 -410.26515 1.9984253 3.4577323 -0.65483465 3.1923783 -410.26515 0 122100 -410.26515 -410.26515 -0.061330642 0.28376152 -0.11043607 -0.35731737 -410.26515 0 122200 -410.26515 -410.26515 0.011133862 0.0096797609 0.011646704 0.012075121 -410.26515 0 122300 -410.26515 -410.26515 2.1225378e-06 1.4714145e-06 2.470959e-06 2.4252398e-06 -410.26515 0 122400 -410.26515 -410.26515 2.2178896e-08 1.667087e-08 3.5215569e-08 1.4650249e-08 -410.26515 0 122445 -410.26515 -410.26515 -3.346711e-08 -4.1828963e-09 -4.6582553e-08 -4.963588e-08 -410.26515 0 Loop time of 0.759841 on 1 procs for 647 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.258956906 -410.265152578 -410.265152578 Force two-norm initial, final = 1.04372 6.15311e-11 Force max component initial, final = 0.978425 4.24497e-11 Final line search alpha, max atom move = 1 4.24497e-11 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56645 | 0.56645 | 0.56645 | 0.0 | 74.55 Neigh | 0.07531 | 0.07531 | 0.07531 | 0.0 | 9.91 Comm | 0.036751 | 0.036751 | 0.036751 | 0.0 | 4.84 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.10 Other | | 0.08042 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 122445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122445 -410.16073 -410.16073 396.50316 21.741166 -90.923868 1258.6922 -410.16073 0 122500 -410.16808 -410.16808 6.790083 8.2247447 12.946161 -0.80065645 -410.16808 0 122600 -410.16819 -410.16819 -0.44635643 -0.95774765 -0.12044641 -0.26087522 -410.16819 0 122700 -410.16819 -410.16819 1.6900211 2.8852311 1.6852043 0.49962788 -410.16819 0 122800 -410.16819 -410.16819 0.19204311 0.21417096 0.11460944 0.24734892 -410.16819 0 122900 -410.16819 -410.16819 0.16432719 0.25470683 0.15085677 0.087417954 -410.16819 0 123000 -410.16819 -410.16819 -0.012171502 -0.0081649971 -0.015252826 -0.013096683 -410.16819 0 123100 -410.16819 -410.16819 7.0277689e-05 6.2606074e-05 8.4167385e-05 6.4059608e-05 -410.16819 0 123200 -410.16819 -410.16819 3.0363673e-09 -2.5266485e-08 -9.419586e-08 1.2857145e-07 -410.16819 0 123300 -410.16819 -410.16819 -3.7978576e-08 -5.230038e-08 -6.9893893e-08 8.2585445e-09 -410.16819 0 123318 -410.16819 -410.16819 -3.8848522e-09 -1.9636448e-09 -2.0749653e-09 -7.6159465e-09 -410.16819 0 Loop time of 1.06626 on 1 procs for 873 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 = -410.160726642 -410.168192448 -410.168192448 Force two-norm initial, final = 1.14028 9.56633e-12 Force max component initial, final = 1.07704 6.51527e-12 Final line search alpha, max atom move = 1 6.51527e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84757 | 0.84757 | 0.84757 | 0.0 | 79.49 Neigh | 0.024158 | 0.024158 | 0.024158 | 0.0 | 2.27 Comm | 0.043303 | 0.043303 | 0.043303 | 0.0 | 4.06 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.0010612 | 0.0010612 | 0.0010612 | 0.0 | 0.10 Other | | 0.15 | | | 14.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 123318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123318 -410.05864 -410.05864 414.38485 -42.479905 -36.1623 1321.7968 -410.05864 0 123400 -410.06665 -410.06665 15.465659 37.746674 4.2550679 4.3952352 -410.06665 0 123500 -410.0667 -410.0667 -0.4901016 -0.98348576 0.68502188 -1.1718409 -410.0667 0 123600 -410.0667 -410.0667 -0.53362526 -1.4131719 -0.086627969 -0.10107593 -410.0667 0 123700 -410.0667 -410.0667 -0.0013823724 -0.0092116448 0.0028229953 0.0022415322 -410.0667 0 123800 -410.0667 -410.0667 -5.1836966e-05 0.00010952716 -0.0002234588 -4.1579265e-05 -410.0667 0 123900 -410.0667 -410.0667 -3.4691089e-08 -7.1915041e-07 1.1751916e-07 4.9755798e-07 -410.0667 0 123977 -410.0667 -410.0667 2.0366688e-08 2.4563841e-08 2.858997e-08 7.9462544e-09 -410.0667 0 Loop time of 0.658637 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 = -410.058638674 -410.066699819 -410.066699819 Force two-norm initial, final = 1.19592 3.65842e-11 Force max component initial, final = 1.13139 2.44794e-11 Final line search alpha, max atom move = 1 2.44794e-11 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52225 | 0.52225 | 0.52225 | 0.0 | 79.29 Neigh | 0.048227 | 0.048227 | 0.048227 | 0.0 | 7.32 Comm | 0.022321 | 0.022321 | 0.022321 | 0.0 | 3.39 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.12 Other | | 0.06491 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 123977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123977 -409.95878 -409.95878 425.96553 -74.604971 4.9466228 1347.5549 -409.95878 0 124000 -409.96626 -409.96626 -141.42014 -92.376759 -189.68097 -142.20268 -409.96626 0 124100 -409.9668 -409.9668 -1.8677441 0.80787749 -14.017786 7.6066765 -409.9668 0 124200 -409.96682 -409.96682 -0.42094259 -0.51077057 -0.15064202 -0.60141518 -409.96682 0 124300 -409.96682 -409.96682 -0.41085786 -0.21298802 -0.53308563 -0.48649993 -409.96682 0 124400 -409.96682 -409.96682 0.016249057 0.11637016 0.029626045 -0.097249035 -409.96682 0 124493 -409.96682 -409.96682 0.0005334812 0.00052160018 0.00062136816 0.00045747528 -409.96682 0 Loop time of 0.939675 on 1 procs for 516 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.958776218 -409.966818206 -409.966818206 Force two-norm initial, final = 1.21752 8.99505e-07 Force max component initial, final = 1.15382 5.32205e-07 Final line search alpha, max atom move = 1 5.32205e-07 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73182 | 0.73182 | 0.73182 | 0.0 | 77.88 Neigh | 0.081567 | 0.081567 | 0.081567 | 0.0 | 8.68 Comm | 0.030779 | 0.030779 | 0.030779 | 0.0 | 3.28 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.01 Modify | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.05 Other | | 0.09487 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 124493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124493 -409.86618 -409.86618 416.12012 -94.159244 25.337009 1317.1826 -409.86618 0 124500 -409.87158 -409.87158 -30.566652 -124.52681 -52.229787 85.056644 -409.87158 0 124600 -409.87352 -409.87352 9.5173814 8.9231482 6.7717594 12.857237 -409.87352 0 124700 -409.87353 -409.87353 0.38179578 0.34401425 0.27062712 0.53074596 -409.87353 0 124800 -409.87353 -409.87353 -0.0075934048 0.041981004 -0.040803712 -0.023957506 -409.87353 0 124900 -409.87353 -409.87353 4.7063326e-05 0.00025218755 6.3498094e-05 -0.00017449567 -409.87353 0 124908 -409.87353 -409.87353 -6.4129402e-05 0.0019834521 -0.0018964493 -0.00027939098 -409.87353 0 Loop time of 0.709711 on 1 procs for 415 steps with 116 atoms 53.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.866180422 -409.873531517 -409.873531517 Force two-norm initial, final = 1.18825 2.39589e-06 Force max component initial, final = 1.12821 1.69983e-06 Final line search alpha, max atom move = 1 1.69983e-06 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53192 | 0.53192 | 0.53192 | 0.0 | 74.95 Neigh | 0.045092 | 0.045092 | 0.045092 | 0.0 | 6.35 Comm | 0.012545 | 0.012545 | 0.012545 | 0.0 | 1.77 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.06 Other | | 0.1196 | | | 16.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 124908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124908 -409.7837 -409.7837 374.61726 -119.11921 26.068806 1216.9022 -409.7837 0 125000 -409.78978 -409.78978 12.554395 14.789189 13.165362 9.7086352 -409.78978 0 125100 -409.78979 -409.78979 -1.4744592 -4.0611041 -1.3723556 1.010082 -409.78979 0 125200 -409.78979 -409.78979 0.019595357 0.27628831 -0.94336439 0.72586215 -409.78979 0 125300 -409.78979 -409.78979 0.20139012 0.18239289 0.28906072 0.13271674 -409.78979 0 125400 -409.78979 -409.78979 0.00051854762 0.0019036368 -0.005367262 0.0050192681 -409.78979 0 125500 -409.78979 -409.78979 -1.0245092e-05 -1.2056883e-05 1.2143109e-05 -3.0821502e-05 -409.78979 0 125600 -409.78979 -409.78979 7.5902501e-07 4.8439347e-07 6.1684161e-07 1.17584e-06 -409.78979 0 125700 -409.78979 -409.78979 3.9567351e-09 -3.4642261e-09 2.1424594e-09 1.3191972e-08 -409.78979 0 125730 -409.78979 -409.78979 1.3269276e-08 1.978567e-08 6.0336776e-09 1.3988479e-08 -409.78979 0 Loop time of 0.745069 on 1 procs for 822 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 = -409.783700729 -409.789789461 -409.789789461 Force two-norm initial, final = 1.09812 2.18861e-11 Force max component initial, final = 1.04269 1.69617e-11 Final line search alpha, max atom move = 1 1.69617e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63305 | 0.63305 | 0.63305 | 0.0 | 84.96 Neigh | 0.027273 | 0.027273 | 0.027273 | 0.0 | 3.66 Comm | 0.021528 | 0.021528 | 0.021528 | 0.0 | 2.89 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 0.10 Other | | 0.06229 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 125730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125730 -409.71211 -409.71211 312.41693 -143.75555 17.707065 1063.2993 -409.71211 0 125800 -409.71664 -409.71664 6.873244 17.089566 -9.77364 13.303806 -409.71664 0 125900 -409.71671 -409.71671 -1.1039844 -1.3711109 -1.7214531 -0.21938934 -409.71671 0 126000 -409.71671 -409.71671 -0.11074388 -0.35667864 -0.1550238 0.1794708 -409.71671 0 126100 -409.71671 -409.71671 -0.00044867146 -0.00057747084 -0.00030188925 -0.00046665429 -409.71671 0 126200 -409.71671 -409.71671 -2.0733111e-06 -3.4819402e-06 -1.5332648e-06 -1.2047284e-06 -409.71671 0 126275 -409.71671 -409.71671 3.5859921e-08 3.1688672e-08 4.0274349e-08 3.5616743e-08 -409.71671 0 Loop time of 0.453667 on 1 procs for 545 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 = -409.712108101 -409.716706773 -409.716706773 Force two-norm initial, final = 0.962655 5.65918e-11 Force max component initial, final = 0.911378 3.45285e-11 Final line search alpha, max atom move = 1 3.45285e-11 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3648 | 0.3648 | 0.3648 | 0.0 | 80.41 Neigh | 0.031852 | 0.031852 | 0.031852 | 0.0 | 7.02 Comm | 0.014657 | 0.014657 | 0.014657 | 0.0 | 3.23 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.03 Modify | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.11 Other | | 0.04173 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 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 : 126275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126275 -409.65126 -409.65126 253.22012 -140.94539 10.87707 889.72868 -409.65126 0 126300 -409.65422 -409.65422 98.90372 157.99239 55.274301 83.444471 -409.65422 0 126400 -409.65449 -409.65449 -0.74028621 1.9009023 -9.7255378 5.6037769 -409.65449 0 126500 -409.65449 -409.65449 -0.13644558 -0.23199399 0.12514781 -0.30249056 -409.65449 0 126600 -409.65449 -409.65449 -0.0017606119 0.0084625987 0.011241493 -0.024985928 -409.65449 0 126700 -409.65449 -409.65449 1.3277492e-05 -0.0004364179 -0.00084212051 0.0013183709 -409.65449 0 126702 -409.65449 -409.65449 9.9790919e-05 0.00010196539 0.00010234549 9.5061878e-05 -409.65449 0 Loop time of 0.388165 on 1 procs for 427 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.651257994 -409.654487369 -409.654487369 Force two-norm initial, final = 0.808076 1.75311e-07 Force max component initial, final = 0.762821 8.7765e-08 Final line search alpha, max atom move = 1 8.7765e-08 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31082 | 0.31082 | 0.31082 | 0.0 | 80.07 Neigh | 0.026047 | 0.026047 | 0.026047 | 0.0 | 6.71 Comm | 0.013191 | 0.013191 | 0.013191 | 0.0 | 3.40 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.03 Modify | 0.00043273 | 0.00043273 | 0.00043273 | 0.0 | 0.11 Other | | 0.03758 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 61 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 : 126702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126702 -409.60111 -409.60111 209.74625 -97.795821 10.404929 716.62963 -409.60111 0 126800 -409.60323 -409.60323 -17.991181 -32.030757 -15.13144 -6.811345 -409.60323 0 126900 -409.60323 -409.60323 1.0047427 1.5988961 0.68220747 0.7331246 -409.60323 0 127000 -409.60323 -409.60323 -0.039002613 -0.093232369 0.12972264 -0.15349811 -409.60323 0 127100 -409.60323 -409.60323 -0.021149563 -0.10039127 0.0043445513 0.032598032 -409.60323 0 127200 -409.60323 -409.60323 -0.0035834 9.4259864e-05 0.0021724657 -0.013016926 -409.60323 0 127300 -409.60323 -409.60323 -0.00010494111 -0.00024723413 -0.00047542775 0.00040783855 -409.60323 0 127400 -409.60323 -409.60323 -6.2910167e-05 -0.00035778398 0.0004298592 -0.00026080572 -409.60323 0 127500 -409.60323 -409.60323 1.3421517e-06 1.5390495e-06 1.1540203e-06 1.3333853e-06 -409.60323 0 127586 -409.60323 -409.60323 -4.6899992e-10 -1.2993888e-09 3.7941312e-11 -1.4555226e-10 -409.60323 0 Loop time of 0.676039 on 1 procs for 884 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.601107957 -409.603230172 -409.603230172 Force two-norm initial, final = 0.649406 1.7674e-12 Force max component initial, final = 0.614555 1.11462e-12 Final line search alpha, max atom move = 1 1.11462e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57056 | 0.57056 | 0.57056 | 0.0 | 84.40 Neigh | 0.017401 | 0.017401 | 0.017401 | 0.0 | 2.57 Comm | 0.02165 | 0.02165 | 0.02165 | 0.0 | 3.20 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.02 Modify | 0.0008924 | 0.0008924 | 0.0008924 | 0.0 | 0.13 Other | | 0.06538 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 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 : 127586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127586 -409.56206 -409.56206 172.98908 -38.011514 12.302187 544.67657 -409.56206 0 127600 -409.56315 -409.56315 128.18897 63.863414 160.62807 160.07542 -409.56315 0 127700 -409.56331 -409.56331 -2.5553264 3.1749564 -4.4216749 -6.4192607 -409.56331 0 127800 -409.56331 -409.56331 0.067756673 0.024973927 0.053881407 0.12441468 -409.56331 0 127900 -409.56331 -409.56331 0.056775475 0.047100316 0.063256032 0.059970076 -409.56331 0 128000 -409.56331 -409.56331 -0.00042743856 0.0033884363 -0.0042712667 -0.00039948528 -409.56331 0 128100 -409.56331 -409.56331 -2.9610289e-08 2.8217378e-06 9.0855448e-06 -1.1996113e-05 -409.56331 0 128175 -409.56331 -409.56331 -2.6657568e-08 -5.2574407e-08 4.4390826e-09 -3.1837381e-08 -409.56331 0 Loop time of 0.581203 on 1 procs for 589 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 = -409.562055225 -409.563311059 -409.563311059 Force two-norm initial, final = 0.491128 5.48023e-11 Force max component initial, final = 0.467186 4.51038e-11 Final line search alpha, max atom move = 1 4.51038e-11 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46871 | 0.46871 | 0.46871 | 0.0 | 80.65 Neigh | 0.033617 | 0.033617 | 0.033617 | 0.0 | 5.78 Comm | 0.016888 | 0.016888 | 0.016888 | 0.0 | 2.91 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 0.10 Other | | 0.06125 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15581 ave 15581 max 15581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15581 Ave neighs/atom = 134.319 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 : 128175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128175 -409.53485 -409.53485 127.1297 2.3196787 10.10392 368.96552 -409.53485 0 128200 -409.5354 -409.5354 -4.7516915 -2.947848 -1.2892856 -10.017941 -409.5354 0 128300 -409.53544 -409.53544 0.54078418 -0.30009125 0.56168669 1.3607571 -409.53544 0 128400 -409.53544 -409.53544 0.43871296 0.43391954 0.35728168 0.52493767 -409.53544 0 128500 -409.53544 -409.53544 -0.23552879 0.050689545 -0.22650931 -0.53076661 -409.53544 0 128600 -409.53544 -409.53544 0.0070258967 -0.00093519919 0.021007393 0.001005496 -409.53544 0 128700 -409.53544 -409.53544 9.7020598e-06 -2.4568015e-05 7.3590937e-05 -1.9916742e-05 -409.53544 0 128800 -409.53544 -409.53544 8.4371856e-09 -6.5609753e-08 1.0367593e-07 -1.2754624e-08 -409.53544 0 128872 -409.53544 -409.53544 1.6598098e-09 -4.2316434e-10 1.699459e-09 3.7031348e-09 -409.53544 0 Loop time of 0.633055 on 1 procs for 697 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 = -409.534845723 -409.535443986 -409.535443986 Force two-norm initial, final = 0.332526 7.11277e-12 Force max component initial, final = 0.316524 3.17679e-12 Final line search alpha, max atom move = 1 3.17679e-12 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5419 | 0.5419 | 0.5419 | 0.0 | 85.60 Neigh | 0.012896 | 0.012896 | 0.012896 | 0.0 | 2.04 Comm | 0.018711 | 0.018711 | 0.018711 | 0.0 | 2.96 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.11 Other | | 0.0587 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15581 ave 15581 max 15581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15581 Ave neighs/atom = 134.319 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 : 128872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128872 -409.52048 -409.52048 68.789856 14.378314 1.6770164 190.31424 -409.52048 0 128900 -409.52064 -409.52064 2.9957142 -5.665229 15.418865 -0.76649369 -409.52064 0 129000 -409.52065 -409.52065 -2.0362311 -1.4058149 -2.034634 -2.6682444 -409.52065 0 129100 -409.52065 -409.52065 -0.52513793 -0.27582917 -0.75416906 -0.54541555 -409.52065 0 129200 -409.52065 -409.52065 -0.049731756 0.51548542 -0.19646653 -0.46821416 -409.52065 0 129300 -409.52065 -409.52065 -0.00067375534 0.0073831687 -0.00093884247 -0.0084655922 -409.52065 0 129400 -409.52065 -409.52065 0.00022591837 0.0033972436 0.0032540546 -0.0059735431 -409.52065 0 129500 -409.52065 -409.52065 3.979775e-06 2.2328506e-06 6.1626979e-06 3.5437765e-06 -409.52065 0 129600 -409.52065 -409.52065 -7.744638e-08 2.2318558e-08 -1.2473244e-07 -1.2992526e-07 -409.52065 0 129700 -409.52065 -409.52065 -6.1414944e-09 2.169839e-08 -2.431621e-08 -1.5806663e-08 -409.52065 0 129724 -409.52065 -409.52065 -2.9587038e-09 5.3469178e-09 -2.2462725e-08 8.2396963e-09 -409.52065 0 Loop time of 0.721876 on 1 procs for 852 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 = -409.520476561 -409.520647503 -409.520647503 Force two-norm initial, final = 0.172466 2.25385e-11 Force max component initial, final = 0.163285 1.92738e-11 Final line search alpha, max atom move = 1 1.92738e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62743 | 0.62743 | 0.62743 | 0.0 | 86.92 Neigh | 0.0078003 | 0.0078003 | 0.0078003 | 0.0 | 1.08 Comm | 0.020484 | 0.020484 | 0.020484 | 0.0 | 2.84 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.02 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.11 Other | | 0.06521 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129724 -409.51972 -409.51972 5.356741 13.828588 -11.485138 13.726772 -409.51972 0 129800 -409.51973 -409.51973 0.93693157 1.1455891 -0.78294593 2.4481515 -409.51973 0 129900 -409.51974 -409.51974 -0.090027635 -0.28254577 0.62439317 -0.61193031 -409.51974 0 130000 -409.51974 -409.51974 -0.0010355932 -0.0016320979 -0.0043066548 0.0028319733 -409.51974 0 130100 -409.51974 -409.51974 -6.8601811e-07 0.00010391146 -0.00016611342 6.0143899e-05 -409.51974 0 130176 -409.51974 -409.51974 -1.0624898e-08 2.612227e-09 -3.0757507e-08 -3.7294128e-09 -409.51974 0 Loop time of 0.323927 on 1 procs for 452 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 = -409.51972472 -409.519735022 -409.519735022 Force two-norm initial, final = 0.0236997 4.26505e-11 Force max component initial, final = 0.0118653 2.63913e-11 Final line search alpha, max atom move = 1 2.63913e-11 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28063 | 0.28063 | 0.28063 | 0.0 | 86.63 Neigh | 0.0018079 | 0.0018079 | 0.0018079 | 0.0 | 0.56 Comm | 0.010145 | 0.010145 | 0.010145 | 0.0 | 3.13 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.03 Modify | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.12 Other | | 0.03087 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130176 -409.53251 -409.53251 -57.904393 9.8806574 -24.627134 -158.9667 -409.53251 0 130200 -409.53263 -409.53263 -7.599549 3.8573209 -15.548076 -11.107892 -409.53263 0 130300 -409.53264 -409.53264 -0.37771745 -1.686897 -0.092599514 0.64634414 -409.53264 0 130400 -409.53264 -409.53264 -1.1760015 -1.4114705 -0.29303291 -1.8235011 -409.53264 0 130500 -409.53264 -409.53264 -0.51755381 0.28436808 -0.87156857 -0.96546095 -409.53264 0 130600 -409.53264 -409.53264 0.0039963592 0.027093913 -0.0055248906 -0.0095799444 -409.53264 0 130700 -409.53264 -409.53264 -0.010171027 0.018087719 -0.035304318 -0.013296481 -409.53264 0 130800 -409.53264 -409.53264 -3.2542156e-05 0.00088937032 -0.0010771618 9.016502e-05 -409.53264 0 130828 -409.53264 -409.53264 -0.00023741742 -0.00028242214 -0.00026254611 -0.00016728401 -409.53264 0 Loop time of 0.528759 on 1 procs for 652 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.532514114 -409.532640071 -409.532640071 Force two-norm initial, final = 0.145717 4.02634e-07 Force max component initial, final = 0.136399 2.42311e-07 Final line search alpha, max atom move = 1 2.42311e-07 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45092 | 0.45092 | 0.45092 | 0.0 | 85.28 Neigh | 0.008266 | 0.008266 | 0.008266 | 0.0 | 1.56 Comm | 0.016415 | 0.016415 | 0.016415 | 0.0 | 3.10 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.12 Other | | 0.05241 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130828 -409.55792 -409.55792 -117.11482 11.075751 -33.125434 -329.29477 -409.55792 0 130900 -409.55841 -409.55841 -5.375847 -12.79586 -4.2242784 0.89259768 -409.55841 0 131000 -409.55842 -409.55842 1.7266545 2.0715961 2.3453344 0.76303303 -409.55842 0 131100 -409.55842 -409.55842 2.6378819 3.8204124 1.3198977 2.7733355 -409.55842 0 131200 -409.55842 -409.55842 -0.3163261 -0.35447789 0.1615441 -0.75604452 -409.55842 0 131300 -409.55842 -409.55842 0.19416698 0.11906538 0.33076963 0.13266594 -409.55842 0 131400 -409.55842 -409.55842 0.034262341 0.013942281 0.013690397 0.075154345 -409.55842 0 131500 -409.55842 -409.55842 0.039995591 0.072970438 0.018289961 0.028726376 -409.55842 0 131600 -409.55842 -409.55842 0.00068653773 0.00043123288 0.0015056912 0.00012268909 -409.55842 0 131700 -409.55842 -409.55842 1.7888543e-07 2.7390316e-07 -6.0963125e-08 3.2371624e-07 -409.55842 0 131800 -409.55842 -409.55842 2.878972e-08 6.6129038e-08 -1.0271851e-08 3.0511974e-08 -409.55842 0 131834 -409.55842 -409.55842 1.0407536e-08 2.5082996e-08 -2.6246155e-09 8.7642265e-09 -409.55842 0 Loop time of 0.967354 on 1 procs for 1006 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 = -409.557919135 -409.558424647 -409.558424647 Force two-norm initial, final = 0.298317 2.33619e-11 Force max component initial, final = 0.28253 2.15179e-11 Final line search alpha, max atom move = 1 2.15179e-11 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84256 | 0.84256 | 0.84256 | 0.0 | 87.10 Neigh | 0.020468 | 0.020468 | 0.020468 | 0.0 | 2.12 Comm | 0.025413 | 0.025413 | 0.025413 | 0.0 | 2.63 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.00093627 | 0.00093627 | 0.00093627 | 0.0 | 0.10 Other | | 0.07778 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15581 ave 15581 max 15581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15581 Ave neighs/atom = 134.319 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 : 131834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131834 -409.59493 -409.59493 -165.65187 36.896977 -34.805748 -499.04684 -409.59493 0 131900 -409.59604 -409.59604 -0.64326832 3.9108744 5.7635775 -11.604257 -409.59604 0 132000 -409.59606 -409.59606 0.0085409333 -0.0861944 0.090275485 0.021541715 -409.59606 0 132100 -409.59606 -409.59606 0.2565787 -0.13790424 0.18652808 0.72111225 -409.59606 0 132200 -409.59606 -409.59606 -0.61888912 -0.52239574 -0.84518342 -0.48908821 -409.59606 0 132300 -409.59606 -409.59606 0.00011356571 -0.001871585 0.00091010821 0.001302174 -409.59606 0 132400 -409.59606 -409.59606 1.7777845e-05 1.757476e-05 -3.5301434e-05 7.1060208e-05 -409.59606 0 132425 -409.59606 -409.59606 -3.7287016e-05 1.6737922e-08 -7.3785318e-05 -3.8092469e-05 -409.59606 0 Loop time of 0.849423 on 1 procs for 591 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.594934684 -409.596063155 -409.596063155 Force two-norm initial, final = 0.450604 7.17736e-08 Force max component initial, final = 0.428127 6.32909e-08 Final line search alpha, max atom move = 1 6.32909e-08 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68802 | 0.68802 | 0.68802 | 0.0 | 81.00 Neigh | 0.049527 | 0.049527 | 0.049527 | 0.0 | 5.83 Comm | 0.032071 | 0.032071 | 0.032071 | 0.0 | 3.78 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.07 Other | | 0.07908 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 132425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132425 -409.64316 -409.64316 -206.85433 82.928856 -31.118734 -672.3731 -409.64316 0 132500 -409.64513 -409.64513 36.009969 -5.095419 55.697975 57.42735 -409.64513 0 132600 -409.64515 -409.64515 0.97060526 -0.33605972 0.6656375 2.582238 -409.64515 0 132700 -409.64515 -409.64515 3.2414621 4.6081282 3.1804009 1.9358573 -409.64515 0 132800 -409.64516 -409.64516 1.6097434 2.1334345 2.5399727 0.1558231 -409.64516 0 132900 -409.64516 -409.64516 1.0199621 0.34285092 0.98588686 1.7311487 -409.64516 0 133000 -409.64516 -409.64516 -0.27005141 -0.25809559 -0.43493398 -0.11712467 -409.64516 0 133087 -409.64516 -409.64516 0.028863607 0.029371153 0.0029793166 0.054240353 -409.64516 0 Loop time of 0.577046 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 = -409.643155825 -409.645155786 -409.645155786 Force two-norm initial, final = 0.607243 5.64568e-05 Force max component initial, final = 0.576728 4.65275e-05 Final line search alpha, max atom move = 1 4.65275e-05 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47839 | 0.47839 | 0.47839 | 0.0 | 82.90 Neigh | 0.020709 | 0.020709 | 0.020709 | 0.0 | 3.59 Comm | 0.018924 | 0.018924 | 0.018924 | 0.0 | 3.28 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.12 Other | | 0.0582 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 133087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133087 -409.70281 -409.70281 -252.22893 118.65764 -27.317118 -848.02733 -409.70281 0 133100 -409.70541 -409.70541 -11.952795 40.482954 -50.609077 -25.732261 -409.70541 0 133200 -409.70595 -409.70595 12.614636 12.244534 11.812822 13.786552 -409.70595 0 133300 -409.70596 -409.70596 0.42471226 0.41111518 0.50078766 0.36223393 -409.70596 0 133400 -409.70596 -409.70596 0.10533722 0.014872418 0.27471531 0.02642393 -409.70596 0 133500 -409.70596 -409.70596 -0.28125766 -0.28282021 -0.24602124 -0.31493153 -409.70596 0 133600 -409.70596 -409.70596 0.0033068273 0.014492185 -0.00086644282 -0.0037052606 -409.70596 0 133700 -409.70596 -409.70596 0.0112007 0.0098996246 0.010341843 0.013360632 -409.70596 0 133800 -409.70596 -409.70596 -0.00021198552 -0.00062412203 8.5990946e-05 -9.7825477e-05 -409.70596 0 133847 -409.70596 -409.70596 -9.9704068e-06 -1.1321372e-05 -1.1375583e-05 -7.2142651e-06 -409.70596 0 Loop time of 0.663697 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 = -409.702814134 -409.705958318 -409.705958318 Force two-norm initial, final = 0.765385 1.70826e-08 Force max component initial, final = 0.727244 9.75316e-09 Final line search alpha, max atom move = 1 9.75316e-09 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54432 | 0.54432 | 0.54432 | 0.0 | 82.01 Neigh | 0.029994 | 0.029994 | 0.029994 | 0.0 | 4.52 Comm | 0.021875 | 0.021875 | 0.021875 | 0.0 | 3.30 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.03 Modify | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 0.12 Other | | 0.06655 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 133847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133847 -409.77453 -409.77453 -307.43402 120.22919 -28.845442 -1013.6858 -409.77453 0 133900 -409.77894 -409.77894 -46.376399 -116.63481 9.7417356 -32.236118 -409.77894 0 134000 -409.77905 -409.77905 1.2814382 -0.54161252 1.2280483 3.1578788 -409.77905 0 134100 -409.77905 -409.77905 0.75718263 0.81146039 0.26495386 1.1951336 -409.77905 0 134200 -409.77905 -409.77905 0.006319005 0.20086157 -0.031846689 -0.15005786 -409.77905 0 134300 -409.77905 -409.77905 0.0048939199 0.019788503 0.017681414 -0.022788157 -409.77905 0 134400 -409.77905 -409.77905 0.0096335055 0.01541618 0.074594758 -0.061110421 -409.77905 0 134500 -409.77905 -409.77905 0.00073680013 -0.0010162303 -0.0046278083 0.007854439 -409.77905 0 134600 -409.77905 -409.77905 0.00097863945 0.00091983294 0.0011681112 0.0008479742 -409.77905 0 134700 -409.77905 -409.77905 -6.7144765e-08 -2.7775505e-08 -5.3597479e-10 -1.7312282e-07 -409.77905 0 134709 -409.77905 -409.77905 3.0868172e-09 -3.3517146e-10 -1.5433027e-09 1.1138926e-08 -409.77905 0 Loop time of 0.722553 on 1 procs for 862 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.774528952 -409.779047646 -409.779047646 Force two-norm initial, final = 0.911913 2.24654e-11 Force max component initial, final = 0.869084 9.55118e-12 Final line search alpha, max atom move = 1 9.55118e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59671 | 0.59671 | 0.59671 | 0.0 | 82.58 Neigh | 0.028729 | 0.028729 | 0.028729 | 0.0 | 3.98 Comm | 0.02385 | 0.02385 | 0.02385 | 0.0 | 3.30 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.03 Modify | 0.00083756 | 0.00083756 | 0.00083756 | 0.0 | 0.12 Other | | 0.07225 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 134709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134709 -409.85873 -409.85873 -362.82821 95.471628 -33.614607 -1150.3416 -409.85873 0 134800 -409.86465 -409.86465 -22.418925 -18.652455 36.345841 -84.95016 -409.86465 0 134900 -409.86468 -409.86468 1.3461382 -0.83909005 2.7486485 2.128856 -409.86468 0 135000 -409.86468 -409.86468 -0.27616492 -0.36513725 -0.14939438 -0.31396314 -409.86468 0 135100 -409.86468 -409.86468 0.0004655299 0.00022736025 -0.00018991702 0.0013591465 -409.86468 0 135200 -409.86468 -409.86468 -1.451783e-05 1.0242124e-05 -1.2829311e-05 -4.0966302e-05 -409.86468 0 135300 -409.86468 -409.86468 -7.8069199e-10 1.2130219e-07 -1.3675291e-07 1.310864e-08 -409.86468 0 135400 -409.86468 -409.86468 -1.5236057e-09 -4.8603821e-09 -1.5463067e-09 1.8358717e-09 -409.86468 0 135405 -409.86468 -409.86468 1.5320406e-09 1.7389532e-09 1.9660682e-10 2.6605619e-09 -409.86468 0 Loop time of 0.626811 on 1 procs for 696 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 = -409.858731106 -409.864680007 -409.864680007 Force two-norm initial, final = 1.03226 4.75798e-12 Force max component initial, final = 0.98594 2.28066e-12 Final line search alpha, max atom move = 1 2.28066e-12 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51517 | 0.51517 | 0.51517 | 0.0 | 82.19 Neigh | 0.027779 | 0.027779 | 0.027779 | 0.0 | 4.43 Comm | 0.020573 | 0.020573 | 0.020573 | 0.0 | 3.28 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 0.12 Other | | 0.06243 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 135405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135405 -409.95487 -409.95487 -402.67585 66.796909 -33.066516 -1241.758 -409.95487 0 135500 -409.96193 -409.96193 -20.070024 -19.57633 -34.325437 -6.3083045 -409.96193 0 135600 -409.96203 -409.96203 0.58012634 0.67288645 -0.34031525 1.4078078 -409.96203 0 135700 -409.96203 -409.96203 -0.013208763 -0.24288729 -0.045591068 0.24885206 -409.96203 0 135800 -409.96203 -409.96203 0.012027568 0.029666601 0.0029967408 0.0034193604 -409.96203 0 135900 -409.96203 -409.96203 -1.1160553e-05 -1.3597849e-05 2.9542713e-06 -2.283808e-05 -409.96203 0 136000 -409.96203 -409.96203 -8.4368936e-08 1.5472586e-06 -1.4796423e-06 -3.2072309e-07 -409.96203 0 136093 -409.96203 -409.96203 -1.8572412e-08 -6.0264029e-08 -1.5359956e-08 1.9906751e-08 -409.96203 0 Loop time of 0.651625 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 = -409.954865821 -409.962027786 -409.962027786 Force two-norm initial, final = 1.11415 6.17549e-11 Force max component initial, final = 1.06391 5.16037e-11 Final line search alpha, max atom move = 1 5.16037e-11 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50849 | 0.50849 | 0.50849 | 0.0 | 78.03 Neigh | 0.056647 | 0.056647 | 0.056647 | 0.0 | 8.69 Comm | 0.022453 | 0.022453 | 0.022453 | 0.0 | 3.45 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00074768 | 0.00074768 | 0.00074768 | 0.0 | 0.11 Other | | 0.06317 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 Neighbor list builds = 122 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 : 136093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136093 -410.0606 -410.0606 -416.18268 44.506178 -16.23993 -1276.8143 -410.0606 0 136100 -410.06624 -410.06624 -30.296358 25.472105 -102.41733 -13.943852 -410.06624 0 136200 -410.06846 -410.06846 -0.76729654 20.757787 -37.040468 13.980791 -410.06846 0 136300 -410.06847 -410.06847 0.69724127 -1.6377745 2.7244969 1.0050014 -410.06847 0 136400 -410.06847 -410.06847 1.647517 4.1372547 0.99714195 -0.1918456 -410.06847 0 136500 -410.06847 -410.06847 -0.31707799 0.5243479 -1.1499344 -0.3256475 -410.06847 0 136600 -410.06847 -410.06847 -0.19375526 -0.40732788 -0.11430219 -0.059635712 -410.06847 0 136700 -410.06847 -410.06847 -0.0064637258 0.018204018 -0.0082840498 -0.029311146 -410.06847 0 136800 -410.06847 -410.06847 -5.8582124e-06 0.00040368179 -0.00040166159 -1.9594839e-05 -410.06847 0 136900 -410.06847 -410.06847 3.4675468e-06 3.4637643e-06 2.8454441e-06 4.0934319e-06 -410.06847 0 136967 -410.06847 -410.06847 -1.2906017e-08 -1.2268465e-08 -1.742342e-08 -9.026166e-09 -410.06847 0 Loop time of 0.78537 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 = -410.060595888 -410.068473606 -410.068473606 Force two-norm initial, final = 1.14722 2.0803e-11 Force max component initial, final = 1.09353 1.49169e-11 Final line search alpha, max atom move = 1 1.49169e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6302 | 0.6302 | 0.6302 | 0.0 | 80.24 Neigh | 0.050006 | 0.050006 | 0.050006 | 0.0 | 6.37 Comm | 0.026543 | 0.026543 | 0.026543 | 0.0 | 3.38 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.02 Modify | 0.00087857 | 0.00087857 | 0.00087857 | 0.0 | 0.11 Other | | 0.07755 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 136967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136967 -410.1713 -410.1713 -400.33208 25.439166 22.090936 -1248.5263 -410.1713 0 137000 -410.17873 -410.17873 65.013098 -65.579731 208.92781 51.691213 -410.17873 0 137100 -410.17917 -410.17917 -0.78075561 -0.75228441 -0.46464756 -1.1253348 -410.17917 0 137200 -410.17917 -410.17917 0.54985297 0.17884925 0.69102419 0.77968548 -410.17917 0 137300 -410.17917 -410.17917 0.13196208 -0.04755028 0.22211498 0.22132154 -410.17917 0 137400 -410.17917 -410.17917 0.045266931 0.032542543 0.060238953 0.043019297 -410.17917 0 137500 -410.17917 -410.17917 5.0615676e-05 -0.00031201892 -0.0007345444 0.0011984104 -410.17917 0 137600 -410.17917 -410.17917 -5.907689e-07 -1.7786964e-06 -2.7377989e-06 2.7441887e-06 -410.17917 0 137700 -410.17917 -410.17917 -2.6190396e-07 -1.5237893e-08 6.0859426e-08 -8.3133341e-07 -410.17917 0 137797 -410.17917 -410.17917 5.1676857e-09 5.9620033e-09 7.0603701e-09 2.4806837e-09 -410.17917 0 Loop time of 0.702821 on 1 procs for 830 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.171296538 -410.179172127 -410.179172127 Force two-norm initial, final = 1.12465 8.45733e-12 Force max component initial, final = 1.0689 6.04241e-12 Final line search alpha, max atom move = 1 6.04241e-12 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5777 | 0.5777 | 0.5777 | 0.0 | 82.20 Neigh | 0.031332 | 0.031332 | 0.031332 | 0.0 | 4.46 Comm | 0.023267 | 0.023267 | 0.023267 | 0.0 | 3.31 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.03 Modify | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.12 Other | | 0.06948 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 70 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 137797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137797 -410.2802 -410.2802 -359.54857 -3.7224948 78.041784 -1152.965 -410.2802 0 137800 -410.28195 -410.28195 688.84123 139.41654 -128.42579 2055.5329 -410.28195 0 137900 -410.28721 -410.28721 -36.59826 -64.211412 -28.432397 -17.150972 -410.28721 0 138000 -410.28725 -410.28725 -1.4650992 -0.53589378 -5.0952844 1.2358806 -410.28725 0 138100 -410.28725 -410.28725 -2.0189607 -2.4465695 -0.5156783 -3.0946342 -410.28725 0 138200 -410.28726 -410.28726 -0.03261706 0.079000024 -0.19806976 0.021218557 -410.28726 0 138300 -410.28726 -410.28726 0.057637851 0.059264003 0.060262834 0.053386716 -410.28726 0 138400 -410.28726 -410.28726 0.0034957467 0.0032693377 0.0027227121 0.0044951902 -410.28726 0 138500 -410.28726 -410.28726 0.00018382597 -8.1093131e-06 -3.7140902e-05 0.00059672812 -410.28726 0 138600 -410.28726 -410.28726 5.363835e-07 6.9568796e-07 7.3797221e-07 1.7549033e-07 -410.28726 0 138700 -410.28726 -410.28726 -2.8843626e-08 -3.1786532e-08 -2.8123751e-08 -2.6620595e-08 -410.28726 0 138784 -410.28726 -410.28726 -1.7145824e-09 -1.6030697e-08 6.9497366e-09 3.937213e-09 -410.28726 0 Loop time of 0.893035 on 1 procs for 987 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 = -410.280198145 -410.28725516 -410.28725516 Force two-norm initial, final = 1.04365 1.55814e-11 Force max component initial, final = 0.986746 1.3713e-11 Final line search alpha, max atom move = 1 1.3713e-11 Iterations, force evaluations = 987 1973 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72034 | 0.72034 | 0.72034 | 0.0 | 80.66 Neigh | 0.052417 | 0.052417 | 0.052417 | 0.0 | 5.87 Comm | 0.030148 | 0.030148 | 0.030148 | 0.0 | 3.38 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.0010211 | 0.0010211 | 0.0010211 | 0.0 | 0.11 Other | | 0.08892 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 Neighbor list builds = 108 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 138784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138784 -410.3792 -410.3792 -301.14949 -53.126698 142.43206 -992.75384 -410.3792 0 138800 -410.38417 -410.38417 -7.1021338 -43.969232 12.993749 9.6690813 -410.38417 0 138900 -410.38471 -410.38471 0.23241456 -0.22837419 0.71367958 0.21193829 -410.38471 0 139000 -410.38472 -410.38472 0.10668444 0.3298317 0.41036969 -0.42014808 -410.38472 0 139100 -410.38472 -410.38472 0.034140765 0.10930455 0.01560046 -0.022482718 -410.38472 0 139200 -410.38472 -410.38472 0.00040021278 0.00018156294 0.00055055817 0.00046851724 -410.38472 0 139300 -410.38472 -410.38472 -1.4559647e-07 -2.5570068e-07 -5.8775803e-08 -1.2231292e-07 -410.38472 0 139359 -410.38472 -410.38472 1.5819717e-09 -1.7350433e-09 -3.5792431e-09 1.0060202e-08 -410.38472 0 Loop time of 0.549562 on 1 procs for 575 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 = -410.379202208 -410.384716154 -410.384716154 Force two-norm initial, final = 0.909135 2.18783e-11 Force max component initial, final = 0.849379 8.60939e-12 Final line search alpha, max atom move = 1 8.60939e-12 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44922 | 0.44922 | 0.44922 | 0.0 | 81.74 Neigh | 0.019078 | 0.019078 | 0.019078 | 0.0 | 3.47 Comm | 0.016198 | 0.016198 | 0.016198 | 0.0 | 2.95 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.11 Other | | 0.06436 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 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 : 139359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139359 -410.4602 -410.4602 -230.10148 -121.58893 206.92905 -775.64457 -410.4602 0 139400 -410.46362 -410.46362 -1.8634516 13.612624 -10.185323 -9.0176565 -410.46362 0 139500 -410.46375 -410.46375 4.4337524 2.7506234 5.6873201 4.8633136 -410.46375 0 139600 -410.46375 -410.46375 1.0188907 1.1129407 1.193496 0.75023555 -410.46375 0 139700 -410.46376 -410.46376 -0.22571035 -0.01871805 -0.079814672 -0.57859832 -410.46376 0 139800 -410.46376 -410.46376 -0.0023251218 -0.0063293266 -0.0051948956 0.0045488568 -410.46376 0 139900 -410.46376 -410.46376 -0.00023298824 0.0017925437 -0.0032059738 0.00071446533 -410.46376 0 140000 -410.46376 -410.46376 -0.00019444307 -0.00078556091 -0.00081445197 0.0010166837 -410.46376 0 140100 -410.46376 -410.46376 1.1978576e-05 3.4796298e-05 -1.0957341e-05 1.2096772e-05 -410.46376 0 140200 -410.46376 -410.46376 1.5929032e-08 1.3981803e-08 5.8409717e-09 2.7964321e-08 -410.46376 0 140213 -410.46376 -410.46376 9.9318769e-09 6.8384277e-09 1.8297102e-08 4.6601008e-09 -410.46376 0 Loop time of 0.71517 on 1 procs for 854 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 = -410.460201128 -410.463755106 -410.463755106 Force two-norm initial, final = 0.734732 1.76368e-11 Force max component initial, final = 0.663466 1.56452e-11 Final line search alpha, max atom move = 1 1.56452e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60136 | 0.60136 | 0.60136 | 0.0 | 84.09 Neigh | 0.021797 | 0.021797 | 0.021797 | 0.0 | 3.05 Comm | 0.021777 | 0.021777 | 0.021777 | 0.0 | 3.05 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.0012901 | 0.0012901 | 0.0012901 | 0.0 | 0.18 Other | | 0.06877 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 140213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140213 -410.5167 -410.5167 -150.13754 -199.47805 265.16038 -516.09494 -410.5167 0 140300 -410.51839 -410.51839 -2.481417 -6.925901 -3.0381586 2.5198088 -410.51839 0 140400 -410.51839 -410.51839 -0.044404334 0.26709609 0.1619131 -0.56222219 -410.51839 0 140500 -410.51839 -410.51839 -0.078540976 -0.076922357 0.0068064315 -0.165507 -410.51839 0 140600 -410.51839 -410.51839 0.001231318 -0.0058530317 0.0043797048 0.0051672809 -410.51839 0 140700 -410.51839 -410.51839 5.2285772e-06 3.5156727e-06 -2.7618411e-06 1.49319e-05 -410.51839 0 140800 -410.51839 -410.51839 7.7959355e-08 5.6882562e-07 2.547212e-07 -5.8966876e-07 -410.51839 0 140839 -410.51839 -410.51839 2.0795939e-08 2.4296008e-08 2.2451102e-08 1.5640708e-08 -410.51839 0 Loop time of 0.507296 on 1 procs for 626 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 = -410.516700022 -410.518394124 -410.518394124 Force two-norm initial, final = 0.55034 3.92546e-11 Force max component initial, final = 0.441376 2.0778e-11 Final line search alpha, max atom move = 1 2.0778e-11 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41808 | 0.41808 | 0.41808 | 0.0 | 82.41 Neigh | 0.021618 | 0.021618 | 0.021618 | 0.0 | 4.26 Comm | 0.015759 | 0.015759 | 0.015759 | 0.0 | 3.11 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00055146 | 0.00055146 | 0.00055146 | 0.0 | 0.11 Other | | 0.05118 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 140839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140839 -410.54553 -410.54553 -68.707051 -274.58091 311.07668 -242.61693 -410.54553 0 140900 -410.54599 -410.54599 -4.8061204 -6.3701694 -5.8495806 -2.1986114 -410.54599 0 141000 -410.546 -410.546 0.80555567 3.4699771 -0.048241252 -1.0050688 -410.546 0 141100 -410.546 -410.546 0.51740167 0.50121537 0.96734304 0.083646601 -410.546 0 141200 -410.546 -410.546 -0.10444843 -0.27155094 0.087590867 -0.12938523 -410.546 0 141300 -410.546 -410.546 -0.009259184 -0.01373171 -0.010814369 -0.003231473 -410.546 0 141400 -410.546 -410.546 3.5791645e-05 0.00068244844 -2.2120778e-05 -0.00055295272 -410.546 0 141500 -410.546 -410.546 0.00076758855 0.00072025448 0.00030672889 0.0012757823 -410.546 0 141600 -410.546 -410.546 -4.2937957e-07 -1.0936576e-06 -1.233214e-06 1.0387329e-06 -410.546 0 141700 -410.546 -410.546 -6.1973429e-09 -1.4718406e-08 -1.1874749e-09 -2.6861474e-09 -410.546 0 Loop time of 0.68701 on 1 procs for 861 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.545525696 -410.546001261 -410.546001261 Force two-norm initial, final = 0.419649 1.52779e-11 Force max component initial, final = 0.26601 1.2588e-11 Final line search alpha, max atom move = 1 1.2588e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58243 | 0.58243 | 0.58243 | 0.0 | 84.78 Neigh | 0.016961 | 0.016961 | 0.016961 | 0.0 | 2.47 Comm | 0.021342 | 0.021342 | 0.021342 | 0.0 | 3.11 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00078344 | 0.00078344 | 0.00078344 | 0.0 | 0.11 Other | | 0.06535 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15579 ave 15579 max 15579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15579 Ave neighs/atom = 134.302 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 : 141700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141700 -410.54784 -410.54784 3.3106337 -335.44271 340.13823 5.2363847 -410.54784 0 141800 -410.54795 -410.54795 -0.14749591 0.42098976 0.49074128 -1.3542188 -410.54795 0 141900 -410.54795 -410.54795 -0.15788791 -0.42138734 -0.48440544 0.43212906 -410.54795 0 142000 -410.54795 -410.54795 -0.043914256 -0.016846236 -0.072518596 -0.042377937 -410.54795 0 142100 -410.54795 -410.54795 0.013578227 0.025666636 0.0029192283 0.012148816 -410.54795 0 142200 -410.54795 -410.54795 -4.1558286e-06 2.4286939e-07 -3.4282405e-06 -9.2821146e-06 -410.54795 0 142230 -410.54795 -410.54795 -1.1351447e-07 -1.6499844e-07 -1.4744207e-07 -2.8102886e-08 -410.54795 0 Loop time of 0.391086 on 1 procs for 530 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 = -410.547844075 -410.547947715 -410.547947715 Force two-norm initial, final = 0.409004 1.91087e-10 Force max component initial, final = 0.290846 1.41128e-10 Final line search alpha, max atom move = 1 1.41128e-10 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34007 | 0.34007 | 0.34007 | 0.0 | 86.96 Neigh | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.18 Comm | 0.012347 | 0.012347 | 0.012347 | 0.0 | 3.16 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.13 Other | | 0.03738 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 142230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142230 -410.52193 -410.52193 66.834642 8.5375124 -44.54493 236.51134 -410.52193 0 142300 -410.52228 -410.52228 -0.67242234 0.32370134 -4.4040885 2.0631202 -410.52228 0 142400 -410.52228 -410.52228 -0.38585465 -0.54480072 0.57051168 -1.1832749 -410.52228 0 142500 -410.52228 -410.52228 -0.00025079197 -0.00024069822 -0.0024581702 0.0019464925 -410.52228 0 142600 -410.52228 -410.52228 -2.1693936e-06 -3.1790235e-06 -6.7326886e-07 -2.6558886e-06 -410.52228 0 142647 -410.52228 -410.52228 -1.9419229e-06 -1.7252062e-06 -2.1510673e-06 -1.9494951e-06 -410.52228 0 Loop time of 0.342625 on 1 procs for 417 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.521928057 -410.522280983 -410.522280983 Force two-norm initial, final = 0.220661 2.92182e-09 Force max component initial, final = 0.202237 1.83954e-09 Final line search alpha, max atom move = 1 1.83954e-09 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28334 | 0.28334 | 0.28334 | 0.0 | 82.70 Neigh | 0.012841 | 0.012841 | 0.012841 | 0.0 | 3.75 Comm | 0.010942 | 0.010942 | 0.010942 | 0.0 | 3.19 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.11 Other | | 0.03506 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 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 : 142647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142647 -410.49792 -410.49792 75.02791 -363.59337 331.46429 257.21281 -410.49792 0 142700 -410.49837 -410.49837 -3.5610954 -4.0653759 -2.3950583 -4.222852 -410.49837 0 142800 -410.49838 -410.49838 -0.010349965 0.55321944 0.24253308 -0.82680242 -410.49838 0 142900 -410.49838 -410.49838 0.0069161198 0.012073451 0.0042102529 0.0044646557 -410.49838 0 143000 -410.49838 -410.49838 5.9160727e-06 -0.00075610126 -0.00092812763 0.0017019771 -410.49838 0 143100 -410.49838 -410.49838 -7.4290515e-09 6.847509e-08 2.8901216e-08 -1.1966346e-07 -410.49838 0 143145 -410.49838 -410.49838 1.1503931e-08 8.8621269e-09 6.5507479e-09 1.9098917e-08 -410.49838 0 Loop time of 0.397548 on 1 procs for 498 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 = -410.497922274 -410.498377866 -410.498377866 Force two-norm initial, final = 0.481488 1.93962e-11 Force max component initial, final = 0.310918 1.63307e-11 Final line search alpha, max atom move = 1 1.63307e-11 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33627 | 0.33627 | 0.33627 | 0.0 | 84.59 Neigh | 0.007772 | 0.007772 | 0.007772 | 0.0 | 1.95 Comm | 0.013603 | 0.013603 | 0.013603 | 0.0 | 3.42 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00047445 | 0.00047445 | 0.00047445 | 0.0 | 0.12 Other | | 0.03933 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 143145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143145 -410.46008 -410.46008 108.0328 -370.46882 320.23488 374.33234 -410.46008 0 143200 -410.46094 -410.46094 -3.3298334 -7.0588681 -1.7734664 -1.1571657 -410.46094 0 143300 -410.46095 -410.46095 -1.2035896 -0.68515618 -2.4221452 -0.50346742 -410.46095 0 143400 -410.46095 -410.46095 -0.044903202 0.19761389 -0.17779218 -0.15453131 -410.46095 0 143500 -410.46095 -410.46095 -0.14168096 -0.15211364 -0.14597693 -0.12695231 -410.46095 0 143600 -410.46095 -410.46095 0.0015563335 0.0067396164 7.014379e-05 -0.0021407598 -410.46095 0 143700 -410.46095 -410.46095 3.3348112e-05 0.00010410042 5.1466225e-05 -5.5522308e-05 -410.46095 0 143800 -410.46095 -410.46095 -5.3192567e-09 -7.1677487e-09 -2.0648413e-09 -6.7251801e-09 -410.46095 0 143819 -410.46095 -410.46095 2.6529368e-08 1.1229359e-08 3.7913808e-08 3.0444936e-08 -410.46095 0 Loop time of 0.548925 on 1 procs for 674 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 = -410.460078927 -410.460949539 -410.460949539 Force two-norm initial, final = 0.540461 4.3715e-11 Force max component initial, final = 0.320118 3.2418e-11 Final line search alpha, max atom move = 1 3.2418e-11 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45454 | 0.45454 | 0.45454 | 0.0 | 82.81 Neigh | 0.019289 | 0.019289 | 0.019289 | 0.0 | 3.51 Comm | 0.018751 | 0.018751 | 0.018751 | 0.0 | 3.42 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.03 Modify | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.11 Other | | 0.05559 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 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 : 143819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143819 -410.41562 -410.41562 131.02452 -336.24918 292.32516 436.99758 -410.41562 0 143900 -410.41673 -410.41673 4.03476 -1.1546114 -8.1439679 21.402859 -410.41673 0 144000 -410.41673 -410.41673 0.37604747 -0.0014787019 -0.29086126 1.4204824 -410.41673 0 144100 -410.41673 -410.41673 0.59452706 0.82474472 0.51910841 0.43972805 -410.41673 0 144200 -410.41673 -410.41673 0.38893948 0.69552969 1.410284 -0.93899521 -410.41673 0 144300 -410.41673 -410.41673 -0.0082490503 -0.059344844 -0.013410243 0.048007936 -410.41673 0 144400 -410.41673 -410.41673 -0.00070353183 -0.0013673189 -0.00068761024 -5.566632e-05 -410.41673 0 144500 -410.41673 -410.41673 -7.9812307e-05 -0.0001232448 -8.312439e-05 -3.3067735e-05 -410.41673 0 144600 -410.41673 -410.41673 -9.4821385e-09 -2.5395925e-09 6.9701427e-09 -3.2876966e-08 -410.41673 0 144664 -410.41673 -410.41673 -1.8584175e-09 8.6645457e-09 -8.2250643e-10 -1.3417292e-08 -410.41673 0 Loop time of 0.653672 on 1 procs for 845 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 = -410.415620501 -410.416734639 -410.416734639 Force two-norm initial, final = 0.551378 1.72665e-11 Force max component initial, final = 0.373735 1.14736e-11 Final line search alpha, max atom move = 1 1.14736e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54928 | 0.54928 | 0.54928 | 0.0 | 84.03 Neigh | 0.017045 | 0.017045 | 0.017045 | 0.0 | 2.61 Comm | 0.022279 | 0.022279 | 0.022279 | 0.0 | 3.41 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 0.12 Other | | 0.06416 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 144664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144664 -410.37067 -410.37067 153.53272 -250.44752 252.92003 458.12563 -410.37067 0 144700 -410.37174 -410.37174 12.33393 13.859496 8.0172625 15.125033 -410.37174 0 144800 -410.3718 -410.3718 -0.78785196 2.7963247 -2.8774318 -2.2824488 -410.3718 0 144900 -410.3718 -410.3718 0.0011154569 0.067952482 -0.024608342 -0.03999777 -410.3718 0 145000 -410.3718 -410.3718 0.22555688 0.23474199 0.31500893 0.12691973 -410.3718 0 145100 -410.3718 -410.3718 -4.6275385e-05 2.0716235e-05 -0.00011504727 -4.4495121e-05 -410.3718 0 145200 -410.3718 -410.3718 -3.537434e-08 1.7396561e-05 -3.309154e-05 1.5588857e-05 -410.3718 0 145300 -410.3718 -410.3718 -1.6641374e-09 -4.308137e-09 -8.0559514e-09 7.3716764e-09 -410.3718 0 145400 -410.3718 -410.3718 1.079364e-08 1.690905e-08 -6.4075693e-08 7.9547563e-08 -410.3718 0 145443 -410.3718 -410.3718 -4.4667944e-09 4.9730289e-09 -8.4597974e-11 -1.8288814e-08 -410.3718 0 Loop time of 0.64777 on 1 procs for 779 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 = -410.370666709 -410.371801235 -410.371801235 Force two-norm initial, final = 0.515682 1.80795e-11 Force max component initial, final = 0.39184 1.56412e-11 Final line search alpha, max atom move = 1 1.56412e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5416 | 0.5416 | 0.5416 | 0.0 | 83.61 Neigh | 0.019772 | 0.019772 | 0.019772 | 0.0 | 3.05 Comm | 0.020759 | 0.020759 | 0.020759 | 0.0 | 3.20 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 0.11 Other | | 0.06477 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 145443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145443 -410.33001 -410.33001 175.30915 -123.06043 207.02998 441.95791 -410.33001 0 145500 -410.33097 -410.33097 -10.093416 -17.00706 3.488048 -16.761237 -410.33097 0 145600 -410.33098 -410.33098 -1.2162093 0.8336235 -2.5668314 -1.9154199 -410.33098 0 145700 -410.33098 -410.33098 -0.55203964 -1.2264072 -0.57324962 0.14353791 -410.33098 0 145800 -410.33098 -410.33098 -1.573601 -1.6604537 -1.0830419 -1.9773076 -410.33098 0 145900 -410.33098 -410.33098 0.0037457027 0.0033671661 0.003777592 0.00409235 -410.33098 0 146000 -410.33098 -410.33098 -4.6427729e-05 0.00026051855 -0.00022466832 -0.00017513342 -410.33098 0 146100 -410.33098 -410.33098 -4.0728227e-07 -4.5577934e-08 -1.0609958e-06 -1.1527306e-07 -410.33098 0 146129 -410.33098 -410.33098 -8.8494085e-08 -3.4237582e-08 -7.8078939e-09 -2.2343678e-07 -410.33098 0 Loop time of 0.538085 on 1 procs for 686 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 = -410.330007988 -410.330980415 -410.330980415 Force two-norm initial, final = 0.44951 3.93402e-10 Force max component initial, final = 0.378054 1.91118e-10 Final line search alpha, max atom move = 1 1.91118e-10 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45418 | 0.45418 | 0.45418 | 0.0 | 84.41 Neigh | 0.014149 | 0.014149 | 0.014149 | 0.0 | 2.63 Comm | 0.016912 | 0.016912 | 0.016912 | 0.0 | 3.14 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00058818 | 0.00058818 | 0.00058818 | 0.0 | 0.11 Other | | 0.05214 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 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 : 146129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146129 -410.29707 -410.29707 182.36888 3.6602474 156.82906 386.61732 -410.29707 0 146200 -410.29775 -410.29775 -3.5186092 -8.8426834 -5.3299295 3.6167854 -410.29775 0 146300 -410.29776 -410.29776 -1.3096282 -0.086402534 -2.3503582 -1.4921237 -410.29776 0 146400 -410.29776 -410.29776 -0.044295805 -0.033597348 -0.23770701 0.13841694 -410.29776 0 146460 -410.29776 -410.29776 -0.044318645 -0.0094082347 -0.053294211 -0.070253488 -410.29776 0 Loop time of 0.299103 on 1 procs for 331 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.297072402 -410.297761381 -410.297761381 Force two-norm initial, final = 0.372611 7.64837e-05 Force max component initial, final = 0.330758 6.01022e-05 Final line search alpha, max atom move = 1 6.01022e-05 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2478 | 0.2478 | 0.2478 | 0.0 | 82.85 Neigh | 0.012506 | 0.012506 | 0.012506 | 0.0 | 4.18 Comm | 0.0095572 | 0.0095572 | 0.0095572 | 0.0 | 3.20 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.03 Modify | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.11 Other | | 0.02882 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 146460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146460 -410.27424 -410.27424 155.26152 73.559494 101.09987 291.1252 -410.27424 0 146500 -410.27458 -410.27458 0.95318638 9.918877 -3.6565383 -3.4027795 -410.27458 0 146600 -410.2746 -410.2746 0.92436008 2.0683581 0.60446391 0.10025826 -410.2746 0 146700 -410.2746 -410.2746 0.21738983 0.20473796 0.35102285 0.096408691 -410.2746 0 146800 -410.2746 -410.2746 0.22523948 0.1834788 0.3873173 0.10492235 -410.2746 0 146900 -410.2746 -410.2746 -0.0018737288 -0.0018069704 -0.0018569539 -0.0019572621 -410.2746 0 147000 -410.2746 -410.2746 -1.1321021e-05 -2.4269264e-05 -2.4089282e-05 1.4395482e-05 -410.2746 0 147077 -410.2746 -410.2746 4.3141472e-06 4.0444537e-06 8.1348858e-06 7.6310222e-07 -410.2746 0 Loop time of 0.508353 on 1 procs for 617 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 = -410.274238813 -410.274596112 -410.274596112 Force two-norm initial, final = 0.281106 7.85192e-09 Force max component initial, final = 0.249097 6.96145e-09 Final line search alpha, max atom move = 1 6.96145e-09 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43 | 0.43 | 0.43 | 0.0 | 84.59 Neigh | 0.0093372 | 0.0093372 | 0.0093372 | 0.0 | 1.84 Comm | 0.017124 | 0.017124 | 0.017124 | 0.0 | 3.37 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.0011811 | 0.0011811 | 0.0011811 | 0.0 | 0.23 Other | | 0.0506 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 147077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147077 -410.26297 -410.26297 87.703769 60.884631 38.767478 163.4592 -410.26297 0 147100 -410.26305 -410.26305 -4.6149156 -5.6636122 -5.1030084 -3.0781261 -410.26305 0 147200 -410.26306 -410.26306 -0.66606361 -1.1489208 -0.62875351 -0.22051651 -410.26306 0 147300 -410.26306 -410.26306 -1.0051197 -1.8136517 -0.58093961 -0.62076767 -410.26306 0 147400 -410.26306 -410.26306 -0.66807544 -0.68756636 -0.65048117 -0.6661788 -410.26306 0 147500 -410.26306 -410.26306 0.037453149 0.20342469 -0.13295438 0.04188914 -410.26306 0 147600 -410.26306 -410.26306 0.00013892597 -5.0739969e-05 0.00024343242 0.00022408545 -410.26306 0 147700 -410.26306 -410.26306 1.8673647e-05 0.00011039075 -7.0811797e-05 1.6441986e-05 -410.26306 0 147800 -410.26306 -410.26306 1.4634751e-07 4.0020853e-07 2.4408241e-07 -2.0524841e-07 -410.26306 0 147900 -410.26306 -410.26306 4.9769523e-09 -6.0860304e-09 1.2950671e-09 1.972182e-08 -410.26306 0 147905 -410.26306 -410.26306 -2.6056086e-09 -8.7705759e-09 3.0884533e-09 -2.1347031e-09 -410.26306 0 Loop time of 0.659344 on 1 procs for 828 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 = -410.262972171 -410.263064006 -410.263064006 Force two-norm initial, final = 0.156714 1.42686e-11 Force max component initial, final = 0.139878 7.50557e-12 Final line search alpha, max atom move = 1 7.50557e-12 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56191 | 0.56191 | 0.56191 | 0.0 | 85.22 Neigh | 0.010488 | 0.010488 | 0.010488 | 0.0 | 1.59 Comm | 0.020451 | 0.020451 | 0.020451 | 0.0 | 3.10 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.03 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.12 Other | | 0.06552 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 147905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147905 -410.2636 -410.2636 -2.9849593 -0.93358702 -26.688654 18.667363 -410.2636 0 148000 -410.26362 -410.26362 -1.3764621 -1.3126352 -1.2324936 -1.5842573 -410.26362 0 148100 -410.26362 -410.26362 0.067183598 -0.017883857 0.11151515 0.10791951 -410.26362 0 148200 -410.26362 -410.26362 -0.00057771359 -0.0026366667 0.0013582351 -0.00045470916 -410.26362 0 148300 -410.26362 -410.26362 1.3223213e-07 6.6382325e-06 6.4834717e-06 -1.2725008e-05 -410.26362 0 148400 -410.26362 -410.26362 -3.0712963e-09 -6.9941601e-09 -7.3668852e-09 5.1471563e-09 -410.26362 0 148410 -410.26362 -410.26362 -6.759589e-09 -1.0085584e-08 -1.8366488e-08 8.1733049e-09 -410.26362 0 Loop time of 0.386677 on 1 procs for 505 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 = -410.263598567 -410.263615884 -410.263615884 Force two-norm initial, final = 0.0341115 2.11998e-11 Force max component initial, final = 0.0228399 1.57181e-11 Final line search alpha, max atom move = 1 1.57181e-11 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33422 | 0.33422 | 0.33422 | 0.0 | 86.43 Neigh | 0.0015178 | 0.0015178 | 0.0015178 | 0.0 | 0.39 Comm | 0.011809 | 0.011809 | 0.011809 | 0.0 | 3.05 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.02 Modify | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.12 Other | | 0.03859 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 148410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148410 -410.2753 -410.2753 -84.00594 -38.910958 -87.610578 -125.49629 -410.2753 0 148500 -410.27546 -410.27546 0.84294974 0.47789294 1.4864103 0.56454603 -410.27546 0 148600 -410.27546 -410.27546 0.46994801 1.1123367 1.0220104 -0.72450308 -410.27546 0 148700 -410.27546 -410.27546 0.54314652 0.55007697 0.64297351 0.43638907 -410.27546 0 148800 -410.27546 -410.27546 0.041376152 0.039961775 0.12593528 -0.041768595 -410.27546 0 148900 -410.27546 -410.27546 -0.0024441525 0.021951811 0.01491943 -0.044203698 -410.27546 0 149000 -410.27546 -410.27546 -5.9070637e-05 0.00011823317 0.00011194447 -0.00040738955 -410.27546 0 149100 -410.27546 -410.27546 -1.9383976e-06 2.5826431e-05 3.9053797e-05 -7.069542e-05 -410.27546 0 149200 -410.27546 -410.27546 -1.6245454e-08 2.5668735e-08 -6.8135304e-08 -6.2697936e-09 -410.27546 0 149252 -410.27546 -410.27546 -5.0862418e-09 -6.1938878e-09 -8.9998706e-11 -8.9748389e-09 -410.27546 0 Loop time of 0.677613 on 1 procs for 842 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.275296322 -410.275463888 -410.275463888 Force two-norm initial, final = 0.146979 1.19396e-11 Force max component initial, final = 0.107398 7.68036e-12 Final line search alpha, max atom move = 1 7.68036e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58111 | 0.58111 | 0.58111 | 0.0 | 85.76 Neigh | 0.0064197 | 0.0064197 | 0.0064197 | 0.0 | 0.95 Comm | 0.021034 | 0.021034 | 0.021034 | 0.0 | 3.10 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.03 Modify | 0.00079179 | 0.00079179 | 0.00079179 | 0.0 | 0.12 Other | | 0.06807 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149252 -410.2966 -410.2966 -135.00821 -6.6430069 -140.56648 -257.81515 -410.2966 0 149300 -410.29705 -410.29705 14.11885 16.610051 -3.3140406 29.060539 -410.29705 0 149400 -410.29707 -410.29707 -3.3698652 0.53459193 -10.25757 -0.38661747 -410.29707 0 149500 -410.29707 -410.29707 -0.7734883 -2.061889 -0.94880319 0.69022725 -410.29707 0 149600 -410.29707 -410.29707 -0.58243893 0.081389085 0.32264752 -2.1513534 -410.29707 0 149700 -410.29707 -410.29707 0.070579903 -0.016230253 0.046469197 0.18150077 -410.29707 0 149800 -410.29707 -410.29707 -2.2296071e-06 0.00019038486 -4.8392567e-05 -0.00014868111 -410.29707 0 149900 -410.29707 -410.29707 -1.4747505e-06 3.4980842e-05 -6.6376462e-05 2.6971369e-05 -410.29707 0 150000 -410.29707 -410.29707 4.6563335e-07 2.1080192e-07 7.0862541e-07 4.7747271e-07 -410.29707 0 150048 -410.29707 -410.29707 3.5519675e-09 8.8420442e-09 6.2070888e-10 1.1931494e-09 -410.29707 0 Loop time of 0.670585 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 = -410.296596673 -410.29706867 -410.29706867 Force two-norm initial, final = 0.267441 9.67754e-12 Force max component initial, final = 0.220621 7.56546e-12 Final line search alpha, max atom move = 1 7.56546e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55225 | 0.55225 | 0.55225 | 0.0 | 82.35 Neigh | 0.030838 | 0.030838 | 0.030838 | 0.0 | 4.60 Comm | 0.022061 | 0.022061 | 0.022061 | 0.0 | 3.29 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.03 Modify | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 0.12 Other | | 0.06446 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 74 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150048 -410.32585 -410.32585 -160.71651 79.949019 -188.19219 -373.90636 -410.32585 0 150100 -410.32666 -410.32666 19.16214 -31.290111 30.509778 58.266752 -410.32666 0 150200 -410.32669 -410.32669 -4.0936123 -5.1155073 -0.60056731 -6.5647624 -410.32669 0 150300 -410.32669 -410.32669 2.0818564 3.9942725 -0.50370239 2.7549989 -410.32669 0 150400 -410.32669 -410.32669 -0.21908691 -0.9831677 0.31575654 0.01015042 -410.32669 0 150500 -410.32669 -410.32669 -0.046968502 -0.018536378 -0.11313155 -0.0092375818 -410.32669 0 150600 -410.32669 -410.32669 -0.01642978 -0.017200669 -0.028986698 -0.003101973 -410.32669 0 150700 -410.32669 -410.32669 -0.0668707 -0.044894453 -0.10826697 -0.047450673 -410.32669 0 150800 -410.32669 -410.32669 0.00067348056 -0.0067377509 -0.0026118992 0.011370092 -410.32669 0 150900 -410.32669 -410.32669 2.1768048e-08 -4.621371e-07 6.7660145e-08 4.597811e-07 -410.32669 0 151000 -410.32669 -410.32669 1.6175817e-08 1.6960519e-08 1.0629665e-08 2.0937266e-08 -410.32669 0 151005 -410.32669 -410.32669 -3.3632846e-09 2.8597312e-09 -4.3063292e-09 -8.643256e-09 -410.32669 0 Loop time of 0.752137 on 1 procs for 957 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.325846664 -410.326692683 -410.326692683 Force two-norm initial, final = 0.382797 9.963e-12 Force max component initial, final = 0.319929 7.3958e-12 Final line search alpha, max atom move = 1 7.3958e-12 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63469 | 0.63469 | 0.63469 | 0.0 | 84.39 Neigh | 0.020205 | 0.020205 | 0.020205 | 0.0 | 2.69 Comm | 0.023852 | 0.023852 | 0.023852 | 0.0 | 3.17 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.03 Modify | 0.00091743 | 0.00091743 | 0.00091743 | 0.0 | 0.12 Other | | 0.07226 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 151005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151005 -410.36101 -410.36101 -173.64207 175.13473 -233.34887 -462.71209 -410.36101 0 151100 -410.36219 -410.36219 -3.3331668 -0.029739127 -3.6707432 -6.2990181 -410.36219 0 151200 -410.3622 -410.3622 -3.4549589 -3.6466071 -0.82925958 -5.8890101 -410.3622 0 151300 -410.36221 -410.36221 -1.6122383 -0.45275842 -0.3212427 -4.0627139 -410.36221 0 151400 -410.36221 -410.36221 -0.26595759 -1.7430776 1.3130362 -0.36783141 -410.36221 0 151500 -410.36221 -410.36221 -0.071377839 -0.092342939 -0.060153644 -0.061636935 -410.36221 0 151600 -410.36221 -410.36221 -0.0018924081 0.0072095516 -0.010808237 -0.0020785391 -410.36221 0 151700 -410.36221 -410.36221 -0.0073202508 0.00019843802 -0.01200773 -0.01015146 -410.36221 0 151800 -410.36221 -410.36221 -4.8558076e-09 -5.5898661e-08 -6.3563336e-08 1.0489457e-07 -410.36221 0 151900 -410.36221 -410.36221 1.4610327e-08 -9.7837652e-09 2.3592627e-08 3.0022118e-08 -410.36221 0 151915 -410.36221 -410.36221 6.4761817e-09 1.3214851e-08 1.0686596e-08 -4.4729025e-09 -410.36221 0 Loop time of 0.728865 on 1 procs for 910 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.361014162 -410.362206946 -410.362206946 Force two-norm initial, final = 0.486378 1.5895e-11 Force max component initial, final = 0.395862 1.1302e-11 Final line search alpha, max atom move = 1 1.1302e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60458 | 0.60458 | 0.60458 | 0.0 | 82.95 Neigh | 0.030323 | 0.030323 | 0.030323 | 0.0 | 4.16 Comm | 0.023332 | 0.023332 | 0.023332 | 0.0 | 3.20 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00082231 | 0.00082231 | 0.00082231 | 0.0 | 0.11 Other | | 0.06964 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 151915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151915 -410.39889 -410.39889 -174.81756 249.94697 -274.69704 -499.7026 -410.39889 0 152000 -410.40022 -410.40022 10.934416 47.271195 8.102249 -22.570195 -410.40022 0 152100 -410.40024 -410.40024 4.1641748 2.2856161 6.633896 3.5730123 -410.40024 0 152200 -410.40024 -410.40024 -0.02066309 0.35471709 -0.19310778 -0.22359858 -410.40024 0 152300 -410.40024 -410.40024 0.035977922 0.048551861 0.018801831 0.040580073 -410.40024 0 152400 -410.40024 -410.40024 0.0018678739 0.0019186434 0.0023371449 0.0013478335 -410.40024 0 152500 -410.40024 -410.40024 9.6904123e-08 5.2043919e-07 -5.6405443e-08 -1.7332137e-07 -410.40024 0 152553 -410.40024 -410.40024 -2.6864984e-08 1.2513653e-07 3.2417276e-08 -2.3814876e-07 -410.40024 0 Loop time of 0.538616 on 1 procs for 638 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 = -410.398892375 -410.400239098 -410.400239098 Force two-norm initial, final = 0.54975 2.85833e-10 Force max component initial, final = 0.427444 2.03735e-10 Final line search alpha, max atom move = 1 2.03735e-10 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43712 | 0.43712 | 0.43712 | 0.0 | 81.16 Neigh | 0.032046 | 0.032046 | 0.032046 | 0.0 | 5.95 Comm | 0.017713 | 0.017713 | 0.017713 | 0.0 | 3.29 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 0.11 Other | | 0.05101 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 152553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152553 -410.43436 -410.43436 -153.82183 301.89776 -307.04822 -456.31502 -410.43436 0 152600 -410.43547 -410.43547 -12.023895 31.424856 -48.902863 -18.593677 -410.43547 0 152700 -410.4355 -410.4355 0.12369847 0.13955248 -0.46125689 0.69279982 -410.4355 0 152800 -410.4355 -410.4355 0.12325499 -0.095705931 0.29223609 0.17323481 -410.4355 0 152900 -410.4355 -410.4355 0.20195496 0.056018403 0.29586695 0.25397953 -410.4355 0 153000 -410.4355 -410.4355 2.3212956e-06 0.00015292626 -2.3236573e-05 -0.0001227258 -410.4355 0 153100 -410.4355 -410.4355 7.5842827e-09 4.9240382e-08 -4.1899703e-08 1.541217e-08 -410.4355 0 153170 -410.4355 -410.4355 -1.2657383e-08 -1.2271782e-08 -1.460944e-08 -1.1090927e-08 -410.4355 0 Loop time of 0.653276 on 1 procs for 617 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 = -410.43436079 -410.435502884 -410.435502884 Force two-norm initial, final = 0.550467 2.37645e-11 Force max component initial, final = 0.39027 1.24955e-11 Final line search alpha, max atom move = 1 1.24955e-11 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52509 | 0.52509 | 0.52509 | 0.0 | 80.38 Neigh | 0.019954 | 0.019954 | 0.019954 | 0.0 | 3.05 Comm | 0.015534 | 0.015534 | 0.015534 | 0.0 | 2.38 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 0.08 Other | | 0.09203 | | | 14.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 153170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153170 -410.46036 -410.46036 -101.53933 335.4373 -324.57052 -315.48475 -410.46036 0 153200 -410.46093 -410.46093 12.906662 15.77801 15.133013 7.8089639 -410.46093 0 153300 -410.46098 -410.46098 0.71448631 1.423105 0.22437623 0.49597764 -410.46098 0 153400 -410.46098 -410.46098 -0.77268925 -0.93612609 -1.3023085 -0.079633151 -410.46098 0 153500 -410.46098 -410.46098 -0.179134 -0.17164025 -0.17582441 -0.18993736 -410.46098 0 153600 -410.46098 -410.46098 -0.010117507 -0.014900413 -0.021624626 0.0061725197 -410.46098 0 153700 -410.46098 -410.46098 -0.015208555 -0.052310789 0.013430212 -0.0067450873 -410.46098 0 153765 -410.46098 -410.46098 0.0018138434 -0.00022480022 0.0014701005 0.0041962299 -410.46098 0 Loop time of 0.490663 on 1 procs for 595 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.4603627 -410.460981031 -410.460981031 Force two-norm initial, final = 0.48958 3.91978e-06 Force max component initial, final = 0.286848 3.58871e-06 Final line search alpha, max atom move = 1 3.58871e-06 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40597 | 0.40597 | 0.40597 | 0.0 | 82.74 Neigh | 0.021023 | 0.021023 | 0.021023 | 0.0 | 4.28 Comm | 0.015762 | 0.015762 | 0.015762 | 0.0 | 3.21 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00059223 | 0.00059223 | 0.00059223 | 0.0 | 0.12 Other | | 0.0472 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 153765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153765 -410.46905 -410.46905 -18.975167 345.9462 -322.79505 -80.076647 -410.46905 0 153800 -410.4692 -410.4692 -1.4295809 -2.452625 -1.6436355 -0.19248236 -410.4692 0 153900 -410.46921 -410.46921 -3.0499672 5.375885 -0.93119655 -13.59459 -410.46921 0 154000 -410.46921 -410.46921 -0.23495294 -0.25960696 -0.65564409 0.21039224 -410.46921 0 154100 -410.46921 -410.46921 -0.62648822 -1.1358372 0.48695958 -1.230587 -410.46921 0 154200 -410.46921 -410.46921 -0.024067171 -0.024598897 -0.026141038 -0.021461576 -410.46921 0 154216 -410.46921 -410.46921 -0.013159137 0.0076048377 0.0074361936 -0.054518443 -410.46921 0 Loop time of 0.347195 on 1 procs for 451 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.469054001 -410.469210243 -410.469210243 Force two-norm initial, final = 0.411621 4.81297e-05 Force max component initial, final = 0.295808 4.66185e-05 Final line search alpha, max atom move = 1 4.66185e-05 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29217 | 0.29217 | 0.29217 | 0.0 | 84.15 Neigh | 0.010225 | 0.010225 | 0.010225 | 0.0 | 2.95 Comm | 0.011012 | 0.011012 | 0.011012 | 0.0 | 3.17 Output | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.03 Modify | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.11 Other | | 0.0333 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 154216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154216 -410.45402 -410.45402 84.372518 326.48691 -299.68558 226.31622 -410.45402 0 154300 -410.45436 -410.45436 -3.1371662 -5.289473 0.46560537 -4.5876309 -410.45436 0 154400 -410.45436 -410.45436 0.70550493 2.2343285 -0.87117955 0.75336579 -410.45436 0 154500 -410.45436 -410.45436 -0.28053887 -0.60848399 0.27702894 -0.51016154 -410.45436 0 154600 -410.45436 -410.45436 -0.00063271684 0.035536815 -0.013942641 -0.023492324 -410.45436 0 154700 -410.45436 -410.45436 -1.6999369e-06 -4.3840561e-05 -4.2143671e-05 8.0884421e-05 -410.45436 0 154800 -410.45436 -410.45436 -1.6181656e-07 -1.0787087e-07 -1.7191485e-07 -2.0566397e-07 -410.45436 0 154834 -410.45436 -410.45436 2.871808e-07 2.3201186e-07 1.8174448e-07 4.4778605e-07 -410.45436 0 Loop time of 0.477259 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 = -410.454017392 -410.454364406 -410.454364406 Force two-norm initial, final = 0.430151 4.59471e-10 Force max component initial, final = 0.279164 3.82862e-10 Final line search alpha, max atom move = 1 3.82862e-10 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40277 | 0.40277 | 0.40277 | 0.0 | 84.39 Neigh | 0.0134 | 0.0134 | 0.0134 | 0.0 | 2.81 Comm | 0.014859 | 0.014859 | 0.014859 | 0.0 | 3.11 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.03 Modify | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 0.12 Other | | 0.04556 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 32 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 154834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154834 -410.41267 -410.41267 193.49135 276.85687 -255.61639 559.23357 -410.41267 0 154900 -410.41422 -410.41422 8.3212544 -4.0629711 45.867398 -16.840664 -410.41422 0 155000 -410.41424 -410.41424 2.3488593 -0.41278165 2.5753964 4.8839631 -410.41424 0 155100 -410.41424 -410.41424 0.32858552 0.37363958 0.44437359 0.1677434 -410.41424 0 155200 -410.41424 -410.41424 -0.18802065 -0.14898393 -0.092171637 -0.32290639 -410.41424 0 155300 -410.41425 -410.41425 0.25257296 0.44003122 0.13683121 0.18085644 -410.41425 0 155400 -410.41425 -410.41425 0.0013783798 0.0050104857 -0.00029623038 -0.00057911581 -410.41425 0 155500 -410.41425 -410.41425 4.0379431e-05 6.586613e-05 3.8169792e-05 1.7102372e-05 -410.41425 0 155600 -410.41425 -410.41425 -1.124514e-07 -1.2394871e-07 -9.3617714e-08 -1.1978779e-07 -410.41425 0 155608 -410.41425 -410.41425 -3.1907614e-09 -2.1336989e-08 -1.4294607e-09 1.3194166e-08 -410.41425 0 Loop time of 0.830465 on 1 procs for 774 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 = -410.412673298 -410.414245022 -410.414245022 Force two-norm initial, final = 0.596433 2.70906e-11 Force max component initial, final = 0.478208 1.82463e-11 Final line search alpha, max atom move = 1 1.82463e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66444 | 0.66444 | 0.66444 | 0.0 | 80.01 Neigh | 0.016387 | 0.016387 | 0.016387 | 0.0 | 1.97 Comm | 0.01918 | 0.01918 | 0.01918 | 0.0 | 2.31 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00072765 | 0.00072765 | 0.00072765 | 0.0 | 0.09 Other | | 0.1296 | | | 15.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 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 : 155608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155608 -410.3473 -410.3473 287.85927 201.60873 -196.88223 858.85131 -410.3473 0 155700 -410.35086 -410.35086 3.5571456 4.5807236 5.7264406 0.36427262 -410.35086 0 155800 -410.35086 -410.35086 -0.77525435 -0.44421544 -3.5305471 1.6489995 -410.35086 0 155900 -410.35086 -410.35086 -0.71135816 -0.7990571 -0.65747968 -0.6775377 -410.35086 0 155988 -410.35086 -410.35086 7.0943056e-05 -0.012108677 0.0037360693 0.0085854371 -410.35086 0 Loop time of 0.712924 on 1 procs for 380 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.347301079 -410.350864524 -410.350864524 Force two-norm initial, final = 0.809135 1.33429e-05 Force max component initial, final = 0.734531 1.03584e-05 Final line search alpha, max atom move = 1 1.03584e-05 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61642 | 0.61642 | 0.61642 | 0.0 | 86.46 Neigh | 0.036569 | 0.036569 | 0.036569 | 0.0 | 5.13 Comm | 0.011577 | 0.011577 | 0.011577 | 0.0 | 1.62 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.01 Modify | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.06 Other | | 0.0479 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 155988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155988 -410.26369 -410.26369 351.45405 110.39297 -133.86686 1077.836 -410.26369 0 156000 -410.26825 -410.26825 -34.259501 -59.887481 -46.253926 3.3629025 -410.26825 0 156100 -410.26924 -410.26924 1.4670393 6.2124393 13.180307 -14.991629 -410.26924 0 156200 -410.26924 -410.26924 -0.35246561 -0.33960469 -0.30341799 -0.41437416 -410.26924 0 156300 -410.26924 -410.26924 -0.10147737 -0.32439244 0.19228624 -0.17232589 -410.26924 0 156400 -410.26924 -410.26924 0.36934402 0.4205364 0.50045302 0.18704264 -410.26924 0 156500 -410.26924 -410.26924 0.057037564 0.034951682 0.089014664 0.047146347 -410.26924 0 156600 -410.26924 -410.26924 0.00049644286 -0.0026308745 -0.0026853502 0.0068055532 -410.26924 0 156700 -410.26924 -410.26924 0.0005346032 0.00053695761 0.00053552285 0.00053132914 -410.26924 0 156800 -410.26924 -410.26924 -8.1512498e-09 -1.6691925e-10 -1.6720519e-08 -7.5663114e-09 -410.26924 0 156899 -410.26924 -410.26924 5.6629632e-09 -3.0779631e-10 1.5068286e-09 1.5789857e-08 -410.26924 0 Loop time of 1.04766 on 1 procs for 911 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 = -410.263692903 -410.269239973 -410.269239973 Force two-norm initial, final = 0.983316 1.36845e-11 Force max component initial, final = 0.92203 1.35043e-11 Final line search alpha, max atom move = 1 1.35043e-11 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87296 | 0.87296 | 0.87296 | 0.0 | 83.33 Neigh | 0.02938 | 0.02938 | 0.02938 | 0.0 | 2.80 Comm | 0.049687 | 0.049687 | 0.049687 | 0.0 | 4.74 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.02 Modify | 0.00095654 | 0.00095654 | 0.00095654 | 0.0 | 0.09 Other | | 0.09448 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 156899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156899 -410.16869 -410.16869 385.92575 21.447154 -74.662954 1210.993 -410.16869 0 156900 -410.16903 -410.16903 -392.87341 -482.14645 -506.49991 -189.97386 -410.16903 0 157000 -410.17562 -410.17562 22.973782 47.02357 -10.612326 32.510103 -410.17562 0 157100 -410.17563 -410.17563 0.51572923 3.2287184 -3.0104036 1.3288729 -410.17563 0 157200 -410.17563 -410.17563 -0.20492312 -0.25695351 -0.18959336 -0.16822248 -410.17563 0 157300 -410.17563 -410.17563 -0.00032695687 -0.00023341658 -8.9627422e-05 -0.00065782661 -410.17563 0 157400 -410.17563 -410.17563 -4.9943518e-09 7.6341939e-09 1.5382828e-08 -3.8000077e-08 -410.17563 0 157482 -410.17563 -410.17563 -5.5765401e-09 -6.9737136e-09 -8.4187649e-09 -1.3371417e-09 -410.17563 0 Loop time of 1.00896 on 1 procs for 583 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.168692822 -410.175631787 -410.175631787 Force two-norm initial, final = 1.09666 1.2189e-11 Force max component initial, final = 1.03622 7.20623e-12 Final line search alpha, max atom move = 1 7.20623e-12 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83332 | 0.83332 | 0.83332 | 0.0 | 82.59 Neigh | 0.045333 | 0.045333 | 0.045333 | 0.0 | 4.49 Comm | 0.029056 | 0.029056 | 0.029056 | 0.0 | 2.88 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00062704 | 0.00062704 | 0.00062704 | 0.0 | 0.06 Other | | 0.1005 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 157482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157482 -410.0689 -410.0689 404.12057 -46.352635 -25.684174 1284.3985 -410.0689 0 157500 -410.07569 -410.07569 70.799781 -153.66077 33.308568 332.75155 -410.07569 0 157600 -410.07652 -410.07652 -13.381045 -7.5639908 -9.6105997 -22.968544 -410.07652 0 157700 -410.07653 -410.07653 -0.5241442 -0.65840864 -1.0764806 0.16245664 -410.07653 0 157800 -410.07653 -410.07653 -0.13665343 0.32234295 -0.32004286 -0.41226037 -410.07653 0 157900 -410.07653 -410.07653 0.041960937 0.042064302 0.03097554 0.052842969 -410.07653 0 158000 -410.07653 -410.07653 -0.00048004263 -0.0010475472 -0.00059541479 0.00020283406 -410.07653 0 158100 -410.07653 -410.07653 8.6764461e-06 0.00010547915 -4.0424471e-05 -3.902534e-05 -410.07653 0 158200 -410.07653 -410.07653 -1.4648606e-07 7.7831758e-07 -3.7680322e-06 2.5502564e-06 -410.07653 0 158300 -410.07653 -410.07653 3.9530923e-09 -6.9351603e-09 1.110593e-08 7.6885073e-09 -410.07653 0 158323 -410.07653 -410.07653 -6.4115492e-10 -6.2424425e-10 -3.5293601e-09 2.2301396e-09 -410.07653 0 Loop time of 0.964255 on 1 procs for 841 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 = -410.068898503 -410.076531109 -410.076531109 Force two-norm initial, final = 1.16229 6.91265e-12 Force max component initial, final = 1.09937 3.02186e-12 Final line search alpha, max atom move = 1 3.02186e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76166 | 0.76166 | 0.76166 | 0.0 | 78.99 Neigh | 0.085022 | 0.085022 | 0.085022 | 0.0 | 8.82 Comm | 0.024153 | 0.024153 | 0.024153 | 0.0 | 2.50 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 0.08 Other | | 0.09243 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 82 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 158323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158323 -409.97042 -409.97042 409.87774 -89.070394 5.8922174 1312.8114 -409.97042 0 158400 -409.97804 -409.97804 -9.4362945 -56.856382 4.4971695 24.050329 -409.97804 0 158500 -409.97809 -409.97809 -2.4394972 1.4235405 -9.3048404 0.56280823 -409.97809 0 158600 -409.97809 -409.97809 -0.66214499 -0.25219588 -0.54178475 -1.1924543 -409.97809 0 158700 -409.97809 -409.97809 -0.021378236 -0.091963616 -0.010229802 0.03805871 -409.97809 0 158800 -409.97809 -409.97809 0.21095335 0.18261325 0.25378384 0.19646297 -409.97809 0 158857 -409.97809 -409.97809 0.010394158 0.013282905 0.010901146 0.0069984222 -409.97809 0 Loop time of 0.843495 on 1 procs for 534 steps with 116 atoms 57.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.970424187 -409.978090486 -409.978090486 Force two-norm initial, final = 1.18739 1.59083e-05 Force max component initial, final = 1.12405 1.13793e-05 Final line search alpha, max atom move = 1 1.13793e-05 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69996 | 0.69996 | 0.69996 | 0.0 | 82.98 Neigh | 0.030198 | 0.030198 | 0.030198 | 0.0 | 3.58 Comm | 0.01589 | 0.01589 | 0.01589 | 0.0 | 1.88 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.06 Other | | 0.0968 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 158857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158857 -409.87828 -409.87828 395.69628 -116.94385 17.63427 1286.3984 -409.87828 0 158900 -409.88509 -409.88509 -6.5944853 16.300794 32.320046 -68.404296 -409.88509 0 159000 -409.88533 -409.88533 -4.1238152 -2.8867131 -7.1057119 -2.3790208 -409.88533 0 159100 -409.88533 -409.88533 0.95601189 0.53732078 1.6620105 0.66870434 -409.88533 0 159200 -409.88533 -409.88533 0.17312454 0.41919711 0.18739928 -0.087222765 -409.88533 0 159300 -409.88533 -409.88533 -0.00080585705 -0.0024788328 1.9897183e-06 5.9271963e-05 -409.88533 0 159400 -409.88533 -409.88533 -3.6307752e-07 -2.0617104e-06 -6.9281195e-06 7.9005974e-06 -409.88533 0 159471 -409.88533 -409.88533 2.4390085e-10 1.4330543e-09 -2.869097e-09 2.1677453e-09 -409.88533 0 Loop time of 0.709261 on 1 procs for 614 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 = -409.878281369 -409.885333132 -409.885333132 Force two-norm initial, final = 1.16249 1.4143e-11 Force max component initial, final = 1.1018 2.81498e-12 Final line search alpha, max atom move = 1 2.81498e-12 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58269 | 0.58269 | 0.58269 | 0.0 | 82.15 Neigh | 0.028846 | 0.028846 | 0.028846 | 0.0 | 4.07 Comm | 0.018945 | 0.018945 | 0.018945 | 0.0 | 2.67 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 0.10 Other | | 0.07797 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 159471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159471 -409.79565 -409.79565 359.85556 -135.74894 17.522741 1197.7929 -409.79565 0 159500 -409.80132 -409.80132 -22.615038 4.5963971 -11.975353 -60.466159 -409.80132 0 159600 -409.80158 -409.80158 -2.5022262 -4.137614 -1.3436258 -2.0254389 -409.80158 0 159700 -409.80158 -409.80158 -0.1694239 -0.17565855 -0.015644543 -0.31696861 -409.80158 0 159800 -409.80158 -409.80158 -0.0009042396 -0.0084739157 0.010164405 -0.004403208 -409.80158 0 159900 -409.80158 -409.80158 1.9872523e-07 3.5983655e-06 4.0009322e-06 -7.0031219e-06 -409.80158 0 Loop time of 0.463785 on 1 procs for 429 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 = -409.795654817 -409.801582023 -409.801582023 Force two-norm initial, final = 1.08253 1.34543e-08 Force max component initial, final = 1.02626 5.99936e-09 Final line search alpha, max atom move = 1 5.99936e-09 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36086 | 0.36086 | 0.36086 | 0.0 | 77.81 Neigh | 0.049813 | 0.049813 | 0.049813 | 0.0 | 10.74 Comm | 0.013945 | 0.013945 | 0.013945 | 0.0 | 3.01 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.10 Other | | 0.03864 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 159900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159900 -409.72402 -409.72402 309.07346 -145.01052 13.882179 1058.3487 -409.72402 0 160000 -409.72856 -409.72856 -3.0366719 1.1365059 -1.5995134 -8.6470083 -409.72856 0 160100 -409.72858 -409.72858 -0.43156128 -0.044954065 -1.2296227 -0.020107024 -409.72858 0 160200 -409.72858 -409.72858 -0.046412841 -0.1812937 -0.089620275 0.13167545 -409.72858 0 160300 -409.72858 -409.72858 -0.041140175 -0.024117156 -0.091791479 -0.0075118881 -409.72858 0 160400 -409.72858 -409.72858 7.6947715e-06 2.468247e-05 -3.7164405e-06 2.1182852e-06 -409.72858 0 160500 -409.72858 -409.72858 2.2341175e-07 -2.7649665e-06 -1.4404044e-06 4.8756062e-06 -409.72858 0 160600 -409.72858 -409.72858 2.772787e-08 2.1194914e-08 3.7722925e-08 2.4265769e-08 -409.72858 0 160611 -409.72858 -409.72858 5.8803084e-09 3.9674458e-09 9.4618579e-09 4.2116215e-09 -409.72858 0 Loop time of 0.80401 on 1 procs for 711 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 = -409.724018134 -409.728579506 -409.728579506 Force two-norm initial, final = 0.95813 1.13179e-11 Force max component initial, final = 0.907075 8.11145e-12 Final line search alpha, max atom move = 1 8.11145e-12 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67362 | 0.67362 | 0.67362 | 0.0 | 83.78 Neigh | 0.025931 | 0.025931 | 0.025931 | 0.0 | 3.23 Comm | 0.020498 | 0.020498 | 0.020498 | 0.0 | 2.55 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.09 Other | | 0.0831 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 160611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160611 -409.66367 -409.66367 255.23284 -135.40518 9.4609468 891.64276 -409.66367 0 160700 -409.66689 -409.66689 -1.2378844 -0.98115751 -2.4345418 -0.29795398 -409.66689 0 160800 -409.6669 -409.6669 1.0974552 0.38376523 0.10640014 2.8022001 -409.6669 0 160900 -409.6669 -409.6669 0.46947371 0.7787722 0.90055469 -0.27090575 -409.6669 0 161000 -409.6669 -409.6669 0.037931301 -0.29101865 0.09851727 0.30629528 -409.6669 0 161100 -409.6669 -409.6669 -0.043879656 -0.055155934 -0.10536096 0.028877929 -409.6669 0 161200 -409.6669 -409.6669 -0.00090193884 -0.002626102 -0.00024862289 0.00016890832 -409.6669 0 161300 -409.6669 -409.6669 -0.00054780691 -0.00075612824 -0.00034474157 -0.00054255091 -409.6669 0 161400 -409.6669 -409.6669 -9.2471895e-09 -1.3420352e-07 -8.6528262e-08 1.9299021e-07 -409.6669 0 161437 -409.6669 -409.6669 7.1198942e-08 8.0899065e-08 6.0615248e-08 7.2082515e-08 -409.6669 0 Loop time of 0.738376 on 1 procs for 826 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.663669473 -409.666901861 -409.666901861 Force two-norm initial, final = 0.808603 1.0795e-10 Force max component initial, final = 0.764411 6.93806e-11 Final line search alpha, max atom move = 1 6.93806e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6131 | 0.6131 | 0.6131 | 0.0 | 83.03 Neigh | 0.025946 | 0.025946 | 0.025946 | 0.0 | 3.51 Comm | 0.023929 | 0.023929 | 0.023929 | 0.0 | 3.24 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00086832 | 0.00086832 | 0.00086832 | 0.0 | 0.12 Other | | 0.07437 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 59 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 161437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161437 -409.61444 -409.61444 209.54965 -97.070235 7.3768557 718.34234 -409.61444 0 161500 -409.6165 -409.6165 -8.2547741 -8.5266132 -22.370343 6.1326341 -409.6165 0 161600 -409.61655 -409.61655 -1.0556771 -1.1446023 1.368735 -3.3911641 -409.61655 0 161700 -409.61655 -409.61655 -0.32004889 -0.48948913 -0.31434886 -0.15630868 -409.61655 0 161774 -409.61655 -409.61655 -0.0086011908 -0.0056556105 -0.017903988 -0.0022439735 -409.61655 0 Loop time of 0.32608 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 = -409.614437655 -409.616552749 -409.616552749 Force two-norm initial, final = 0.65026 1.69731e-05 Force max component initial, final = 0.615985 1.53556e-05 Final line search alpha, max atom move = 1 1.53556e-05 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25343 | 0.25343 | 0.25343 | 0.0 | 77.72 Neigh | 0.030131 | 0.030131 | 0.030131 | 0.0 | 9.24 Comm | 0.011223 | 0.011223 | 0.011223 | 0.0 | 3.44 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.11 Other | | 0.03087 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 161774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161774 -409.57638 -409.57638 169.42502 -43.26559 7.1893033 544.35135 -409.57638 0 161800 -409.57754 -409.57754 -19.583444 -20.273465 -18.446222 -20.030644 -409.57754 0 161900 -409.57762 -409.57762 -1.1502922 -1.0077497 -1.2672828 -1.1758441 -409.57762 0 162000 -409.57762 -409.57762 0.0037501765 0.076263856 -0.0018001753 -0.063213151 -409.57762 0 162100 -409.57762 -409.57762 -0.0054037522 -0.0042509067 -0.0078942761 -0.0040660738 -409.57762 0 162200 -409.57762 -409.57762 1.654947e-07 6.14199e-07 -2.806662e-07 1.6295131e-07 -409.57762 0 162209 -409.57762 -409.57762 -1.6687015e-07 -1.5782535e-07 -1.8385272e-07 -1.5893239e-07 -409.57762 0 Loop time of 0.405221 on 1 procs for 435 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.576382367 -409.577620265 -409.577620265 Force two-norm initial, final = 0.490536 2.51888e-10 Force max component initial, final = 0.466878 1.57711e-10 Final line search alpha, max atom move = 1 1.57711e-10 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33232 | 0.33232 | 0.33232 | 0.0 | 82.01 Neigh | 0.018093 | 0.018093 | 0.018093 | 0.0 | 4.47 Comm | 0.013212 | 0.013212 | 0.013212 | 0.0 | 3.26 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.03 Modify | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.12 Other | | 0.04102 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 162209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162209 -409.55004 -409.55004 123.37247 -2.9408302 5.3980376 367.66021 -409.55004 0 162300 -409.55062 -409.55062 -3.1185706 -2.8023349 -2.9400436 -3.6133333 -409.55062 0 162400 -409.55062 -409.55062 0.65553645 2.8400749 -0.20507065 -0.6683949 -409.55062 0 162500 -409.55062 -409.55062 0.12832763 0.31447571 -0.18538553 0.25589271 -409.55062 0 162600 -409.55062 -409.55062 0.037383024 0.32168993 0.3447855 -0.55432636 -409.55062 0 162700 -409.55062 -409.55062 0.0051139704 0.02378921 0.020147502 -0.028594801 -409.55062 0 162708 -409.55062 -409.55062 -0.0016603369 -0.0018480806 0.002900016 -0.0060329461 -409.55062 0 Loop time of 0.649008 on 1 procs for 499 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.55003819 -409.550621474 -409.550621474 Force two-norm initial, final = 0.330831 1.08043e-05 Force max component initial, final = 0.315384 5.17509e-06 Final line search alpha, max atom move = 1 5.17509e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53908 | 0.53908 | 0.53908 | 0.0 | 83.06 Neigh | 0.015275 | 0.015275 | 0.015275 | 0.0 | 2.35 Comm | 0.023417 | 0.023417 | 0.023417 | 0.0 | 3.61 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.09 Other | | 0.07058 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 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 : 162708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162708 -409.53634 -409.53634 66.809064 12.541466 -0.7983389 188.68406 -409.53634 0 162800 -409.5365 -409.5365 -1.1257658 -2.5783899 -4.218954 3.4200465 -409.5365 0 162900 -409.5365 -409.5365 0.050654534 -1.2284483 1.0607426 0.31966922 -409.5365 0 163000 -409.5365 -409.5365 0.6156527 0.89221384 1.4052671 -0.45052285 -409.5365 0 163100 -409.5365 -409.5365 -0.27279768 -0.18178642 -0.26741257 -0.36919406 -409.5365 0 163200 -409.5365 -409.5365 -0.0022633315 -0.0083469686 -0.018371713 0.019928687 -409.5365 0 163300 -409.5365 -409.5365 -0.00010490384 0.00083760463 0.00021009268 -0.0013624088 -409.5365 0 163400 -409.5365 -409.5365 -2.0031117e-05 -5.9503373e-05 -0.00018328858 0.0001826986 -409.5365 0 163500 -409.5365 -409.5365 1.4061998e-07 4.2728645e-07 -4.6778113e-07 4.6235461e-07 -409.5365 0 163573 -409.5365 -409.5365 7.2989319e-09 1.9083068e-08 2.3567272e-09 4.5700051e-10 -409.5365 0 Loop time of 1.03859 on 1 procs for 865 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 = -409.536340524 -409.536504707 -409.536504707 Force two-norm initial, final = 0.170602 1.78688e-11 Force max component initial, final = 0.161875 1.63726e-11 Final line search alpha, max atom move = 1 1.63726e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90651 | 0.90651 | 0.90651 | 0.0 | 87.28 Neigh | 0.013904 | 0.013904 | 0.013904 | 0.0 | 1.34 Comm | 0.046504 | 0.046504 | 0.046504 | 0.0 | 4.48 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00081301 | 0.00081301 | 0.00081301 | 0.0 | 0.08 Other | | 0.07071 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163573 -409.53603 -409.53603 4.9053463 14.351583 -11.145339 11.509795 -409.53603 0 163600 -409.53604 -409.53604 2.624782 7.7077375 -0.065079627 0.23168826 -409.53604 0 163700 -409.53604 -409.53604 0.78410764 -0.74855423 -0.094395594 3.1952728 -409.53604 0 163800 -409.53604 -409.53604 0.54853982 0.45429286 0.66305494 0.52827167 -409.53604 0 163900 -409.53604 -409.53604 0.007225815 -0.0012345005 0.012721149 0.010190796 -409.53604 0 164000 -409.53604 -409.53604 3.1738919e-07 1.5281186e-06 1.0771822e-06 -1.6531333e-06 -409.53604 0 164028 -409.53604 -409.53604 -2.1103121e-07 -3.1131857e-07 -2.3307325e-07 -8.8701823e-08 -409.53604 0 Loop time of 0.338605 on 1 procs for 455 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 = -409.536034901 -409.536044933 -409.536044933 Force two-norm initial, final = 0.0227658 3.7021e-10 Force max component initial, final = 0.0123132 2.671e-10 Final line search alpha, max atom move = 1 2.671e-10 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29321 | 0.29321 | 0.29321 | 0.0 | 86.59 Neigh | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.21 Comm | 0.010499 | 0.010499 | 0.010499 | 0.0 | 3.10 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.03 Modify | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.12 Other | | 0.03369 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 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 : 164028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164028 -409.549 -409.549 -56.81047 12.329728 -21.096702 -161.66444 -409.549 0 164100 -409.54913 -409.54913 -1.3672273 -1.1429134 -3.0255465 0.066777952 -409.54913 0 164200 -409.54913 -409.54913 -0.10865659 0.65084341 -0.3440569 -0.63275629 -409.54913 0 164300 -409.54913 -409.54913 0.082311422 0.093671094 0.091547937 0.061715236 -409.54913 0 164400 -409.54913 -409.54913 0.00032551424 0.0003897164 0.00025475776 0.00033206855 -409.54913 0 164500 -409.54913 -409.54913 -1.2413443e-06 -4.8981179e-06 2.3351306e-07 9.4057195e-07 -409.54913 0 164600 -409.54913 -409.54913 2.9049569e-09 -1.1093715e-09 -6.955359e-08 7.9377832e-08 -409.54913 0 164655 -409.54913 -409.54913 -9.4096496e-10 5.7839567e-10 -1.3357783e-09 -2.0655122e-09 -409.54913 0 Loop time of 0.471234 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 = -409.549003483 -409.54913226 -409.54913226 Force two-norm initial, final = 0.147774 2.79919e-12 Force max component initial, final = 0.138704 1.77216e-12 Final line search alpha, max atom move = 1 1.77216e-12 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40219 | 0.40219 | 0.40219 | 0.0 | 85.35 Neigh | 0.0075512 | 0.0075512 | 0.0075512 | 0.0 | 1.60 Comm | 0.01466 | 0.01466 | 0.01466 | 0.0 | 3.11 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.11 Other | | 0.0462 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15581 ave 15581 max 15581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15581 Ave neighs/atom = 134.319 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 : 164655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164655 -409.57429 -409.57429 -113.42475 17.494493 -26.158518 -331.61022 -409.57429 0 164700 -409.57479 -409.57479 -11.003926 -24.460349 -5.17722 -3.3742079 -409.57479 0 164800 -409.5748 -409.5748 0.12093946 -0.3844705 0.0089368237 0.73835207 -409.5748 0 164900 -409.5748 -409.5748 0.13876569 -0.10844981 0.079954496 0.44479238 -409.5748 0 165000 -409.5748 -409.5748 -0.037149958 0.14712212 -0.041985157 -0.21658684 -409.5748 0 165100 -409.5748 -409.5748 -0.0025957741 0.0063137115 -0.0014313305 -0.012669703 -409.5748 0 165200 -409.5748 -409.5748 -6.1674827e-05 0.00056876032 -3.5580167e-05 -0.00071820463 -409.5748 0 165300 -409.5748 -409.5748 -3.0703127e-05 -4.3887496e-05 -1.3750174e-05 -3.4471711e-05 -409.5748 0 165400 -409.5748 -409.5748 -1.5971701e-09 4.5439708e-07 -5.9767217e-07 1.3848358e-07 -409.5748 0 165492 -409.5748 -409.5748 5.0350861e-09 -8.5251349e-09 8.5200146e-09 1.5110379e-08 -409.5748 0 Loop time of 0.660753 on 1 procs for 837 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.57429499 -409.574801033 -409.574801033 Force two-norm initial, final = 0.29989 1.98021e-11 Force max component initial, final = 0.284497 1.29637e-11 Final line search alpha, max atom move = 1 1.29637e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55966 | 0.55966 | 0.55966 | 0.0 | 84.70 Neigh | 0.014187 | 0.014187 | 0.014187 | 0.0 | 2.15 Comm | 0.020802 | 0.020802 | 0.020802 | 0.0 | 3.15 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00074339 | 0.00074339 | 0.00074339 | 0.0 | 0.11 Other | | 0.06522 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15581 ave 15581 max 15581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15581 Ave neighs/atom = 134.319 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 165492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165492 -409.61094 -409.61094 -160.74038 44.952343 -25.977487 -501.196 -409.61094 0 165500 -409.61176 -409.61176 38.424563 95.597639 -11.515306 31.191355 -409.61176 0 165600 -409.61205 -409.61205 7.6109293 0.43467816 11.918663 10.479446 -409.61205 0 165700 -409.61206 -409.61206 -2.2105323 -0.26362568 -0.10162608 -6.2663452 -409.61206 0 165800 -409.61206 -409.61206 -0.89372491 -1.1396409 -2.0248415 0.48330759 -409.61206 0 165900 -409.61206 -409.61206 0.0036614178 0.0047402849 0.011212691 -0.0049687227 -409.61206 0 166000 -409.61206 -409.61206 0.00011045317 0.00020877553 -0.0002558002 0.00037838418 -409.61206 0 166100 -409.61206 -409.61206 -2.4513984e-05 -2.7938744e-05 -1.9529782e-05 -2.6073426e-05 -409.61206 0 166200 -409.61206 -409.61206 -5.764143e-08 -8.3444207e-08 5.9180176e-08 -1.4866026e-07 -409.61206 0 166255 -409.61206 -409.61206 1.2085919e-08 1.1728231e-07 -4.6522945e-08 -3.4501607e-08 -409.61206 0 Loop time of 0.603886 on 1 procs for 763 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.610936194 -409.612061611 -409.612061611 Force two-norm initial, final = 0.452302 1.14032e-10 Force max component initial, final = 0.429943 1.00588e-10 Final line search alpha, max atom move = 1 1.00588e-10 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49731 | 0.49731 | 0.49731 | 0.0 | 82.35 Neigh | 0.027834 | 0.027834 | 0.027834 | 0.0 | 4.61 Comm | 0.020026 | 0.020026 | 0.020026 | 0.0 | 3.32 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.03 Modify | 0.0006783 | 0.0006783 | 0.0006783 | 0.0 | 0.11 Other | | 0.05786 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 166255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166255 -409.65868 -409.65868 -204.49348 85.83007 -23.635021 -675.67549 -409.65868 0 166300 -409.6606 -409.6606 21.139188 29.044416 15.987062 18.386087 -409.6606 0 166400 -409.66069 -409.66069 -1.2908795 -1.2536428 -1.8916823 -0.72731346 -409.66069 0 166500 -409.66069 -409.66069 -0.19087099 -2.2620749 1.1320207 0.5574412 -409.66069 0 166600 -409.66069 -409.66069 0.20212197 0.39904868 0.21296982 -0.0056525998 -409.66069 0 166700 -409.66069 -409.66069 -0.0019749146 -0.027951696 -0.017701184 0.039728137 -409.66069 0 166800 -409.66069 -409.66069 -8.0185517e-06 0.00038744229 9.6983972e-05 -0.00050848191 -409.66069 0 166900 -409.66069 -409.66069 -3.1806285e-06 -3.5796408e-06 -8.4826023e-06 2.5203576e-06 -409.66069 0 167000 -409.66069 -409.66069 -4.2385538e-08 1.5775656e-07 8.977689e-08 -3.7469006e-07 -409.66069 0 167050 -409.66069 -409.66069 -7.9250042e-09 3.3485468e-08 -2.6902656e-08 -3.0357824e-08 -409.66069 0 Loop time of 0.616341 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 = -409.658682809 -409.660686289 -409.660686289 Force two-norm initial, final = 0.609871 4.66105e-11 Force max component initial, final = 0.579525 2.87119e-11 Final line search alpha, max atom move = 1 2.87119e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5106 | 0.5106 | 0.5106 | 0.0 | 82.84 Neigh | 0.025826 | 0.025826 | 0.025826 | 0.0 | 4.19 Comm | 0.020273 | 0.020273 | 0.020273 | 0.0 | 3.29 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.03 Modify | 0.00073075 | 0.00073075 | 0.00073075 | 0.0 | 0.12 Other | | 0.05874 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 167050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167050 -409.71805 -409.71805 -253.85574 113.80012 -22.921836 -852.4455 -409.71805 0 167100 -409.72112 -409.72112 90.696853 10.201399 112.20265 149.6865 -409.72112 0 167200 -409.72121 -409.72121 1.2051598 2.1361373 -3.2050131 4.6843551 -409.72121 0 167300 -409.72121 -409.72121 0.67906483 1.230098 0.30160579 0.50549071 -409.72121 0 167400 -409.72121 -409.72121 -0.0033462052 -0.003978384 -0.0035848112 -0.0024754205 -409.72121 0 167500 -409.72121 -409.72121 2.0980248e-05 -3.0626188e-06 2.0777342e-07 6.5795591e-05 -409.72121 0 167534 -409.72121 -409.72121 -5.1707625e-08 -5.2211099e-08 -5.258804e-08 -5.0323736e-08 -409.72121 0 Loop time of 0.400831 on 1 procs for 484 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 = -409.718053433 -409.721214084 -409.721214084 Force two-norm initial, final = 0.768333 1.35565e-10 Force max component initial, final = 0.73099 4.50848e-11 Final line search alpha, max atom move = 1 4.50848e-11 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32767 | 0.32767 | 0.32767 | 0.0 | 81.75 Neigh | 0.019698 | 0.019698 | 0.019698 | 0.0 | 4.91 Comm | 0.013367 | 0.013367 | 0.013367 | 0.0 | 3.33 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.03 Modify | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.11 Other | | 0.03955 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 167534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167534 -409.78984 -409.78984 -308.1059 116.29113 -25.411347 -1015.1975 -409.78984 0 167600 -409.79422 -409.79422 33.380839 12.645595 51.617502 35.87942 -409.79422 0 167700 -409.79435 -409.79435 -0.0052802132 2.4351711 -1.1049161 -1.3460956 -409.79435 0 167800 -409.79435 -409.79435 -0.16326622 -0.14771026 -0.13825645 -0.20383195 -409.79435 0 167900 -409.79435 -409.79435 -0.0069850491 -0.026571778 0.012956407 -0.0073397769 -409.79435 0 168000 -409.79435 -409.79435 -0.0015008762 -0.022267375 0.007310045 0.010454701 -409.79435 0 168100 -409.79435 -409.79435 -2.259559e-05 -8.4757411e-05 -9.4587018e-05 0.00011155766 -409.79435 0 168108 -409.79435 -409.79435 -0.00034794332 0.00025246579 -0.00088631816 -0.0004099776 -409.79435 0 Loop time of 0.451835 on 1 procs for 574 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.789836743 -409.794354526 -409.794354526 Force two-norm initial, final = 0.912561 8.945e-07 Force max component initial, final = 0.870328 7.59622e-07 Final line search alpha, max atom move = 1 7.59622e-07 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37173 | 0.37173 | 0.37173 | 0.0 | 82.27 Neigh | 0.020889 | 0.020889 | 0.020889 | 0.0 | 4.62 Comm | 0.014935 | 0.014935 | 0.014935 | 0.0 | 3.31 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.03 Modify | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 0.12 Other | | 0.04363 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 168108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168108 -409.8742 -409.8742 -355.54642 103.88883 -27.812997 -1142.7151 -409.8742 0 168200 -409.88003 -409.88003 12.141371 5.58697 4.4409409 26.396202 -409.88003 0 168300 -409.88005 -409.88005 2.0034162 2.7303316 3.6697404 -0.38982354 -409.88005 0 168400 -409.88005 -409.88005 2.1612151 0.10087538 4.9858767 1.3968933 -409.88005 0 168500 -409.88006 -409.88006 0.26524774 0.22987918 0.2572745 0.30858954 -409.88006 0 168600 -409.88006 -409.88006 -0.0046500395 -0.0069792393 -0.0055096256 -0.0014612536 -409.88006 0 168700 -409.88006 -409.88006 -7.408883e-07 -6.7127326e-07 2.8410634e-07 -1.835498e-06 -409.88006 0 168723 -409.88006 -409.88006 1.5956624e-07 1.3454547e-07 1.1161709e-07 2.3253618e-07 -409.88006 0 Loop time of 0.518392 on 1 procs for 615 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.874197185 -409.880055456 -409.880055456 Force two-norm initial, final = 1.02581 3.05712e-10 Force max component initial, final = 0.979345 1.99322e-10 Final line search alpha, max atom move = 1 1.99322e-10 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42552 | 0.42552 | 0.42552 | 0.0 | 82.08 Neigh | 0.033177 | 0.033177 | 0.033177 | 0.0 | 6.40 Comm | 0.015778 | 0.015778 | 0.015778 | 0.0 | 3.04 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.10 Other | | 0.04327 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 86 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 168723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168723 -409.96992 -409.96992 -388.0529 84.777642 -26.973852 -1221.9625 -409.96992 0 168800 -409.97677 -409.97677 -3.4401927 19.574433 -5.8979444 -23.997067 -409.97677 0 168900 -409.97686 -409.97686 0.12938893 0.43352104 -0.90748586 0.86213159 -409.97686 0 169000 -409.97686 -409.97686 0.45258024 0.18017199 0.32961846 0.84795028 -409.97686 0 169100 -409.97686 -409.97686 0.0044909856 0.082456476 0.036519064 -0.10550258 -409.97686 0 169200 -409.97686 -409.97686 -0.024518423 -0.017962768 -0.073916707 0.018324204 -409.97686 0 169300 -409.97686 -409.97686 -0.011768647 -0.013472916 -0.013276722 -0.0085563031 -409.97686 0 169379 -409.97686 -409.97686 -3.4317882e-06 0.00098086431 0.0012391548 -0.0022303144 -409.97686 0 Loop time of 0.779618 on 1 procs for 656 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.969919349 -409.976858776 -409.976858776 Force two-norm initial, final = 1.09734 2.57795e-06 Force max component initial, final = 1.0469 1.91112e-06 Final line search alpha, max atom move = 1 1.91112e-06 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64451 | 0.64451 | 0.64451 | 0.0 | 82.67 Neigh | 0.040287 | 0.040287 | 0.040287 | 0.0 | 5.17 Comm | 0.020139 | 0.020139 | 0.020139 | 0.0 | 2.58 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.09 Other | | 0.07385 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 169379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169379 -410.0741 -410.0741 -401.48461 58.999366 -16.203079 -1247.2501 -410.0741 0 169400 -410.08086 -410.08086 -28.132828 -72.332705 -44.146701 32.080923 -410.08086 0 169500 -410.08164 -410.08164 12.111807 10.668368 18.150518 7.5165328 -410.08164 0 169600 -410.08165 -410.08165 0.69106158 -0.53150328 2.7104812 -0.10579315 -410.08165 0 169700 -410.08165 -410.08165 0.16288058 0.17356819 0.28369183 0.03138171 -410.08165 0 169800 -410.08165 -410.08165 0.27340678 0.19978566 0.3377849 0.28264977 -410.08165 0 169900 -410.08165 -410.08165 0.0094106044 0.013988506 -0.0076712799 0.021914587 -410.08165 0 170000 -410.08165 -410.08165 0.0029634323 0.0025063547 0.0041597463 0.0022241958 -410.08165 0 170100 -410.08165 -410.08165 5.9777889e-05 -0.0024143017 0.0011829885 0.0014106469 -410.08165 0 170200 -410.08165 -410.08165 6.6743952e-07 5.672412e-07 7.9318841e-07 6.4188896e-07 -410.08165 0 170220 -410.08165 -410.08165 9.3147097e-09 7.7773984e-09 6.7857957e-09 1.3380935e-08 -410.08165 0 Loop time of 1.35965 on 1 procs for 841 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 = -410.074102109 -410.081648486 -410.081648486 Force two-norm initial, final = 1.12151 4.80319e-11 Force max component initial, final = 1.06817 1.1462e-11 Final line search alpha, max atom move = 1 1.1462e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0943 | 1.0943 | 1.0943 | 0.0 | 80.49 Neigh | 0.056835 | 0.056835 | 0.056835 | 0.0 | 4.18 Comm | 0.057134 | 0.057134 | 0.057134 | 0.0 | 4.20 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.01 Modify | 0.00090957 | 0.00090957 | 0.00090957 | 0.0 | 0.07 Other | | 0.1502 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 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 : 170220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170220 -410.18193 -410.18193 -389.6002 30.300146 13.46509 -1212.5658 -410.18193 0 170300 -410.18932 -410.18932 -95.580603 -120.95553 -75.683866 -90.102409 -410.18932 0 170400 -410.1894 -410.1894 -1.7840565 -1.3143479 -3.7654599 -0.27236173 -410.1894 0 170500 -410.1894 -410.1894 -3.5687778 -3.7276765 -2.5483482 -4.4303088 -410.1894 0 170600 -410.1894 -410.1894 0.94229286 1.1468103 0.79028204 0.88978621 -410.1894 0 170700 -410.1894 -410.1894 -0.12773966 -0.29636284 0.29141139 -0.37826753 -410.1894 0 170800 -410.1894 -410.1894 -0.00070639406 0.0023774042 -0.0020135426 -0.0024830438 -410.1894 0 170900 -410.1894 -410.1894 -2.8776731e-05 -0.00010378451 -2.4151719e-05 4.1606038e-05 -410.1894 0 171000 -410.1894 -410.1894 -4.7219575e-09 -3.1840258e-08 -3.3424331e-08 5.1098717e-08 -410.1894 0 171042 -410.1894 -410.1894 2.4460872e-09 3.7503043e-09 1.3021969e-09 2.2857605e-09 -410.1894 0 Loop time of 1.06151 on 1 procs for 822 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.181930932 -410.189399466 -410.189399466 Force two-norm initial, final = 1.09261 1.07108e-11 Force max component initial, final = 1.03809 3.20895e-12 Final line search alpha, max atom move = 1 3.20895e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7999 | 0.7999 | 0.7999 | 0.0 | 75.36 Neigh | 0.093326 | 0.093326 | 0.093326 | 0.0 | 8.79 Comm | 0.043682 | 0.043682 | 0.043682 | 0.0 | 4.12 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00097537 | 0.00097537 | 0.00097537 | 0.0 | 0.09 Other | | 0.1235 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 Neighbor list builds = 101 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 171042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171042 -410.28666 -410.28666 -352.31396 -6.1048358 62.148237 -1112.9853 -410.28666 0 171100 -410.29314 -410.29314 -48.382228 -104.23215 24.211738 -65.126268 -410.29314 0 171200 -410.29326 -410.29326 -0.49636734 4.1764104 -1.2219259 -4.4435865 -410.29326 0 171300 -410.29326 -410.29326 0.62384352 0.73154213 0.37341265 0.76657578 -410.29326 0 171400 -410.29326 -410.29326 0.053104973 0.058336017 0.033073834 0.067905068 -410.29326 0 171500 -410.29326 -410.29326 0.00038205873 0.0013903024 0.00049487965 -0.00073900583 -410.29326 0 171600 -410.29326 -410.29326 2.3354965e-06 1.1769095e-05 1.3483927e-05 -1.8246532e-05 -410.29326 0 171700 -410.29326 -410.29326 6.6447484e-08 1.6372194e-07 8.8240022e-08 -5.2619508e-08 -410.29326 0 171740 -410.29326 -410.29326 1.0317419e-08 8.3706059e-09 1.3527999e-08 9.0536533e-09 -410.29326 0 Loop time of 0.848336 on 1 procs for 698 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 = -410.286663198 -410.293257927 -410.293257927 Force two-norm initial, final = 1.00684 2.00861e-11 Force max component initial, final = 0.952523 1.15737e-11 Final line search alpha, max atom move = 1 1.15737e-11 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65473 | 0.65473 | 0.65473 | 0.0 | 77.18 Neigh | 0.050366 | 0.050366 | 0.050366 | 0.0 | 5.94 Comm | 0.042917 | 0.042917 | 0.042917 | 0.0 | 5.06 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.02 Modify | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.09 Other | | 0.09933 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 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 : 171740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171740 -410.3803 -410.3803 -294.67574 -58.168187 122.30621 -948.16526 -410.3803 0 171800 -410.3852 -410.3852 58.410839 44.014761 108.9407 22.277055 -410.3852 0 171900 -410.38532 -410.38532 -0.93837796 -11.229057 2.468463 5.94546 -410.38532 0 172000 -410.38532 -410.38532 -0.69819454 -0.62946577 -0.72937695 -0.73574088 -410.38532 0 172100 -410.38532 -410.38532 -0.00044544129 -0.00081728965 0.00097148323 -0.0014905175 -410.38532 0 172200 -410.38532 -410.38532 -7.2384067e-06 -1.7475316e-05 -4.5815576e-07 -3.781748e-06 -410.38532 0 172300 -410.38532 -410.38532 -8.0485264e-07 3.4263451e-06 -4.4937865e-06 -1.3471165e-06 -410.38532 0 172400 -410.38532 -410.38532 -9.7585944e-09 1.8260642e-09 -1.1256224e-08 -1.9845623e-08 -410.38532 0 172428 -410.38532 -410.38532 -3.8077305e-09 -2.9732275e-09 -5.8274749e-09 -2.622489e-09 -410.38532 0 Loop time of 0.945455 on 1 procs for 688 steps with 116 atoms 64.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.380303631 -410.385316476 -410.385316476 Force two-norm initial, final = 0.866751 8.084e-12 Force max component initial, final = 0.81123 4.98414e-12 Final line search alpha, max atom move = 1 4.98414e-12 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7723 | 0.7723 | 0.7723 | 0.0 | 81.69 Neigh | 0.093673 | 0.093673 | 0.093673 | 0.0 | 9.91 Comm | 0.021213 | 0.021213 | 0.021213 | 0.0 | 2.24 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.07 Other | | 0.05742 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 106 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 172428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172428 -410.45491 -410.45491 -220.84294 -125.3901 185.90291 -723.04162 -410.45491 0 172500 -410.45794 -410.45794 14.65327 27.660613 24.972515 -8.6733187 -410.45794 0 172600 -410.45796 -410.45796 -4.8618452 -1.8327415 -0.10129166 -12.651502 -410.45796 0 172700 -410.45797 -410.45797 -3.484385 -4.517539 -6.6503473 0.71473119 -410.45797 0 172800 -410.45797 -410.45797 -0.16699348 -0.10632815 -0.64430714 0.24965485 -410.45797 0 172900 -410.45797 -410.45797 -0.66809187 -0.054980411 -1.0835296 -0.86576554 -410.45797 0 173000 -410.45797 -410.45797 -0.00033347291 -0.0036787996 0.0038229862 -0.0011446053 -410.45797 0 173100 -410.45797 -410.45797 -0.00023005752 -0.0006948427 -0.00028906441 0.00029373455 -410.45797 0 173200 -410.45797 -410.45797 9.3500888e-10 3.4646936e-09 6.1038806e-09 -6.7635475e-09 -410.45797 0 173244 -410.45797 -410.45797 1.6820532e-08 4.264551e-08 3.5314051e-08 -2.7497965e-08 -410.45797 0 Loop time of 0.671245 on 1 procs for 816 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.454913955 -410.457973895 -410.457973895 Force two-norm initial, final = 0.684505 5.72523e-11 Force max component initial, final = 0.618473 3.6471e-11 Final line search alpha, max atom move = 1 3.6471e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55304 | 0.55304 | 0.55304 | 0.0 | 82.39 Neigh | 0.029519 | 0.029519 | 0.029519 | 0.0 | 4.40 Comm | 0.021959 | 0.021959 | 0.021959 | 0.0 | 3.27 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00077248 | 0.00077248 | 0.00077248 | 0.0 | 0.12 Other | | 0.06579 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 173244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173244 -410.50434 -410.50434 -135.43335 -199.31979 245.85089 -452.83115 -410.50434 0 173300 -410.50563 -410.50563 1.2038831 -9.2313194 -1.7814986 14.624467 -410.50563 0 173400 -410.50564 -410.50564 2.3053404 5.9839304 2.596535 -1.6644441 -410.50564 0 173500 -410.50564 -410.50564 0.57425624 0.67832245 0.6202377 0.42420857 -410.50564 0 173600 -410.50564 -410.50564 0.00037444129 -0.021457308 0.0097767867 0.012803846 -410.50564 0 173700 -410.50564 -410.50564 -0.00060645812 -0.00062523804 -0.0014787589 0.00028462254 -410.50564 0 173800 -410.50564 -410.50564 9.4675658e-08 -2.1027972e-07 3.2069159e-07 1.736151e-07 -410.50564 0 173891 -410.50564 -410.50564 -4.7601701e-10 -1.0305184e-11 -6.9302282e-09 5.5124824e-09 -410.50564 0 Loop time of 0.586506 on 1 procs for 647 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 = -410.504339447 -410.505642636 -410.505642636 Force two-norm initial, final = 0.494323 1.03242e-11 Force max component initial, final = 0.387275 5.92499e-12 Final line search alpha, max atom move = 1 5.92499e-12 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48818 | 0.48818 | 0.48818 | 0.0 | 83.24 Neigh | 0.013236 | 0.013236 | 0.013236 | 0.0 | 2.26 Comm | 0.015954 | 0.015954 | 0.015954 | 0.0 | 2.72 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.10 Other | | 0.06846 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 173891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173891 -410.52601 -410.52601 -49.20426 -269.88214 293.74333 -171.47397 -410.52601 0 173900 -410.52625 -410.52625 59.478957 -5.9203983 133.87604 50.48123 -410.52625 0 174000 -410.52629 -410.52629 3.0357575 4.3056399 3.0810944 1.7205381 -410.52629 0 174100 -410.5263 -410.5263 2.9496572 2.1415304 5.2331337 1.4743076 -410.5263 0 174200 -410.5263 -410.5263 1.3072754 1.7074651 0.54088065 1.6734803 -410.5263 0 174300 -410.5263 -410.5263 -0.11556689 -0.51075947 0.68633326 -0.52227447 -410.5263 0 174400 -410.5263 -410.5263 -0.034110038 -0.069924413 -0.0058829165 -0.026522785 -410.5263 0 174402 -410.5263 -410.5263 -0.00021844082 0.0022912817 -0.0019626814 -0.00098392274 -410.5263 0 Loop time of 0.477939 on 1 procs for 511 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 = -410.526012258 -410.526296902 -410.526296902 Force two-norm initial, final = 0.376681 9.75065e-06 Force max component initial, final = 0.251192 2.04234e-06 Final line search alpha, max atom move = 1 2.04234e-06 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42039 | 0.42039 | 0.42039 | 0.0 | 87.96 Neigh | 0.0082946 | 0.0082946 | 0.0082946 | 0.0 | 1.74 Comm | 0.012208 | 0.012208 | 0.012208 | 0.0 | 2.55 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.03 Modify | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.09 Other | | 0.03648 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 174402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174402 -410.52182 -410.52182 23.980206 -327.76882 322.95606 76.753369 -410.52182 0 174500 -410.52194 -410.52194 -0.6618871 -0.22056342 -0.9433951 -0.8217028 -410.52194 0 174600 -410.52194 -410.52194 -0.70391597 -1.2794849 0.081749807 -0.91401283 -410.52194 0 174700 -410.52194 -410.52194 -0.15575609 -0.35224655 0.03689695 -0.15191868 -410.52194 0 174800 -410.52194 -410.52194 -0.0074454379 -0.012931328 -0.0021847808 -0.0072202044 -410.52194 0 174900 -410.52194 -410.52194 -8.0485601e-07 -2.6973601e-06 6.9374635e-07 -4.1095424e-07 -410.52194 0 175000 -410.52194 -410.52194 1.3359649e-08 2.2777186e-08 1.582545e-08 1.4763111e-09 -410.52194 0 175047 -410.52194 -410.52194 -8.6392669e-09 9.6877992e-09 -1.0490037e-08 -2.5115563e-08 -410.52194 0 Loop time of 0.504528 on 1 procs for 645 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.521821233 -410.521942265 -410.521942265 Force two-norm initial, final = 0.399833 2.61895e-11 Force max component initial, final = 0.280279 2.14761e-11 Final line search alpha, max atom move = 1 2.14761e-11 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.418 | 0.418 | 0.418 | 0.0 | 82.85 Neigh | 0.0038574 | 0.0038574 | 0.0038574 | 0.0 | 0.76 Comm | 0.034833 | 0.034833 | 0.034833 | 0.0 | 6.90 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.11 Other | | 0.04719 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 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 : 175047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175047 -410.48968 -410.48968 86.17797 11.773254 -54.035701 300.79636 -410.48968 0 175100 -410.49022 -410.49022 2.8539776 -10.977085 28.188036 -8.6490175 -410.49022 0 175200 -410.49022 -410.49022 0.013683694 0.018001471 -0.26820892 0.29125853 -410.49022 0 175300 -410.49022 -410.49022 -0.045326539 0.43933914 -0.32962233 -0.24569643 -410.49022 0 175400 -410.49022 -410.49022 -0.0055070853 0.06186707 0.051114049 -0.12950238 -410.49022 0 175500 -410.49022 -410.49022 0.0034626564 0.0053393573 0.0041985785 0.00085003336 -410.49022 0 175568 -410.49022 -410.49022 -5.7891967e-07 -2.6317438e-06 -2.6780445e-06 3.5730294e-06 -410.49022 0 Loop time of 0.456506 on 1 procs for 521 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 = -410.489678058 -410.490224225 -410.490224225 Force two-norm initial, final = 0.279561 1.59537e-08 Force max component initial, final = 0.257219 3.11753e-09 Final line search alpha, max atom move = 1 3.11753e-09 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38784 | 0.38784 | 0.38784 | 0.0 | 84.96 Neigh | 0.015549 | 0.015549 | 0.015549 | 0.0 | 3.41 Comm | 0.013394 | 0.013394 | 0.013394 | 0.0 | 2.93 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.10 Other | | 0.03916 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 175568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175568 -410.45963 -410.45963 95.923078 -351.99111 308.67504 331.08531 -410.45963 0 175600 -410.46027 -410.46027 -1.3236518 4.0040325 -4.6070352 -3.3679528 -410.46027 0 175700 -410.46029 -410.46029 -1.0428347 -4.1571482 -1.5791176 2.6077618 -410.46029 0 175800 -410.46029 -410.46029 -0.17525614 -0.13186113 0.30645921 -0.70036649 -410.46029 0 175900 -410.46029 -410.46029 -0.14223196 0.10087689 -0.61589872 0.088325948 -410.46029 0 176000 -410.46029 -410.46029 -0.0056772211 0.036068131 0.027299992 -0.080399786 -410.46029 0 176100 -410.46029 -410.46029 -5.3098205e-05 -0.00037812549 -0.0003258652 0.00054469608 -410.46029 0 176200 -410.46029 -410.46029 -2.7001847e-07 4.4814056e-07 3.1888804e-07 -1.577084e-06 -410.46029 0 176300 -410.46029 -410.46029 1.0672255e-08 9.6860304e-08 5.317104e-08 -1.1801458e-07 -410.46029 0 176384 -410.46029 -410.46029 -1.180227e-08 -2.5638985e-08 -8.5816706e-09 -1.186153e-09 -410.46029 0 Loop time of 0.713009 on 1 procs for 816 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.459625003 -410.460290173 -410.460290173 Force two-norm initial, final = 0.500746 2.3242e-11 Force max component initial, final = 0.301015 2.19343e-11 Final line search alpha, max atom move = 1 2.19343e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61377 | 0.61377 | 0.61377 | 0.0 | 86.08 Neigh | 0.0098319 | 0.0098319 | 0.0098319 | 0.0 | 1.38 Comm | 0.021362 | 0.021362 | 0.021362 | 0.0 | 3.00 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00080848 | 0.00080848 | 0.00080848 | 0.0 | 0.11 Other | | 0.06707 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 176384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176384 -410.41724 -410.41724 127.02518 -355.69828 298.16124 438.61259 -410.41724 0 176400 -410.41823 -410.41823 -22.889976 -8.7513238 -23.854588 -36.064016 -410.41823 0 176500 -410.41834 -410.41834 -4.0294269 -1.4185901 -4.417975 -6.2517156 -410.41834 0 176600 -410.41835 -410.41835 0.22964354 1.2287597 0.064616764 -0.60444586 -410.41835 0 176700 -410.41835 -410.41835 0.062936097 -0.25202792 0.14238039 0.29845582 -410.41835 0 176800 -410.41835 -410.41835 -0.0024517846 0.010011143 0.01250315 -0.029869647 -410.41835 0 176900 -410.41835 -410.41835 -0.00014991366 0.00035211181 0.00035723792 -0.0011590907 -410.41835 0 177000 -410.41835 -410.41835 -3.7726834e-06 2.7199221e-05 -1.7137364e-05 -2.1379908e-05 -410.41835 0 177100 -410.41835 -410.41835 1.1910697e-08 4.8042123e-09 2.0758113e-08 1.0169765e-08 -410.41835 0 177116 -410.41835 -410.41835 1.0503054e-08 -2.0804559e-08 -8.7530224e-08 1.3984395e-07 -410.41835 0 Loop time of 0.548033 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 = -410.417243249 -410.418347107 -410.418347107 Force two-norm initial, final = 0.56295 1.44453e-10 Force max component initial, final = 0.375116 1.19585e-10 Final line search alpha, max atom move = 1 1.19585e-10 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45845 | 0.45845 | 0.45845 | 0.0 | 83.65 Neigh | 0.017518 | 0.017518 | 0.017518 | 0.0 | 3.20 Comm | 0.018012 | 0.018012 | 0.018012 | 0.0 | 3.29 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.03 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.12 Other | | 0.05327 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 177116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177116 -410.36974 -410.36974 149.23947 -317.28094 272.20077 492.79858 -410.36974 0 177200 -410.37106 -410.37106 -1.2623009 -2.1664467 -1.8580189 0.23756287 -410.37106 0 177300 -410.37106 -410.37106 0.37052179 1.2131905 0.42070793 -0.52233303 -410.37106 0 177400 -410.37106 -410.37106 0.10310266 0.0062300084 0.087047388 0.21603058 -410.37106 0 177500 -410.37106 -410.37106 -0.046877208 -0.059040336 -0.042872339 -0.038718949 -410.37106 0 177600 -410.37106 -410.37106 -0.0088322877 -0.0088182709 -0.009465307 -0.0082132852 -410.37106 0 177700 -410.37106 -410.37106 -0.00088792477 -0.00088481355 -0.00086338568 -0.00091557507 -410.37106 0 177761 -410.37106 -410.37106 0.00048731504 0.00026856069 0.00055523444 0.00063814999 -410.37106 0 Loop time of 0.509493 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 = -410.369743134 -410.371061584 -410.371061584 Force two-norm initial, final = 0.573099 8.34016e-07 Force max component initial, final = 0.421495 5.45752e-07 Final line search alpha, max atom move = 1 5.45752e-07 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42922 | 0.42922 | 0.42922 | 0.0 | 84.24 Neigh | 0.01207 | 0.01207 | 0.01207 | 0.0 | 2.37 Comm | 0.017138 | 0.017138 | 0.017138 | 0.0 | 3.36 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.12 Other | | 0.05034 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 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 : 177761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177761 -410.32302 -410.32302 170.28713 -229.74005 235.76017 504.84128 -410.32302 0 177800 -410.32426 -410.32426 -39.908801 -33.329942 -61.773128 -24.623332 -410.32426 0 177900 -410.32431 -410.32431 1.4764913 3.419276 -0.71164448 1.7218424 -410.32431 0 178000 -410.32431 -410.32431 -0.8053298 0.0069785558 0.23264137 -2.6556093 -410.32431 0 178100 -410.32431 -410.32431 -0.42846233 -0.54337624 -0.15472527 -0.5872855 -410.32431 0 178187 -410.32431 -410.32431 -0.0047897101 0.00046906228 -0.011013743 -0.00382445 -410.32431 0 Loop time of 0.355142 on 1 procs for 426 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.323019392 -410.324308832 -410.324308832 Force two-norm initial, final = 0.536886 1.09551e-05 Force max component initial, final = 0.431841 9.42136e-06 Final line search alpha, max atom move = 1 9.42136e-06 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28834 | 0.28834 | 0.28834 | 0.0 | 81.19 Neigh | 0.019838 | 0.019838 | 0.019838 | 0.0 | 5.59 Comm | 0.012144 | 0.012144 | 0.012144 | 0.0 | 3.42 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.03 Modify | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.11 Other | | 0.03435 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 178187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178187 -410.28163 -410.28163 187.79282 -107.59615 193.37058 477.60404 -410.28163 0 178200 -410.28253 -410.28253 1.9227197 -12.701614 -86.231953 104.70173 -410.28253 0 178300 -410.2827 -410.2827 5.5013213 4.85573 6.0806634 5.5675704 -410.2827 0 178400 -410.2827 -410.2827 -0.36491239 -0.93369822 -0.0091582718 -0.15188066 -410.2827 0 178500 -410.2827 -410.2827 0.27392069 0.33543886 0.14971843 0.33660478 -410.2827 0 178600 -410.2827 -410.2827 4.5316317e-05 -0.0001841876 -0.0003014223 0.00062155885 -410.2827 0 178700 -410.2827 -410.2827 3.6703892e-07 9.5028336e-06 5.7306876e-06 -1.4132404e-05 -410.2827 0 178756 -410.2827 -410.2827 -2.6740931e-09 -2.3067909e-08 -8.7820605e-09 2.382769e-08 -410.2827 0 Loop time of 0.458887 on 1 procs for 569 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 = -410.281627081 -410.28269847 -410.28269847 Force two-norm initial, final = 0.470246 3.81772e-11 Force max component initial, final = 0.408593 2.03835e-11 Final line search alpha, max atom move = 1 2.03835e-11 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38288 | 0.38288 | 0.38288 | 0.0 | 83.44 Neigh | 0.016205 | 0.016205 | 0.016205 | 0.0 | 3.53 Comm | 0.014628 | 0.014628 | 0.014628 | 0.0 | 3.19 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.00049877 | 0.00049877 | 0.00049877 | 0.0 | 0.11 Other | | 0.04456 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15637 ave 15637 max 15637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15637 Ave neighs/atom = 134.802 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 : 178756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178756 -410.24875 -410.24875 188.57753 8.9740833 147.05856 409.69996 -410.24875 0 178800 -410.24946 -410.24946 -41.114823 -54.699907 2.1865545 -70.831117 -410.24946 0 178900 -410.24948 -410.24948 1.5530371 2.7358211 0.63054881 1.2927415 -410.24948 0 179000 -410.24948 -410.24948 0.47046571 0.73819338 -0.051874235 0.72507798 -410.24948 0 179100 -410.24948 -410.24948 0.078414704 -0.018338827 0.2038166 0.049766335 -410.24948 0 179200 -410.24948 -410.24948 -0.0047162838 0.015968919 -0.032729248 0.0026114777 -410.24948 0 179300 -410.24948 -410.24948 0.0032557951 0.0027136086 0.0031102639 0.003943513 -410.24948 0 179400 -410.24948 -410.24948 -4.4426902e-07 -3.5180365e-06 -8.0313878e-07 2.9883682e-06 -410.24948 0 179500 -410.24948 -410.24948 7.1793675e-08 7.9669395e-08 5.5959421e-08 7.9752208e-08 -410.24948 0 179534 -410.24948 -410.24948 -1.5541338e-08 -1.5289973e-08 -1.6145032e-08 -1.5189008e-08 -410.24948 0 Loop time of 1.10691 on 1 procs for 778 steps with 116 atoms 56.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.248747467 -410.249483674 -410.249483674 Force two-norm initial, final = 0.388495 3.19425e-11 Force max component initial, final = 0.350549 1.3816e-11 Final line search alpha, max atom move = 1 1.3816e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8824 | 0.8824 | 0.8824 | 0.0 | 79.72 Neigh | 0.075907 | 0.075907 | 0.075907 | 0.0 | 6.86 Comm | 0.035513 | 0.035513 | 0.035513 | 0.0 | 3.21 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.01 Modify | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.07 Other | | 0.1122 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 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 : 179534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179534 -410.22645 -410.22645 155.64584 68.852179 95.425374 302.65998 -410.22645 0 179600 -410.22681 -410.22681 -2.7570476 -2.6083996 -3.309353 -2.3533901 -410.22681 0 179700 -410.22682 -410.22682 -0.54234464 -0.60864663 -0.41139502 -0.60699227 -410.22682 0 179800 -410.22682 -410.22682 -0.11465593 -0.12759539 -0.10474935 -0.11162305 -410.22682 0 179900 -410.22682 -410.22682 0.003226718 0.0010266053 0.004137458 0.0045160908 -410.22682 0 179959 -410.22682 -410.22682 -0.026917087 -0.024152704 -0.010868077 -0.04573048 -410.22682 0 Loop time of 0.350291 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 = -410.226450686 -410.226819718 -410.226819718 Force two-norm initial, final = 0.287925 4.60602e-05 Force max component initial, final = 0.259 3.91339e-05 Final line search alpha, max atom move = 1 3.91339e-05 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29421 | 0.29421 | 0.29421 | 0.0 | 83.99 Neigh | 0.0095356 | 0.0095356 | 0.0095356 | 0.0 | 2.72 Comm | 0.011319 | 0.011319 | 0.011319 | 0.0 | 3.23 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.03 Modify | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.11 Other | | 0.03474 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 179959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179959 -410.21584 -410.21584 86.236275 54.162313 37.568092 166.97842 -410.21584 0 180000 -410.21593 -410.21593 -4.5499624 2.2937682 -8.845117 -7.0985383 -410.21593 0 180100 -410.21594 -410.21594 -1.3016162 -1.7706284 0.6559927 -2.790213 -410.21594 0 180200 -410.21594 -410.21594 -1.3621592 -0.37713525 -1.5275698 -2.1817727 -410.21594 0 180300 -410.21594 -410.21594 -0.20314953 -0.28945443 0.040135621 -0.36012978 -410.21594 0 180400 -410.21594 -410.21594 0.0087376776 0.0053290943 0.013782184 0.0071017544 -410.21594 0 180500 -410.21594 -410.21594 0.00036270652 0.00036488014 0.00032867451 0.0003945649 -410.21594 0 180600 -410.21594 -410.21594 1.6217282e-08 7.3799229e-08 1.0583974e-07 -1.3098712e-07 -410.21594 0 180685 -410.21594 -410.21594 9.9519234e-09 1.7187678e-08 2.0092156e-08 -7.4240637e-09 -410.21594 0 Loop time of 0.558475 on 1 procs for 726 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.215844357 -410.215935944 -410.215935944 Force two-norm initial, final = 0.157376 2.94183e-11 Force max component initial, final = 0.142908 1.71973e-11 Final line search alpha, max atom move = 1 1.71973e-11 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47215 | 0.47215 | 0.47215 | 0.0 | 84.54 Neigh | 0.013873 | 0.013873 | 0.013873 | 0.0 | 2.48 Comm | 0.017543 | 0.017543 | 0.017543 | 0.0 | 3.14 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.02 Modify | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.11 Other | | 0.05415 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 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 : 180685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180685 -410.21707 -410.21707 -1.7416451 -0.97214005 -22.584048 18.331252 -410.21707 0 180700 -410.21708 -410.21708 5.3498793 6.1676309 1.5519372 8.3300699 -410.21708 0 180800 -410.21709 -410.21709 -0.36674322 -0.27717438 -0.21222092 -0.61083435 -410.21709 0 180900 -410.21709 -410.21709 -0.3375837 -0.57632811 -0.44131775 0.0048947605 -410.21709 0 181000 -410.21709 -410.21709 -0.57378116 -0.34608594 -0.35613706 -1.0191205 -410.21709 0 181100 -410.21709 -410.21709 0.014126154 0.046410732 -0.017071383 0.013039113 -410.21709 0 181167 -410.21709 -410.21709 -6.9264447e-05 9.1384233e-05 -0.00010761603 -0.00019156155 -410.21709 0 Loop time of 0.384074 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 = -410.217067785 -410.217086227 -410.217086227 Force two-norm initial, final = 0.0322147 2.41798e-07 Force max component initial, final = 0.0193297 1.63955e-07 Final line search alpha, max atom move = 1 1.63955e-07 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32875 | 0.32875 | 0.32875 | 0.0 | 85.60 Neigh | 0.0041404 | 0.0041404 | 0.0041404 | 0.0 | 1.08 Comm | 0.011912 | 0.011912 | 0.011912 | 0.0 | 3.10 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.02 Modify | 0.00047445 | 0.00047445 | 0.00047445 | 0.0 | 0.12 Other | | 0.0387 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 181167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181167 -410.22944 -410.22944 -80.265955 -34.357345 -78.162959 -128.27756 -410.22944 0 181200 -410.22961 -410.22961 -10.499113 -0.68406382 -6.0693559 -24.743921 -410.22961 0 181300 -410.22962 -410.22962 -1.7114854 -1.7928089 -3.2042033 -0.13744393 -410.22962 0 181400 -410.22962 -410.22962 -0.14829766 -0.16406226 -0.39993222 0.1191015 -410.22962 0 181500 -410.22962 -410.22962 -0.10040579 -0.010098211 -0.058807066 -0.2323121 -410.22962 0 181600 -410.22962 -410.22962 -0.027161549 -0.017577278 -0.038937397 -0.024969974 -410.22962 0 181700 -410.22962 -410.22962 -2.0138615e-06 3.8264862e-06 -1.0030115e-05 1.620446e-07 -410.22962 0 181800 -410.22962 -410.22962 -1.2869559e-07 6.7381648e-08 -2.665549e-07 -1.8691352e-07 -410.22962 0 181889 -410.22962 -410.22962 1.0678134e-09 -5.8449711e-10 9.9266244e-09 -6.1386872e-09 -410.22962 0 Loop time of 0.551064 on 1 procs for 722 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.229444997 -410.22961913 -410.22961913 Force two-norm initial, final = 0.144574 1.15378e-11 Force max component initial, final = 0.109793 8.49573e-12 Final line search alpha, max atom move = 1 8.49573e-12 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4718 | 0.4718 | 0.4718 | 0.0 | 85.62 Neigh | 0.0070405 | 0.0070405 | 0.0070405 | 0.0 | 1.28 Comm | 0.017114 | 0.017114 | 0.017114 | 0.0 | 3.11 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.03 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.12 Other | | 0.05431 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 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 : 181889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181889 -410.25178 -410.25178 -130.87063 -4.4107822 -126.06015 -262.14097 -410.25178 0 181900 -410.2522 -410.2522 6.3109817 -15.912079 13.403404 21.44162 -410.2522 0 182000 -410.25227 -410.25227 -0.33115049 1.2441347 -2.6913593 0.4537731 -410.25227 0 182100 -410.25227 -410.25227 1.3117406 0.48473196 1.9737374 1.4767524 -410.25227 0 182200 -410.25227 -410.25227 -0.37669772 0.14311809 -1.2635454 -0.0096658967 -410.25227 0 182300 -410.25227 -410.25227 0.35891603 0.444774 0.50977315 0.12220095 -410.25227 0 182400 -410.25227 -410.25227 0.0044098385 0.022683244 0.0032117602 -0.012665489 -410.25227 0 182500 -410.25227 -410.25227 0.00032851282 0.00045931398 0.00010351474 0.00042270974 -410.25227 0 182600 -410.25227 -410.25227 -2.5540644e-05 -2.5218546e-05 -2.5256731e-05 -2.6146655e-05 -410.25227 0 182700 -410.25227 -410.25227 3.9853356e-12 4.1431841e-09 -6.2759832e-09 2.1447552e-09 -410.25227 0 182736 -410.25227 -410.25227 5.1360408e-09 8.2895223e-09 -8.0834606e-10 7.926946e-09 -410.25227 0 Loop time of 0.688713 on 1 procs for 847 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 = -410.251778946 -410.252268862 -410.252268862 Force two-norm initial, final = 0.266077 1.00947e-11 Force max component initial, final = 0.224352 7.09367e-12 Final line search alpha, max atom move = 1 7.09367e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58398 | 0.58398 | 0.58398 | 0.0 | 84.79 Neigh | 0.014226 | 0.014226 | 0.014226 | 0.0 | 2.07 Comm | 0.02182 | 0.02182 | 0.02182 | 0.0 | 3.17 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.03 Modify | 0.00078678 | 0.00078678 | 0.00078678 | 0.0 | 0.11 Other | | 0.06772 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 182736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182736 -410.28257 -410.28257 -156.57541 77.384458 -168.74811 -378.36257 -410.28257 0 182800 -410.28342 -410.28342 -3.5314102 -22.518187 -13.996672 25.920628 -410.28342 0 182900 -410.28345 -410.28345 1.6943176 3.0174071 0.0033777308 2.062168 -410.28345 0 183000 -410.28345 -410.28345 0.69496817 -0.37512405 1.3849435 1.0750851 -410.28345 0 183100 -410.28345 -410.28345 1.6821475 1.6070036 1.9161267 1.5233123 -410.28345 0 183200 -410.28345 -410.28345 0.005329687 0.012021054 0.01041374 -0.0064457329 -410.28345 0 183297 -410.28345 -410.28345 -0.0032264633 -0.02700072 0.0119655 0.0053558304 -410.28345 0 Loop time of 0.466103 on 1 procs for 561 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.282570537 -410.283449707 -410.283449707 Force two-norm initial, final = 0.380184 2.59114e-05 Force max component initial, final = 0.323785 2.3101e-05 Final line search alpha, max atom move = 1 2.3101e-05 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37565 | 0.37565 | 0.37565 | 0.0 | 80.59 Neigh | 0.031264 | 0.031264 | 0.031264 | 0.0 | 6.71 Comm | 0.015408 | 0.015408 | 0.015408 | 0.0 | 3.31 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.11 Other | | 0.04319 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 Neighbor list builds = 74 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 183297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183297 -410.31984 -410.31984 -170.20709 167.74551 -209.39027 -468.97653 -410.31984 0 183300 -410.32002 -410.32002 163.41638 -164.80164 421.77461 233.27615 -410.32002 0 183400 -410.32107 -410.32107 -5.8946613 -4.8058638 -7.6224673 -5.2556528 -410.32107 0 183500 -410.32109 -410.32109 2.0817247 3.8714402 0.20228878 2.1714449 -410.32109 0 183600 -410.32109 -410.32109 0.46851474 0.24547086 0.48822162 0.67185174 -410.32109 0 183700 -410.32109 -410.32109 -0.17150222 -0.22328337 -0.16556348 -0.12565981 -410.32109 0 183800 -410.32109 -410.32109 0.00012928517 0.01068789 0.00065481844 -0.010954853 -410.32109 0 183900 -410.32109 -410.32109 0.00013809527 -8.7444437e-05 0.00021450518 0.00028722507 -410.32109 0 184000 -410.32109 -410.32109 1.4757638e-06 -4.233943e-06 4.9642524e-07 8.1648093e-06 -410.32109 0 184067 -410.32109 -410.32109 5.8976879e-07 7.8324731e-07 6.4746077e-07 3.3859828e-07 -410.32109 0 Loop time of 0.619791 on 1 procs for 770 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 = -410.319837383 -410.321088674 -410.321088674 Force two-norm initial, final = 0.482443 9.17947e-10 Force max component initial, final = 0.401276 6.6997e-10 Final line search alpha, max atom move = 1 6.6997e-10 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51381 | 0.51381 | 0.51381 | 0.0 | 82.90 Neigh | 0.026396 | 0.026396 | 0.026396 | 0.0 | 4.26 Comm | 0.019856 | 0.019856 | 0.019856 | 0.0 | 3.20 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.03 Modify | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 0.11 Other | | 0.05886 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 184067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184067 -410.36051 -410.36051 -173.96104 239.59979 -247.10923 -514.37367 -410.36051 0 184100 -410.36188 -410.36188 -10.225933 -3.4001865 -22.035499 -5.2421142 -410.36188 0 184200 -410.36197 -410.36197 -2.3043249 -2.0817334 -3.1420738 -1.6891673 -410.36197 0 184300 -410.36197 -410.36197 -1.1060851 -1.2239486 -1.895777 -0.19852973 -410.36197 0 184400 -410.36197 -410.36197 -0.42606497 -0.57405577 -0.27349899 -0.43064014 -410.36197 0 184500 -410.36197 -410.36197 0.00011018471 0.00037217996 -0.00034904193 0.00030741609 -410.36197 0 184600 -410.36197 -410.36197 -3.386487e-08 1.07184e-07 -9.5047952e-08 -1.1373065e-07 -410.36197 0 184634 -410.36197 -410.36197 2.792794e-07 -9.6802964e-07 1.2100306e-06 5.9583729e-07 -410.36197 0 Loop time of 0.448131 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 = -410.360511787 -410.36196728 -410.36196728 Force two-norm initial, final = 0.548788 1.42639e-09 Force max component initial, final = 0.440054 1.03516e-09 Final line search alpha, max atom move = 1 1.03516e-09 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3702 | 0.3702 | 0.3702 | 0.0 | 82.61 Neigh | 0.020804 | 0.020804 | 0.020804 | 0.0 | 4.64 Comm | 0.014536 | 0.014536 | 0.014536 | 0.0 | 3.24 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.03 Modify | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.12 Other | | 0.04194 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 184634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184634 -410.39982 -410.39982 -159.15615 288.17667 -277.29991 -488.34521 -410.39982 0 184700 -410.40109 -410.40109 39.455002 60.490484 21.250504 36.624018 -410.40109 0 184800 -410.40113 -410.40113 1.1646249 0.47072926 1.2378103 1.7853352 -410.40113 0 184900 -410.40113 -410.40113 0.21400399 -0.7520189 0.51234218 0.88168869 -410.40113 0 185000 -410.40113 -410.40113 0.12119105 -0.85284931 -0.39810161 1.6145241 -410.40113 0 185100 -410.40113 -410.40113 -0.04214305 0.099525693 -0.036354163 -0.18960068 -410.40113 0 185144 -410.40113 -410.40113 -0.011274177 0.11666136 -0.074765114 -0.075718776 -410.40113 0 Loop time of 0.88785 on 1 procs for 510 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 = -410.399816634 -410.401134525 -410.401134525 Force two-norm initial, final = 0.556385 0.000148263 Force max component initial, final = 0.417721 9.97469e-05 Final line search alpha, max atom move = 1 9.97469e-05 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72697 | 0.72697 | 0.72697 | 0.0 | 81.88 Neigh | 0.05203 | 0.05203 | 0.05203 | 0.0 | 5.86 Comm | 0.047275 | 0.047275 | 0.047275 | 0.0 | 5.32 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.01 Modify | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.06 Other | | 0.06091 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 185144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185144 -410.43109 -410.43109 -115.49331 318.37189 -294.41674 -370.43509 -410.43109 0 185200 -410.43186 -410.43186 -11.947917 -6.9502342 1.902422 -30.79594 -410.43186 0 185300 -410.4319 -410.4319 -1.289561 -1.9546035 -1.9350035 0.020923885 -410.4319 0 185400 -410.4319 -410.4319 0.18646171 2.1193395 0.73339228 -2.2933467 -410.4319 0 185500 -410.4319 -410.4319 0.011980547 -0.22697608 0.15714389 0.10577383 -410.4319 0 185600 -410.4319 -410.4319 0.014089581 0.010119784 0.018248373 0.013900585 -410.4319 0 185609 -410.4319 -410.4319 -1.6260228e-05 0.005974293 -0.0040076773 -0.0020153964 -410.4319 0 Loop time of 0.480668 on 1 procs for 465 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.431086094 -410.43190003 -410.43190003 Force two-norm initial, final = 0.498564 1.18447e-05 Force max component initial, final = 0.316818 5.10743e-06 Final line search alpha, max atom move = 1 5.10743e-06 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37709 | 0.37709 | 0.37709 | 0.0 | 78.45 Neigh | 0.03952 | 0.03952 | 0.03952 | 0.0 | 8.22 Comm | 0.016336 | 0.016336 | 0.016336 | 0.0 | 3.40 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.11 Other | | 0.04711 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 77 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 185609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185609 -410.44659 -410.44659 -41.260888 327.26062 -293.41037 -157.63291 -410.44659 0 185700 -410.44683 -410.44683 14.473638 12.671474 17.565086 13.184355 -410.44683 0 185800 -410.44684 -410.44684 1.0268669 1.6130972 0.84757622 0.61992728 -410.44684 0 185900 -410.44684 -410.44684 -0.35315276 0.23283206 -0.41103126 -0.88125906 -410.44684 0 186000 -410.44684 -410.44684 -0.27207842 1.0255722 -1.2357381 -0.60606931 -410.44684 0 186100 -410.44684 -410.44684 -0.011994405 -0.022943974 -0.023189716 0.010150475 -410.44684 0 186200 -410.44684 -410.44684 0.00010747845 -0.00052426374 0.00046727202 0.00037942707 -410.44684 0 186219 -410.44684 -410.44684 0.0016989454 0.0020449988 0.0019145278 0.0011373094 -410.44684 0 Loop time of 0.734464 on 1 procs for 610 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 = -410.446593887 -410.446837764 -410.446837764 Force two-norm initial, final = 0.402457 2.59784e-06 Force max component initial, final = 0.279863 1.74823e-06 Final line search alpha, max atom move = 1 1.74823e-06 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6204 | 0.6204 | 0.6204 | 0.0 | 84.47 Neigh | 0.035241 | 0.035241 | 0.035241 | 0.0 | 4.80 Comm | 0.018536 | 0.018536 | 0.018536 | 0.0 | 2.52 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00067925 | 0.00067925 | 0.00067925 | 0.0 | 0.09 Other | | 0.05948 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 186219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186219 -410.4395 -410.4395 56.260321 309.15963 -271.289 130.91033 -410.4395 0 186300 -410.43967 -410.43967 -10.031932 -5.2507295 -16.049531 -8.7955367 -410.43967 0 186400 -410.43968 -410.43968 -1.4394395 -3.6679042 0.66833697 -1.3187513 -410.43968 0 186500 -410.43968 -410.43968 -0.29191399 -0.62892886 -0.003419489 -0.24339362 -410.43968 0 186600 -410.43968 -410.43968 0.0011406073 -0.0016953405 0.0017766157 0.0033405467 -410.43968 0 186690 -410.43968 -410.43968 1.7903863e-06 -0.00013399964 0.00033191408 -0.00019254329 -410.43968 0 Loop time of 0.489212 on 1 procs for 471 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 = -410.439500336 -410.43967523 -410.43967523 Force two-norm initial, final = 0.371338 4.09216e-07 Force max component initial, final = 0.264374 2.83915e-07 Final line search alpha, max atom move = 1 2.83915e-07 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4147 | 0.4147 | 0.4147 | 0.0 | 84.77 Neigh | 0.010347 | 0.010347 | 0.010347 | 0.0 | 2.12 Comm | 0.013802 | 0.013802 | 0.013802 | 0.0 | 2.82 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 0.10 Other | | 0.04978 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 186690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186690 -410.40627 -410.40627 163.33011 263.29191 -228.13858 454.837 -410.40627 0 186700 -410.40712 -410.40712 -28.394496 -72.476103 6.3828144 -19.090201 -410.40712 0 186800 -410.40733 -410.40733 -8.5582861 7.1602323 -13.875467 -18.959624 -410.40733 0 186900 -410.40733 -410.40733 -1.6079825 -1.8359576 1.1984553 -4.1864453 -410.40733 0 187000 -410.40734 -410.40734 -0.2090874 0.20748925 -0.34697575 -0.48777569 -410.40734 0 187100 -410.40734 -410.40734 -0.00071575963 -0.014141516 0.014789707 -0.0027954701 -410.40734 0 187200 -410.40734 -410.40734 -0.00015883355 -0.00015877975 -0.00016096086 -0.00015676005 -410.40734 0 187300 -410.40734 -410.40734 1.648465e-08 3.957362e-08 1.0090586e-08 -2.1025485e-10 -410.40734 0 187360 -410.40734 -410.40734 1.4953723e-08 2.8834348e-09 -3.8151082e-09 4.5792843e-08 -410.40734 0 Loop time of 0.679447 on 1 procs for 670 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.406265489 -410.407335131 -410.407335131 Force two-norm initial, final = 0.505831 4.03989e-11 Force max component initial, final = 0.388965 3.9157e-11 Final line search alpha, max atom move = 1 3.9157e-11 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57328 | 0.57328 | 0.57328 | 0.0 | 84.38 Neigh | 0.018395 | 0.018395 | 0.018395 | 0.0 | 2.71 Comm | 0.020242 | 0.020242 | 0.020242 | 0.0 | 2.98 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00076556 | 0.00076556 | 0.00076556 | 0.0 | 0.11 Other | | 0.06662 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 187360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187360 -410.34808 -410.34808 259.88578 192.39615 -171.40935 758.67053 -410.34808 0 187400 -410.35078 -410.35078 15.950481 3.4175677 25.144622 19.289254 -410.35078 0 187500 -410.35091 -410.35091 -2.6845698 -2.3613171 3.691806 -9.3841982 -410.35091 0 187600 -410.35091 -410.35091 -0.12205829 -0.061020952 -0.10507125 -0.20008266 -410.35091 0 187700 -410.35091 -410.35091 -0.10285978 -0.2092918 -0.075707117 -0.023580411 -410.35091 0 187800 -410.35091 -410.35091 -0.022758622 -0.025809824 -0.018870952 -0.023595089 -410.35091 0 187900 -410.35091 -410.35091 7.4148495e-08 4.3722145e-05 -2.0676798e-05 -2.2822902e-05 -410.35091 0 188000 -410.35091 -410.35091 4.8229083e-06 2.537289e-05 -7.1339238e-06 -3.7702411e-06 -410.35091 0 188100 -410.35091 -410.35091 9.8161793e-09 8.1663867e-09 -1.1515338e-08 3.2797489e-08 -410.35091 0 188200 -410.35091 -410.35091 1.1292738e-08 1.3573899e-08 1.5117154e-09 1.8792601e-08 -410.35091 0 188268 -410.35091 -410.35091 -7.0846158e-09 -7.7545678e-09 -8.4720587e-09 -5.027221e-09 -410.35091 0 Loop time of 0.862106 on 1 procs for 908 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 = -410.348084574 -410.350910428 -410.350910428 Force two-norm initial, final = 0.717765 1.16578e-11 Force max component initial, final = 0.648882 7.24875e-12 Final line search alpha, max atom move = 1 7.24875e-12 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72356 | 0.72356 | 0.72356 | 0.0 | 83.93 Neigh | 0.022207 | 0.022207 | 0.022207 | 0.0 | 2.58 Comm | 0.027419 | 0.027419 | 0.027419 | 0.0 | 3.18 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.02 Modify | 0.00099182 | 0.00099182 | 0.00099182 | 0.0 | 0.12 Other | | 0.08772 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 188268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188268 -410.27013 -410.27013 329.95182 105.75698 -111.30068 995.39915 -410.27013 0 188300 -410.27466 -410.27466 -39.974308 4.4140283 -18.571156 -105.7658 -410.27466 0 188400 -410.27492 -410.27492 13.738536 12.320094 21.765896 7.1296172 -410.27492 0 188500 -410.27492 -410.27492 -0.15550457 0.29976821 -0.72075965 -0.045522261 -410.27492 0 188600 -410.27492 -410.27492 -0.011938763 -0.10353101 0.023562469 0.04415225 -410.27492 0 188700 -410.27492 -410.27492 -2.1535562e-06 1.6938271e-05 -2.0307857e-05 -3.0910825e-06 -410.27492 0 188800 -410.27492 -410.27492 -2.1185099e-07 -3.8488009e-07 -3.228428e-07 7.2169934e-08 -410.27492 0 188837 -410.27492 -410.27492 3.9044896e-08 3.950282e-08 4.9989107e-08 2.7642762e-08 -410.27492 0 Loop time of 0.564946 on 1 procs for 569 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 = -410.270133528 -410.274917412 -410.274917412 Force two-norm initial, final = 0.907918 7.72958e-11 Force max component initial, final = 0.851528 4.2779e-11 Final line search alpha, max atom move = 1 4.2779e-11 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44575 | 0.44575 | 0.44575 | 0.0 | 78.90 Neigh | 0.044523 | 0.044523 | 0.044523 | 0.0 | 7.88 Comm | 0.019094 | 0.019094 | 0.019094 | 0.0 | 3.38 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00060654 | 0.00060654 | 0.00060654 | 0.0 | 0.11 Other | | 0.05485 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 188837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188837 -410.17932 -410.17932 370.47487 18.507561 -56.872041 1149.7891 -410.17932 0 188900 -410.18557 -410.18557 -4.6829899 -8.7977963 -4.6575079 -0.59366549 -410.18557 0 189000 -410.18561 -410.18561 0.47539637 -1.8040574 0.38289656 2.84735 -410.18561 0 189100 -410.18561 -410.18561 -0.18953824 0.47757932 -1.4790743 0.43288026 -410.18561 0 189200 -410.18561 -410.18561 0.99352825 2.8866613 -2.3001472 2.3940706 -410.18561 0 189300 -410.18561 -410.18561 0.090813418 -0.1663301 0.1489192 0.28985116 -410.18561 0 189338 -410.18561 -410.18561 0.012057976 0.0061469505 0.017281841 0.012745136 -410.18561 0 Loop time of 0.518416 on 1 procs for 501 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 = -410.179319644 -410.185611932 -410.185611932 Force two-norm initial, final = 1.0409 3.7137e-05 Force max component initial, final = 0.983856 1.47925e-05 Final line search alpha, max atom move = 1 1.47925e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41286 | 0.41286 | 0.41286 | 0.0 | 79.64 Neigh | 0.035576 | 0.035576 | 0.035576 | 0.0 | 6.86 Comm | 0.017723 | 0.017723 | 0.017723 | 0.0 | 3.42 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.12 Other | | 0.05152 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 68 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 189338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189338 -410.08252 -410.08252 388.2465 -54.982607 -15.990405 1235.7125 -410.08252 0 189400 -410.08952 -410.08952 -3.317657 15.973206 -35.291212 9.3650348 -410.08952 0 189500 -410.08962 -410.08962 2.4989116 8.6592684 3.611429 -4.7739627 -410.08962 0 189600 -410.08962 -410.08962 -1.3401919 -1.2170788 -5.9196784 3.1161815 -410.08962 0 189700 -410.08962 -410.08962 -0.0093463057 -0.002812022 0.050702541 -0.075929436 -410.08962 0 189800 -410.08962 -410.08962 0.042550699 0.018242619 0.057536102 0.051873375 -410.08962 0 189900 -410.08962 -410.08962 -0.016207319 -0.0507413 0.026122258 -0.024002916 -410.08962 0 190000 -410.08962 -410.08962 -0.017971726 -0.021802974 -0.015602613 -0.016509592 -410.08962 0 190100 -410.08962 -410.08962 0.0014646939 0.0015160716 0.00086696423 0.0020110458 -410.08962 0 190200 -410.08962 -410.08962 2.2151425e-07 2.3136163e-07 1.7323447e-07 2.5994664e-07 -410.08962 0 190219 -410.08962 -410.08962 1.1078811e-08 -2.2579365e-09 1.7248727e-08 1.8245643e-08 -410.08962 0 Loop time of 0.920025 on 1 procs for 881 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.082524234 -410.089621387 -410.089621387 Force two-norm initial, final = 1.11872 2.3341e-11 Force max component initial, final = 1.05768 1.56138e-11 Final line search alpha, max atom move = 1 1.56138e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74212 | 0.74212 | 0.74212 | 0.0 | 80.66 Neigh | 0.059559 | 0.059559 | 0.059559 | 0.0 | 6.47 Comm | 0.028963 | 0.028963 | 0.028963 | 0.0 | 3.15 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.0010386 | 0.0010386 | 0.0010386 | 0.0 | 0.11 Other | | 0.08814 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 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 : 190219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190219 -409.98591 -409.98591 388.47906 -108.98123 5.6507056 1268.7677 -409.98591 0 190300 -409.99305 -409.99305 34.560549 -48.765303 223.6616 -71.214652 -409.99305 0 190400 -409.99312 -409.99312 -0.66088896 -1.6694985 -0.88206186 0.56889349 -409.99312 0 190500 -409.99312 -409.99312 -0.51030441 -0.976195 -0.93536085 0.38064261 -409.99312 0 190600 -409.99312 -409.99312 -0.62448596 -0.39162104 -0.89445904 -0.5873778 -409.99312 0 190700 -409.99312 -409.99312 -0.0054409235 -0.0025464153 -0.010801036 -0.0029753187 -409.99312 0 190800 -409.99312 -409.99312 -0.00066904152 -0.00056229143 -0.00058899692 -0.00085583622 -409.99312 0 190807 -409.99312 -409.99312 3.0447206e-05 -0.00011463683 -0.00011793327 0.00032391172 -409.99312 0 Loop time of 0.745844 on 1 procs for 588 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 = -409.985913298 -409.993119263 -409.993119263 Force two-norm initial, final = 1.14948 3.17641e-07 Force max component initial, final = 1.08631 2.77277e-07 Final line search alpha, max atom move = 1 2.77277e-07 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63182 | 0.63182 | 0.63182 | 0.0 | 84.71 Neigh | 0.02207 | 0.02207 | 0.02207 | 0.0 | 2.96 Comm | 0.018833 | 0.018833 | 0.018833 | 0.0 | 2.53 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00071859 | 0.00071859 | 0.00071859 | 0.0 | 0.10 Other | | 0.07227 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 190807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190807 -409.89451 -409.89451 372.53747 -142.66379 11.188535 1249.0877 -409.89451 0 190900 -409.90118 -409.90118 96.194204 85.876546 120.54159 82.164479 -409.90118 0 191000 -409.90121 -409.90121 0.11834582 0.37441189 0.20672346 -0.22609788 -409.90121 0 191100 -409.90121 -409.90121 0.37578904 0.35292012 0.17248475 0.60196225 -409.90121 0 191200 -409.90121 -409.90121 -0.042448407 0.34725354 -0.41274189 -0.061856872 -409.90121 0 191300 -409.90121 -409.90121 -0.028855223 -0.29516234 0.30105367 -0.092457007 -409.90121 0 191400 -409.90121 -409.90121 -0.0014208295 -0.012297874 0.016259544 -0.0082241589 -409.90121 0 191500 -409.90121 -409.90121 -0.0034204838 -0.0082022557 -0.0072948125 0.0052356168 -409.90121 0 191581 -409.90121 -409.90121 1.5586713e-06 1.643685e-06 1.4858401e-06 1.5464887e-06 -409.90121 0 Loop time of 1.05025 on 1 procs for 774 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.894512409 -409.901211616 -409.901211616 Force two-norm initial, final = 1.1317 3.45813e-09 Force max component initial, final = 1.06979 1.4085e-09 Final line search alpha, max atom move = 1 1.4085e-09 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83061 | 0.83061 | 0.83061 | 0.0 | 79.09 Neigh | 0.038144 | 0.038144 | 0.038144 | 0.0 | 3.63 Comm | 0.036981 | 0.036981 | 0.036981 | 0.0 | 3.52 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00089097 | 0.00089097 | 0.00089097 | 0.0 | 0.08 Other | | 0.1435 | | | 13.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 191581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191581 -409.81191 -409.81191 344.7154 -152.85558 12.337011 1174.6648 -409.81191 0 191600 -409.81708 -409.81708 125.49086 -189.38747 283.77369 282.08636 -409.81708 0 191700 -409.81765 -409.81765 -2.8142324 4.5860412 -3.3296749 -9.6990636 -409.81765 0 191800 -409.81765 -409.81765 -0.0933947 -0.07020379 -0.53069556 0.32071524 -409.81765 0 191900 -409.81765 -409.81765 0.52241733 -0.037071481 0.11709364 1.4872298 -409.81765 0 192000 -409.81765 -409.81765 -0.037867741 -0.04279044 -0.027876681 -0.0429361 -409.81765 0 192100 -409.81765 -409.81765 -0.0027253392 -0.0056246712 -0.00015643832 -0.0023949082 -409.81765 0 192200 -409.81765 -409.81765 -0.0016828936 -0.0038923963 9.9073822e-05 -0.0012553582 -409.81765 0 192300 -409.81765 -409.81765 -0.00024315614 -0.0033230792 -0.00038079082 0.0029744016 -409.81765 0 192400 -409.81765 -409.81765 -2.136046e-07 -2.6406319e-07 -1.3427417e-07 -2.4247642e-07 -409.81765 0 192500 -409.81765 -409.81765 -5.8535798e-08 -1.3224149e-07 -2.8920312e-08 -1.4445591e-08 -409.81765 0 192584 -409.81765 -409.81765 -1.504395e-09 -3.0866796e-10 8.6084354e-10 -5.0653605e-09 -409.81765 0 Loop time of 1.08065 on 1 procs for 1003 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.811912761 -409.817647454 -409.817647454 Force two-norm initial, final = 1.06381 6.00475e-12 Force max component initial, final = 1.00637 4.33899e-12 Final line search alpha, max atom move = 1 4.33899e-12 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88343 | 0.88343 | 0.88343 | 0.0 | 81.75 Neigh | 0.036449 | 0.036449 | 0.036449 | 0.0 | 3.37 Comm | 0.047214 | 0.047214 | 0.047214 | 0.0 | 4.37 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.0011349 | 0.0011349 | 0.0011349 | 0.0 | 0.11 Other | | 0.1122 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 71 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 : 192584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192584 -409.7403 -409.7403 306.54605 -145.69231 13.886582 1051.4439 -409.7403 0 192600 -409.74425 -409.74425 -30.853926 -10.119244 -31.184753 -51.25778 -409.74425 0 192700 -409.7448 -409.7448 14.719268 2.0878108 25.260839 16.809153 -409.7448 0 192800 -409.74481 -409.74481 0.37641521 0.51488522 0.37448005 0.23988036 -409.74481 0 192900 -409.74481 -409.74481 0.19309613 0.16068686 0.24225406 0.17634747 -409.74481 0 193000 -409.74481 -409.74481 -0.092917409 -0.080428647 -0.10778506 -0.090538519 -409.74481 0 193100 -409.74481 -409.74481 -0.0070913092 -0.0078599352 -0.0067720551 -0.0066419372 -409.74481 0 193200 -409.74481 -409.74481 -0.00035175101 -0.00037417942 -0.00028361783 -0.00039745577 -409.74481 0 193300 -409.74481 -409.74481 5.7610265e-08 2.5319108e-07 -1.9518419e-07 1.148239e-07 -409.74481 0 193400 -409.74481 -409.74481 2.8345505e-09 4.3277636e-09 3.3303333e-09 8.4555453e-10 -409.74481 0 193439 -409.74481 -409.74481 4.8812703e-09 -5.0305912e-10 -6.0486226e-10 1.5751732e-08 -409.74481 0 Loop time of 0.899685 on 1 procs for 855 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.74030126 -409.744810823 -409.744810823 Force two-norm initial, final = 0.951925 1.38089e-11 Force max component initial, final = 0.901081 1.34974e-11 Final line search alpha, max atom move = 1 1.34974e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74118 | 0.74118 | 0.74118 | 0.0 | 82.38 Neigh | 0.040658 | 0.040658 | 0.040658 | 0.0 | 4.52 Comm | 0.028272 | 0.028272 | 0.028272 | 0.0 | 3.14 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.00096035 | 0.00096035 | 0.00096035 | 0.0 | 0.11 Other | | 0.08844 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 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 : 193439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193439 -409.68044 -409.68044 259.13213 -127.76987 11.473202 893.69306 -409.68044 0 193500 -409.68363 -409.68363 62.160998 5.8381842 67.873737 112.77107 -409.68363 0 193600 -409.68367 -409.68367 -1.1572395 -1.0942348 -1.3514365 -1.0260473 -409.68367 0 193700 -409.68367 -409.68367 -1.6182193 0.99952651 -2.7198898 -3.1342945 -409.68367 0 193800 -409.68368 -409.68368 -0.050451952 -0.82880438 -1.0184413 1.6958898 -409.68368 0 193900 -409.68368 -409.68368 0.02456704 0.019820438 0.038215614 0.015665067 -409.68368 0 194000 -409.68368 -409.68368 -9.8967879e-06 -0.00142715 -0.00018118861 0.0015786482 -409.68368 0 194100 -409.68368 -409.68368 -5.8536223e-05 -7.1574346e-05 -8.434045e-05 -1.9693872e-05 -409.68368 0 194200 -409.68368 -409.68368 -1.9600587e-07 -2.4713571e-07 -1.0714096e-07 -2.3374094e-07 -409.68368 0 194246 -409.68368 -409.68368 -6.4780637e-09 1.9320022e-08 -1.1547538e-08 -2.7206675e-08 -409.68368 0 Loop time of 0.929084 on 1 procs for 807 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 = -409.680438866 -409.683675134 -409.683675134 Force two-norm initial, final = 0.809094 3.04988e-11 Force max component initial, final = 0.766105 2.33201e-11 Final line search alpha, max atom move = 1 2.33201e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75292 | 0.75292 | 0.75292 | 0.0 | 81.04 Neigh | 0.027853 | 0.027853 | 0.027853 | 0.0 | 3.00 Comm | 0.03768 | 0.03768 | 0.03768 | 0.0 | 4.06 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.00087833 | 0.00087833 | 0.00087833 | 0.0 | 0.09 Other | | 0.1096 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 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 : 194246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194246 -409.63207 -409.63207 210.91439 -94.543876 6.1125471 721.17449 -409.63207 0 194300 -409.63413 -409.63413 62.202234 72.135823 49.773466 64.697412 -409.63413 0 194400 -409.63419 -409.63419 4.6034209 6.6637101 2.7157633 4.4307893 -409.63419 0 194500 -409.63419 -409.63419 0.0031909538 0.0027089234 -0.0009434104 0.0078073485 -409.63419 0 194600 -409.63419 -409.63419 3.1499896e-07 -3.4712042e-05 5.253354e-05 -1.68765e-05 -409.63419 0 194700 -409.63419 -409.63419 3.8969719e-09 4.3201224e-08 -4.7996611e-08 1.6486303e-08 -409.63419 0 194771 -409.63419 -409.63419 1.2332719e-09 3.5719138e-09 -2.750965e-09 2.8788669e-09 -409.63419 0 Loop time of 0.670111 on 1 procs for 525 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 = -409.632073668 -409.634186744 -409.634186744 Force two-norm initial, final = 0.651914 5.76932e-12 Force max component initial, final = 0.618365 3.06358e-12 Final line search alpha, max atom move = 1 3.06358e-12 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51797 | 0.51797 | 0.51797 | 0.0 | 77.30 Neigh | 0.025492 | 0.025492 | 0.025492 | 0.0 | 3.80 Comm | 0.016534 | 0.016534 | 0.016534 | 0.0 | 2.47 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.08 Other | | 0.1094 | | | 16.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 194771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194771 -409.59494 -409.59494 166.28768 -48.41251 1.8434529 545.43211 -409.59494 0 194800 -409.59609 -409.59609 -2.5107514 8.120247 -4.3839838 -11.268518 -409.59609 0 194900 -409.59615 -409.59615 -2.6490437 0.9035411 -4.2222498 -4.6284226 -409.59615 0 195000 -409.59616 -409.59616 -3.9576891 -0.67996272 -8.1194607 -3.0736438 -409.59616 0 195100 -409.59616 -409.59616 -1.4481243 -1.3767504 -0.16371978 -2.8039028 -409.59616 0 195200 -409.59616 -409.59616 0.1236728 0.53454791 -0.1027562 -0.060773306 -409.59616 0 195300 -409.59616 -409.59616 0.007701776 0.00079189518 0.0053927553 0.016920678 -409.59616 0 195400 -409.59616 -409.59616 0.00027971593 0.00067123082 -0.00046252906 0.00063044601 -409.59616 0 195410 -409.59616 -409.59616 0.0025856878 0.00094738481 0.0029946504 0.0038150282 -409.59616 0 Loop time of 0.602427 on 1 procs for 639 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 = -409.594937044 -409.596160924 -409.596160924 Force two-norm initial, final = 0.491193 4.25122e-06 Force max component initial, final = 0.467769 3.27166e-06 Final line search alpha, max atom move = 1 3.27166e-06 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49273 | 0.49273 | 0.49273 | 0.0 | 81.79 Neigh | 0.028337 | 0.028337 | 0.028337 | 0.0 | 4.70 Comm | 0.019703 | 0.019703 | 0.019703 | 0.0 | 3.27 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.02 Modify | 0.00068712 | 0.00068712 | 0.00068712 | 0.0 | 0.11 Other | | 0.06083 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 195410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195410 -409.56937 -409.56937 119.21816 -9.5321127 -0.69199021 367.87857 -409.56937 0 195500 -409.56994 -409.56994 -3.9718358 -11.441788 -1.5021423 1.0284227 -409.56994 0 195600 -409.56994 -409.56994 -0.15423627 0.27418022 -0.85080639 0.11391737 -409.56994 0 195700 -409.56994 -409.56994 0.020376913 0.096296837 0.04554761 -0.080713708 -409.56994 0 195800 -409.56994 -409.56994 -0.029768419 -0.088565246 0.0036354578 -0.004375469 -409.56994 0 195900 -409.56994 -409.56994 -1.7224988e-05 -1.3876226e-05 -2.1183096e-05 -1.6615642e-05 -409.56994 0 196000 -409.56994 -409.56994 1.4862431e-07 -2.6156931e-07 3.8629629e-07 3.2114594e-07 -409.56994 0 196078 -409.56994 -409.56994 -1.2402627e-09 -2.9022446e-09 -2.1586758e-09 1.3401322e-09 -409.56994 0 Loop time of 0.61268 on 1 procs for 668 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.56937209 -409.56994256 -409.56994256 Force two-norm initial, final = 0.330516 3.92929e-12 Force max component initial, final = 0.315546 2.48969e-12 Final line search alpha, max atom move = 1 2.48969e-12 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51259 | 0.51259 | 0.51259 | 0.0 | 83.66 Neigh | 0.016263 | 0.016263 | 0.016263 | 0.0 | 2.65 Comm | 0.019511 | 0.019511 | 0.019511 | 0.0 | 3.18 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.11 Other | | 0.06349 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 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 : 196078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196078 -409.55628 -409.55628 64.556603 9.2143311 -4.3255604 188.78104 -409.55628 0 196100 -409.55643 -409.55643 3.8333459 9.3766034 1.369027 0.75440721 -409.55643 0 196200 -409.55644 -409.55644 -0.34222758 -0.39741537 -0.62525406 -0.0040133029 -409.55644 0 196300 -409.55644 -409.55644 -0.096741302 -0.049550965 -0.13038633 -0.11028661 -409.55644 0 196400 -409.55644 -409.55644 -0.04337395 0.046908686 -0.12411497 -0.052915566 -409.55644 0 196500 -409.55644 -409.55644 -0.0005392173 -0.00063301257 -0.00043401158 -0.00055062775 -409.55644 0 196600 -409.55644 -409.55644 -2.6140198e-08 -1.2583214e-07 -1.772634e-07 2.2467494e-07 -409.55644 0 196694 -409.55644 -409.55644 -9.9924654e-09 -1.1098758e-08 -1.0672287e-08 -8.2063515e-09 -409.55644 0 Loop time of 0.584836 on 1 procs for 616 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 = -409.556280383 -409.556438934 -409.556438934 Force two-norm initial, final = 0.170135 1.96169e-11 Force max component initial, final = 0.161944 9.52151e-12 Final line search alpha, max atom move = 1 9.52151e-12 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48946 | 0.48946 | 0.48946 | 0.0 | 83.69 Neigh | 0.014404 | 0.014404 | 0.014404 | 0.0 | 2.46 Comm | 0.018642 | 0.018642 | 0.018642 | 0.0 | 3.19 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.12 Other | | 0.06151 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 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 : 196694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196694 -409.55641 -409.55641 5.4314612 15.132476 -10.246885 11.408792 -409.55641 0 196700 -409.55642 -409.55642 5.8721793 7.8170752 3.4647384 6.3347242 -409.55642 0 196800 -409.55642 -409.55642 -0.93587168 -1.9582409 0.78907602 -1.6384501 -409.55642 0 196900 -409.55642 -409.55642 -0.25761493 -0.67433314 0.29358391 -0.39209557 -409.55642 0 197000 -409.55642 -409.55642 -0.15359041 -0.48657978 0.042887172 -0.017078614 -409.55642 0 197100 -409.55642 -409.55642 -0.022903353 -0.010348401 0.017855886 -0.076217544 -409.55642 0 197127 -409.55642 -409.55642 5.7629679e-05 0.00016265042 0.0024952394 -0.0024850008 -409.55642 0 Loop time of 0.406549 on 1 procs for 433 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 = -409.556411336 -409.556421264 -409.556421264 Force two-norm initial, final = 0.0226651 3.06442e-06 Force max component initial, final = 0.0129821 2.14068e-06 Final line search alpha, max atom move = 1 2.14068e-06 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34758 | 0.34758 | 0.34758 | 0.0 | 85.49 Neigh | 0.0020819 | 0.0020819 | 0.0020819 | 0.0 | 0.51 Comm | 0.012592 | 0.012592 | 0.012592 | 0.0 | 3.10 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.03 Modify | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.12 Other | | 0.04367 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 197127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197127 -409.5696 -409.5696 -53.500632 16.966577 -15.469322 -161.99915 -409.5696 0 197200 -409.56973 -409.56973 -5.5883769 -6.0742743 -8.0346643 -2.656192 -409.56973 0 197300 -409.56973 -409.56973 -0.033898455 -1.3758745 0.35885933 0.91531982 -409.56973 0 197400 -409.56973 -409.56973 -1.0900272 -1.9088861 -1.2250532 -0.13614225 -409.56973 0 197500 -409.56973 -409.56973 0.01224887 -0.059908216 -0.30377919 0.40043401 -409.56973 0 197600 -409.56973 -409.56973 0.0018880947 0.0016045004 0.0022510819 0.0018087019 -409.56973 0 197700 -409.56973 -409.56973 -0.00012994768 -0.00040412025 0.00018000938 -0.00016573217 -409.56973 0 197800 -409.56973 -409.56973 -1.2687121e-06 -1.4355529e-06 -5.9341421e-06 3.5635586e-06 -409.56973 0 197810 -409.56973 -409.56973 1.3572874e-07 6.4987149e-07 3.2394608e-07 -5.6663135e-07 -409.56973 0 Loop time of 0.633611 on 1 procs for 683 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.569603069 -409.569732509 -409.569732509 Force two-norm initial, final = 0.147924 2.41498e-09 Force max component initial, final = 0.138979 5.57486e-10 Final line search alpha, max atom move = 1 5.57486e-10 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53192 | 0.53192 | 0.53192 | 0.0 | 83.95 Neigh | 0.013935 | 0.013935 | 0.013935 | 0.0 | 2.20 Comm | 0.020243 | 0.020243 | 0.020243 | 0.0 | 3.19 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.12 Other | | 0.06657 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 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 : 197810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197810 -409.59483 -409.59483 -107.72164 25.806489 -17.024723 -331.94669 -409.59483 0 197900 -409.59534 -409.59534 -2.0655234 -0.80753431 -0.64658728 -4.7424486 -409.59534 0 198000 -409.59534 -409.59534 -0.62443164 -0.66604463 0.21944362 -1.4266939 -409.59534 0 198100 -409.59534 -409.59534 -0.47536725 -0.32616613 0.088576329 -1.188512 -409.59534 0 198200 -409.59534 -409.59534 -0.042208528 -0.10450336 -0.061921096 0.039798868 -409.59534 0 198300 -409.59534 -409.59534 -0.00126072 -0.0078514319 0.0011267012 0.0029425706 -409.59534 0 198384 -409.59534 -409.59534 -0.00014686711 -7.2475993e-05 -0.00016607155 -0.0002020538 -409.59534 0 Loop time of 0.533362 on 1 procs for 574 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 = -409.594834031 -409.595336721 -409.595336721 Force two-norm initial, final = 0.299999 2.5032e-07 Force max component initial, final = 0.284762 1.73336e-07 Final line search alpha, max atom move = 1 1.73336e-07 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44003 | 0.44003 | 0.44003 | 0.0 | 82.50 Neigh | 0.018373 | 0.018373 | 0.018373 | 0.0 | 3.44 Comm | 0.019855 | 0.019855 | 0.019855 | 0.0 | 3.72 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00064468 | 0.00064468 | 0.00064468 | 0.0 | 0.12 Other | | 0.05437 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15577 Ave neighs/atom = 134.284 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 : 198384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198384 -409.63113 -409.63113 -155.37118 52.79441 -16.506769 -502.40118 -409.63113 0 198400 -409.63214 -409.63214 -23.21146 -62.753254 -4.292975 -2.5881506 -409.63214 0 198500 -409.63225 -409.63225 -0.37563001 3.1156171 4.1142792 -8.3567863 -409.63225 0 198600 -409.63225 -409.63225 -1.7039911 -0.077815726 -3.0134713 -2.0206862 -409.63225 0 198700 -409.63225 -409.63225 -0.43111107 -1.3916546 -0.27760438 0.37592576 -409.63225 0 198800 -409.63225 -409.63225 -0.0073232075 0.044284242 -0.061416989 -0.0048368751 -409.63225 0 198900 -409.63225 -409.63225 3.4615991e-05 -0.00032552437 0.00043523329 -5.8609475e-06 -409.63225 0 198914 -409.63225 -409.63225 0.0011461872 -0.00059833625 -0.00021043909 0.004247337 -409.63225 0 Loop time of 0.506108 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 = -409.631134835 -409.632254711 -409.632254711 Force two-norm initial, final = 0.453389 3.70208e-06 Force max component initial, final = 0.430943 3.64337e-06 Final line search alpha, max atom move = 1 3.64337e-06 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41276 | 0.41276 | 0.41276 | 0.0 | 81.56 Neigh | 0.023903 | 0.023903 | 0.023903 | 0.0 | 4.72 Comm | 0.016913 | 0.016913 | 0.016913 | 0.0 | 3.34 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.12 Other | | 0.05181 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 198914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198914 -409.67841 -409.67841 -203.59184 86.201864 -17.79169 -679.18569 -409.67841 0 199000 -409.68038 -409.68038 14.774948 15.898879 -0.90882167 29.334787 -409.68038 0 199100 -409.68042 -409.68042 6.3776465 1.7133848 8.3237181 9.0958365 -409.68042 0 199200 -409.68042 -409.68042 0.45258432 -0.1615673 0.78615243 0.73316784 -409.68042 0 199300 -409.68042 -409.68042 -0.0021425332 -0.51680718 0.58777796 -0.077398376 -409.68042 0 199400 -409.68042 -409.68042 0.0068120612 -0.011800962 0.02875196 0.003485186 -409.68042 0 199500 -409.68042 -409.68042 0.0045584669 0.013945516 -0.018209926 0.017939811 -409.68042 0 199600 -409.68042 -409.68042 -0.0021843564 -0.0031429044 -0.0011356412 -0.0022745235 -409.68042 0 199700 -409.68042 -409.68042 -3.5789042e-09 -2.5826136e-07 4.3746114e-07 -1.8993649e-07 -409.68042 0 199800 -409.68042 -409.68042 1.5787021e-08 3.7168141e-08 -6.1269395e-09 1.6319861e-08 -409.68042 0 199805 -409.68042 -409.68042 -1.5261493e-08 -2.3210518e-08 -6.0872626e-09 -1.6486697e-08 -409.68042 0 Loop time of 0.889986 on 1 procs for 891 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.678413645 -409.680422063 -409.680422063 Force two-norm initial, final = 0.612536 2.65572e-11 Force max component initial, final = 0.582494 1.99004e-11 Final line search alpha, max atom move = 1 1.99004e-11 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72025 | 0.72025 | 0.72025 | 0.0 | 80.93 Neigh | 0.046131 | 0.046131 | 0.046131 | 0.0 | 5.18 Comm | 0.029783 | 0.029783 | 0.029783 | 0.0 | 3.35 Output | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.03 Modify | 0.0011127 | 0.0011127 | 0.0011127 | 0.0 | 0.13 Other | | 0.09247 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 Neighbor list builds = 88 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 199805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199805 -409.73748 -409.73748 -257.60547 106.12065 -21.768192 -857.16887 -409.73748 0 199900 -409.74063 -409.74063 17.390953 10.05396 14.390978 27.727922 -409.74063 0 200000 -409.74065 -409.74065 -1.3554097 -8.0725116 2.329084 1.6771984 -409.74065 0 200100 -409.74065 -409.74065 -0.0023230494 -0.0089007212 0.0036952071 -0.001763634 -409.74065 0 200200 -409.74065 -409.74065 0.0026442054 0.0040098012 -0.00037824018 0.0043010552 -409.74065 0 200300 -409.74065 -409.74065 2.9977642e-07 -4.7290748e-06 -5.1631235e-06 1.0791528e-05 -409.74065 0 200400 -409.74065 -409.74065 9.294324e-09 3.0859236e-08 -2.2809686e-08 1.9833422e-08 -409.74065 0 200465 -409.74065 -409.74065 -4.2316149e-09 -9.8847153e-09 -4.5063848e-09 1.6962555e-09 -409.74065 0 Loop time of 0.656032 on 1 procs for 660 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.737475974 -409.740654069 -409.740654069 Force two-norm initial, final = 0.771364 1.00273e-11 Force max component initial, final = 0.734989 8.47254e-12 Final line search alpha, max atom move = 1 8.47254e-12 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52625 | 0.52625 | 0.52625 | 0.0 | 80.22 Neigh | 0.039621 | 0.039621 | 0.039621 | 0.0 | 6.04 Comm | 0.021979 | 0.021979 | 0.021979 | 0.0 | 3.35 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.11 Other | | 0.06731 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 200465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200465 -409.80924 -409.80924 -309.45838 112.15143 -25.079115 -1015.4474 -409.80924 0 200500 -409.81346 -409.81346 71.656131 118.09862 70.198711 26.671062 -409.81346 0 200600 -409.8137 -409.8137 8.3445541 12.255081 19.312494 -6.5339124 -409.8137 0 200700 -409.81373 -409.81373 4.373678 3.0761771 8.4163635 1.6284934 -409.81373 0 200800 -409.81374 -409.81374 -1.201531 0.16879393 -1.893659 -1.8797279 -409.81374 0 200900 -409.81374 -409.81374 -0.27281441 -0.82761926 -0.1477548 0.15693084 -409.81374 0 201000 -409.81374 -409.81374 -0.023393683 -0.1391092 0.0026362632 0.066291892 -409.81374 0 201100 -409.81374 -409.81374 -0.0864347 -0.18061638 -0.041559751 -0.037127968 -409.81374 0 201200 -409.81374 -409.81374 -0.00082445317 -0.0029116603 -0.0039696434 0.0044079442 -409.81374 0 201300 -409.81374 -409.81374 -7.6008765e-07 -6.2999914e-06 7.3396082e-06 -3.3198797e-06 -409.81374 0 201400 -409.81374 -409.81374 -3.3508205e-08 1.7010262e-08 -5.8609934e-07 4.6856446e-07 -409.81374 0 201474 -409.81374 -409.81374 8.7562093e-09 1.1518109e-08 6.4592089e-09 8.29131e-09 -409.81374 0 Loop time of 0.956783 on 1 procs for 1009 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.809235259 -409.813737062 -409.813737062 Force two-norm initial, final = 0.912137 1.63114e-11 Force max component initial, final = 0.87048 9.86924e-12 Final line search alpha, max atom move = 1 9.86924e-12 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77182 | 0.77182 | 0.77182 | 0.0 | 80.67 Neigh | 0.051424 | 0.051424 | 0.051424 | 0.0 | 5.37 Comm | 0.031936 | 0.031936 | 0.031936 | 0.0 | 3.34 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.02 Modify | 0.0011039 | 0.0011039 | 0.0011039 | 0.0 | 0.12 Other | | 0.1003 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 Neighbor list builds = 106 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201474 -409.89351 -409.89351 -347.22316 113.80542 -24.34128 -1131.1336 -409.89351 0 201500 -409.89877 -409.89877 -52.949182 17.909665 -194.43743 17.680219 -409.89877 0 201600 -409.89923 -409.89923 2.2467466 0.56522219 0.55313789 5.6218798 -409.89923 0 201700 -409.89924 -409.89924 -2.8577968 -4.3810309 -4.3681819 0.1758225 -409.89924 0 201800 -409.89924 -409.89924 -0.0029726428 -0.020163313 0.0027593957 0.0084859891 -409.89924 0 201900 -409.89924 -409.89924 -8.4051261e-07 1.497931e-07 3.3696489e-06 -6.0409798e-06 -409.89924 0 202000 -409.89924 -409.89924 -1.3662951e-09 1.3674555e-08 8.0731809e-09 -2.5846622e-08 -409.89924 0 202078 -409.89924 -409.89924 2.6336846e-09 4.4933253e-09 1.3140331e-09 2.0936955e-09 -409.89924 0 Loop time of 0.586093 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 = -409.893512748 -409.899240736 -409.899240736 Force two-norm initial, final = 1.01611 5.1391e-12 Force max component initial, final = 0.96935 3.84867e-12 Final line search alpha, max atom move = 1 3.84867e-12 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45556 | 0.45556 | 0.45556 | 0.0 | 77.73 Neigh | 0.052087 | 0.052087 | 0.052087 | 0.0 | 8.89 Comm | 0.02048 | 0.02048 | 0.02048 | 0.0 | 3.49 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.11 Other | | 0.05723 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 Neighbor list builds = 108 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 202078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202078 -409.98839 -409.98839 -370.75089 105.42908 -21.917094 -1195.7647 -409.98839 0 202100 -409.99449 -409.99449 24.671849 10.168047 74.121816 -10.274317 -409.99449 0 202200 -409.99504 -409.99504 6.9304156 -5.9381217 16.621376 10.107993 -409.99504 0 202300 -409.99505 -409.99505 0.066136915 -0.4149832 0.091744945 0.521649 -409.99505 0 202400 -409.99505 -409.99505 0.060610923 0.23617886 0.20559135 -0.25993744 -409.99505 0 202500 -409.99505 -409.99505 0.00076349034 -0.0010115507 0.0044125825 -0.0011105608 -409.99505 0 202600 -409.99505 -409.99505 1.5799737e-05 3.6779666e-05 4.0028499e-05 -2.9408952e-05 -409.99505 0 202700 -409.99505 -409.99505 2.4393095e-06 2.2866557e-06 2.4928434e-06 2.5384295e-06 -409.99505 0 202789 -409.99505 -409.99505 -5.6426069e-09 -3.5445266e-09 -6.7612335e-09 -6.6220606e-09 -409.99505 0 Loop time of 0.648555 on 1 procs for 711 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.988392062 -409.995045372 -409.995045372 Force two-norm initial, final = 1.07532 4.78626e-11 Force max component initial, final = 1.02439 1.05626e-11 Final line search alpha, max atom move = 1 1.05626e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53635 | 0.53635 | 0.53635 | 0.0 | 82.70 Neigh | 0.023379 | 0.023379 | 0.023379 | 0.0 | 3.60 Comm | 0.02126 | 0.02126 | 0.02126 | 0.0 | 3.28 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00083327 | 0.00083327 | 0.00083327 | 0.0 | 0.13 Other | | 0.06659 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15668 ave 15668 max 15668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15668 Ave neighs/atom = 135.069 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 : 202789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202789 -410.09038 -410.09038 -382.48251 77.851213 -15.727499 -1209.5712 -410.09038 0 202800 -410.0963 -410.0963 -11.403741 -11.133291 -63.327852 40.249919 -410.0963 0 202900 -410.09748 -410.09748 24.548604 -6.5079483 16.247688 63.906073 -410.09748 0 203000 -410.09751 -410.09751 0.20590228 0.42257034 -0.066094016 0.26123052 -410.09751 0 203100 -410.09751 -410.09751 0.058494214 0.00071430112 0.04142904 0.1333393 -410.09751 0 203194 -410.09751 -410.09751 -0.0005639416 -0.013781692 0.031756968 -0.0196671 -410.09751 0 Loop time of 0.380158 on 1 procs for 405 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.090381296 -410.097508952 -410.097508952 Force two-norm initial, final = 1.08888 3.45312e-05 Force max component initial, final = 1.03586 2.71874e-05 Final line search alpha, max atom move = 1 2.71874e-05 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29129 | 0.29129 | 0.29129 | 0.0 | 76.62 Neigh | 0.039397 | 0.039397 | 0.039397 | 0.0 | 10.36 Comm | 0.013223 | 0.013223 | 0.013223 | 0.0 | 3.48 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00041938 | 0.00041938 | 0.00041938 | 0.0 | 0.11 Other | | 0.03575 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15668 ave 15668 max 15668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15668 Ave neighs/atom = 135.069 Neighbor list builds = 92 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 203194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203194 -410.19445 -410.19445 -374.65923 39.074896 4.4468943 -1167.4995 -410.19445 0 203200 -410.19948 -410.19948 60.764333 -22.132122 163.76219 40.662931 -410.19948 0 203300 -410.20139 -410.20139 -4.2126019 -4.4007707 13.82304 -22.060074 -410.20139 0 203400 -410.2014 -410.2014 0.3804987 0.21954609 0.61723027 0.30471972 -410.2014 0 203500 -410.2014 -410.2014 0.71565698 0.2465337 1.3996201 0.50081711 -410.2014 0 203600 -410.2014 -410.2014 -0.10140535 -0.085909735 -0.035729545 -0.18257676 -410.2014 0 203700 -410.2014 -410.2014 -0.018252866 -0.0069478081 0.0053962455 -0.053207036 -410.2014 0 203800 -410.2014 -410.2014 0.00013027427 0.00010613331 0.00019748646 8.7203043e-05 -410.2014 0 203900 -410.2014 -410.2014 9.1535175e-06 7.7751421e-06 8.3235486e-06 1.1361862e-05 -410.2014 0 204000 -410.2014 -410.2014 -3.1157402e-09 1.6495634e-09 -1.5966279e-08 4.9694951e-09 -410.2014 0 204035 -410.2014 -410.2014 -5.0576398e-09 7.1487135e-09 -8.160925e-09 -1.4160708e-08 -410.2014 0 Loop time of 0.734484 on 1 procs for 841 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.194446757 -410.201404873 -410.201404873 Force two-norm initial, final = 1.05243 1.57174e-11 Force max component initial, final = 0.999491 1.21255e-11 Final line search alpha, max atom move = 1 1.21255e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60542 | 0.60542 | 0.60542 | 0.0 | 82.43 Neigh | 0.029151 | 0.029151 | 0.029151 | 0.0 | 3.97 Comm | 0.024411 | 0.024411 | 0.024411 | 0.0 | 3.32 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.03 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.12 Other | | 0.07443 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 204035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204035 -410.29387 -410.29387 -342.09528 -6.547173 43.353116 -1063.0918 -410.29387 0 204100 -410.29981 -410.29981 -61.194645 5.7585823 -104.96309 -84.379424 -410.29981 0 204200 -410.29989 -410.29989 -8.0369148 -4.5173637 -3.6890277 -15.904353 -410.29989 0 204300 -410.29989 -410.29989 -2.9151153 -2.1295031 -4.163212 -2.4526309 -410.29989 0 204400 -410.2999 -410.2999 3.1289633 4.8501576 8.0751568 -3.5384246 -410.2999 0 204500 -410.2999 -410.2999 -0.062116042 0.052649215 -0.14813952 -0.090857824 -410.2999 0 204600 -410.2999 -410.2999 -0.015186111 0.041212227 -0.054577603 -0.032192959 -410.2999 0 204700 -410.2999 -410.2999 -0.006119304 0.016165976 -0.015436948 -0.019086939 -410.2999 0 204800 -410.2999 -410.2999 -0.001650672 -0.0023928775 -0.0020492031 -0.00050993555 -410.2999 0 204900 -410.2999 -410.2999 -5.4476652e-07 -1.3441304e-06 -6.1796885e-06 5.8895193e-06 -410.2999 0 205000 -410.2999 -410.2999 -8.7440079e-08 -3.4231344e-08 -1.7767223e-07 -5.0416659e-08 -410.2999 0 205011 -410.2999 -410.2999 9.8874669e-09 1.0844048e-08 1.3685509e-08 5.1328436e-09 -410.2999 0 Loop time of 0.862968 on 1 procs for 976 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 = -410.293874118 -410.299897125 -410.299897125 Force two-norm initial, final = 0.960944 1.99495e-11 Force max component initial, final = 0.909817 1.17085e-11 Final line search alpha, max atom move = 1 1.17085e-11 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71307 | 0.71307 | 0.71307 | 0.0 | 82.63 Neigh | 0.032939 | 0.032939 | 0.032939 | 0.0 | 3.82 Comm | 0.028318 | 0.028318 | 0.028318 | 0.0 | 3.28 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.02 Modify | 0.0010264 | 0.0010264 | 0.0010264 | 0.0 | 0.12 Other | | 0.08741 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15637 ave 15637 max 15637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15637 Ave neighs/atom = 134.802 Neighbor list builds = 75 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 : 205011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205011 -410.38079 -410.38079 -285.77351 -62.719983 97.170626 -891.77117 -410.38079 0 205100 -410.38519 -410.38519 18.558357 5.7685066 -14.628733 64.535296 -410.38519 0 205200 -410.3852 -410.3852 1.7055475 0.36241546 1.8882432 2.865984 -410.3852 0 205300 -410.3852 -410.3852 1.4310841 3.0377439 0.23224223 1.0232661 -410.3852 0 205400 -410.3852 -410.3852 -0.025012292 -0.16689397 -0.12385199 0.21570908 -410.3852 0 205500 -410.3852 -410.3852 -0.0024178493 0.013801264 0.006861678 -0.02791649 -410.3852 0 205547 -410.3852 -410.3852 0.0006073964 0.0030759032 0.00077411291 -0.0020278269 -410.3852 0 Loop time of 0.523242 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 = -410.38079372 -410.38519963 -410.38519963 Force two-norm initial, final = 0.813367 8.74147e-06 Force max component initial, final = 0.762981 2.63079e-06 Final line search alpha, max atom move = 1 2.63079e-06 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41302 | 0.41302 | 0.41302 | 0.0 | 78.93 Neigh | 0.039446 | 0.039446 | 0.039446 | 0.0 | 7.54 Comm | 0.017874 | 0.017874 | 0.017874 | 0.0 | 3.42 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.11 Other | | 0.05221 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 205547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205547 -410.44748 -410.44748 -208.67646 -129.12444 158.73974 -655.64468 -410.44748 0 205600 -410.44993 -410.44993 14.737522 11.113639 77.714923 -44.615997 -410.44993 0 205700 -410.44997 -410.44997 0.5296455 1.5604635 0.90488165 -0.87640865 -410.44997 0 205800 -410.44997 -410.44997 0.28180133 0.50988454 0.56500151 -0.22948205 -410.44997 0 205900 -410.44997 -410.44997 0.10385284 0.4991436 1.1101799 -1.2977649 -410.44997 0 206000 -410.44997 -410.44997 0.0039608562 -0.021851728 0.021553516 0.01218078 -410.44997 0 206074 -410.44997 -410.44997 0.00064563054 0.0005300144 0.0007559277 0.00065094952 -410.44997 0 Loop time of 0.481805 on 1 procs for 527 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.447480706 -410.449968265 -410.449968265 Force two-norm initial, final = 0.620473 1.13544e-06 Force max component initial, final = 0.560827 6.46402e-07 Final line search alpha, max atom move = 1 6.46402e-07 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38889 | 0.38889 | 0.38889 | 0.0 | 80.72 Neigh | 0.028127 | 0.028127 | 0.028127 | 0.0 | 5.84 Comm | 0.016126 | 0.016126 | 0.016126 | 0.0 | 3.35 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.11 Other | | 0.04801 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 206074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206074 -410.48825 -410.48825 -117.61686 -199.09798 219.6725 -373.42509 -410.48825 0 206100 -410.48907 -410.48907 -3.7165591 4.3554521 -3.4609705 -12.044159 -410.48907 0 206200 -410.48913 -410.48913 -6.8785925 -1.4376401 -3.8001545 -15.397983 -410.48913 0 206300 -410.48914 -410.48914 -4.5332445 -8.0467918 -6.5990749 1.0461332 -410.48914 0 206400 -410.48914 -410.48914 -2.5308101 -2.2077408 0.18182451 -5.5665141 -410.48914 0 206500 -410.48914 -410.48914 1.8910564 2.8696543 0.92000154 1.8835134 -410.48914 0 206600 -410.48914 -410.48914 -0.59297248 0.62660829 -0.94694492 -1.4585808 -410.48914 0 206700 -410.48914 -410.48914 -0.13125767 -0.34104196 0.33976722 -0.39249828 -410.48914 0 206800 -410.48914 -410.48914 -0.36968999 -0.4643107 -0.25290615 -0.39185311 -410.48914 0 206900 -410.48914 -410.48914 -0.0020071765 0.0010109315 -0.012772192 0.005739731 -410.48914 0 207000 -410.48914 -410.48914 1.4718936e-06 3.5462952e-06 -2.1680867e-06 3.0374722e-06 -410.48914 0 207100 -410.48914 -410.48914 6.8565202e-07 5.2029703e-07 8.660028e-07 6.7065623e-07 -410.48914 0 207168 -410.48914 -410.48914 5.5064838e-09 1.6723293e-08 -1.0027902e-08 9.8240598e-09 -410.48914 0 Loop time of 0.918233 on 1 procs for 1094 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.488246886 -410.489141042 -410.489141042 Force two-norm initial, final = 0.425084 2.10823e-11 Force max component initial, final = 0.319369 1.43027e-11 Final line search alpha, max atom move = 1 1.43027e-11 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76776 | 0.76776 | 0.76776 | 0.0 | 83.61 Neigh | 0.02641 | 0.02641 | 0.02641 | 0.0 | 2.88 Comm | 0.029814 | 0.029814 | 0.029814 | 0.0 | 3.25 Output | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.03 Modify | 0.0011058 | 0.0011058 | 0.0011058 | 0.0 | 0.12 Other | | 0.09288 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 207168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207168 -410.50134 -410.50134 -26.891143 -264.56651 269.71265 -85.819572 -410.50134 0 207200 -410.50147 -410.50147 2.5391807 1.4022397 2.1886133 4.0266893 -410.50147 0 207300 -410.50147 -410.50147 -0.015763677 1.2961927 -1.5661662 0.22268247 -410.50147 0 207400 -410.50147 -410.50147 -0.034407848 -0.037908484 -0.059030463 -0.0062845973 -410.50147 0 207500 -410.50147 -410.50147 0.05224694 0.065469245 0.016631377 0.074640198 -410.50147 0 207600 -410.50147 -410.50147 4.7604879e-07 -1.7820869e-05 1.5049825e-05 4.1991911e-06 -410.50147 0 207700 -410.50147 -410.50147 -3.1155783e-07 4.3553809e-07 1.7190982e-07 -1.5421214e-06 -410.50147 0 207738 -410.50147 -410.50147 -1.0086462e-06 -1.1448753e-06 -1.090317e-06 -7.9074631e-07 -410.50147 0 Loop time of 0.467049 on 1 procs for 570 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.501336694 -410.501473712 -410.501473712 Force two-norm initial, final = 0.333683 1.51379e-09 Force max component initial, final = 0.230649 9.79248e-10 Final line search alpha, max atom move = 1 9.79248e-10 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39767 | 0.39767 | 0.39767 | 0.0 | 85.15 Neigh | 0.0053227 | 0.0053227 | 0.0053227 | 0.0 | 1.14 Comm | 0.014944 | 0.014944 | 0.014944 | 0.0 | 3.20 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.12 Other | | 0.04845 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 207738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207738 -410.48952 -410.48952 46.914324 -318.71631 300.0354 159.42389 -410.48952 0 207800 -410.48973 -410.48973 1.069997 0.36567812 0.6910321 2.1532808 -410.48973 0 207900 -410.48973 -410.48973 -0.36591586 -0.5001134 0.089981954 -0.68761613 -410.48973 0 208000 -410.48973 -410.48973 -0.0019111406 -0.0058872224 0.012508215 -0.012354414 -410.48973 0 208100 -410.48973 -410.48973 -2.9421045e-05 0.00064212587 0.00063415694 -0.0013645459 -410.48973 0 208200 -410.48973 -410.48973 -2.4397027e-07 -7.6345449e-08 3.5269559e-07 -1.008261e-06 -410.48973 0 208254 -410.48973 -410.48973 1.1751064e-10 1.1242966e-09 1.109018e-09 -1.8807828e-09 -410.48973 0 Loop time of 0.447885 on 1 procs for 516 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.489523872 -410.489733169 -410.489733169 Force two-norm initial, final = 0.401246 5.17638e-12 Force max component initial, final = 0.27255 1.60828e-12 Final line search alpha, max atom move = 1 1.60828e-12 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38234 | 0.38234 | 0.38234 | 0.0 | 85.37 Neigh | 0.003531 | 0.003531 | 0.003531 | 0.0 | 0.79 Comm | 0.014216 | 0.014216 | 0.014216 | 0.0 | 3.17 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.12 Other | | 0.04714 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 208254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208254 -410.45215 -410.45215 105.87615 15.497861 -59.287804 361.41841 -410.45215 0 208300 -410.45288 -410.45288 13.635551 6.1052959 21.913013 12.888345 -410.45288 0 208400 -410.4529 -410.4529 0.52954096 0.083903747 0.15772919 1.34699 -410.4529 0 208500 -410.45291 -410.45291 1.643559 0.94184281 1.3820924 2.6067418 -410.45291 0 208600 -410.45291 -410.45291 0.7645258 0.83902382 1.1939627 0.26059093 -410.45291 0 208700 -410.45291 -410.45291 -0.069843506 -0.11102862 -0.011885361 -0.086616537 -410.45291 0 208800 -410.45291 -410.45291 -0.001035102 0.0014673653 -0.0074504701 0.0028777989 -410.45291 0 208900 -410.45291 -410.45291 -5.1407896e-05 -4.0701193e-05 -7.0102892e-05 -4.3419602e-05 -410.45291 0 209000 -410.45291 -410.45291 5.6118666e-06 7.2638143e-06 4.4820054e-06 5.08978e-06 -410.45291 0 209070 -410.45291 -410.45291 -8.7543228e-10 -4.3893314e-12 -3.075323e-09 4.534155e-10 -410.45291 0 Loop time of 0.676603 on 1 procs for 816 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.452154931 -410.452906229 -410.452906229 Force two-norm initial, final = 0.334215 4.24987e-12 Force max component initial, final = 0.309077 2.63036e-12 Final line search alpha, max atom move = 1 2.63036e-12 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56726 | 0.56726 | 0.56726 | 0.0 | 83.84 Neigh | 0.017991 | 0.017991 | 0.017991 | 0.0 | 2.66 Comm | 0.022043 | 0.022043 | 0.022043 | 0.0 | 3.26 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00082874 | 0.00082874 | 0.00082874 | 0.0 | 0.12 Other | | 0.06832 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 45 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 : 209070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209070 -410.41553 -410.41553 116.48431 -339.39468 280.11991 408.7277 -410.41553 0 209100 -410.41643 -410.41643 39.1175 29.936711 37.408176 50.007614 -410.41643 0 209200 -410.41647 -410.41647 -0.49717869 2.5007249 -2.613232 -1.379029 -410.41647 0 209300 -410.41647 -410.41647 -1.1682295 -0.68797022 -1.8196004 -0.99711802 -410.41647 0 209400 -410.41647 -410.41647 -0.20834106 -0.067248556 -0.38094692 -0.17682769 -410.41647 0 209500 -410.41647 -410.41647 -0.0016880437 -0.028822769 0.0028679717 0.020890666 -410.41647 0 209600 -410.41647 -410.41647 -4.4972916e-06 -3.2032185e-05 2.0494892e-05 -1.9545818e-06 -410.41647 0 209700 -410.41647 -410.41647 3.1454153e-09 -1.0671777e-07 -1.2664373e-07 2.4279775e-07 -410.41647 0 209772 -410.41647 -410.41647 -6.688863e-09 -6.456822e-09 -7.1509533e-09 -6.4588137e-09 -410.41647 0 Loop time of 0.599089 on 1 procs for 702 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.415529558 -410.416471005 -410.416471005 Force two-norm initial, final = 0.52848 1.31481e-11 Force max component initial, final = 0.349561 6.11508e-12 Final line search alpha, max atom move = 1 6.11508e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5014 | 0.5014 | 0.5014 | 0.0 | 83.69 Neigh | 0.016151 | 0.016151 | 0.016151 | 0.0 | 2.70 Comm | 0.019579 | 0.019579 | 0.019579 | 0.0 | 3.27 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 0.12 Other | | 0.06111 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 209772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209772 -410.36839 -410.36839 145.69623 -339.34073 271.53183 504.8976 -410.36839 0 209800 -410.36967 -410.36967 50.704049 17.203687 58.795072 76.11339 -410.36967 0 209900 -410.36977 -410.36977 0.32674813 0.11840885 0.45051804 0.41131749 -410.36977 0 210000 -410.36977 -410.36977 0.036897532 0.25086069 -0.030808974 -0.10935912 -410.36977 0 210100 -410.36977 -410.36977 0.0072356528 0.0078475413 0.0026470912 0.011212326 -410.36977 0 210200 -410.36977 -410.36977 -2.823315e-08 -4.2295962e-07 -5.1876933e-07 8.570295e-07 -410.36977 0 210277 -410.36977 -410.36977 1.5386982e-08 4.11864e-08 1.5504761e-08 -1.0530216e-08 -410.36977 0 Loop time of 0.433618 on 1 procs for 505 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.368386784 -410.369766755 -410.369766755 Force two-norm initial, final = 0.590396 4.58003e-11 Force max component initial, final = 0.431845 3.52414e-11 Final line search alpha, max atom move = 1 3.52414e-11 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35839 | 0.35839 | 0.35839 | 0.0 | 82.65 Neigh | 0.016399 | 0.016399 | 0.016399 | 0.0 | 3.78 Comm | 0.014364 | 0.014364 | 0.014364 | 0.0 | 3.31 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 0.11 Other | | 0.04388 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 210277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210277 -410.31779 -410.31779 167.01436 -296.49086 248.30658 549.22734 -410.31779 0 210300 -410.3192 -410.3192 42.370148 -3.9517257 104.20308 26.859086 -410.3192 0 210400 -410.31933 -410.31933 -1.2205427 0.91231194 -1.8055308 -2.7684091 -410.31933 0 210500 -410.31933 -410.31933 0.20247394 0.51150687 -0.095057799 0.19097274 -410.31933 0 210600 -410.31933 -410.31933 0.016681823 0.022032278 0.015522835 0.012490356 -410.31933 0 210700 -410.31933 -410.31933 1.5607102e-05 2.0119226e-05 1.0806594e-05 1.5895484e-05 -410.31933 0 210800 -410.31933 -410.31933 -6.7786618e-09 -9.6770191e-09 8.4960222e-09 -1.9154988e-08 -410.31933 0 210814 -410.31933 -410.31933 -4.2124353e-09 -3.8229143e-09 -7.4107989e-09 -1.4035927e-09 -410.31933 0 Loop time of 0.496267 on 1 procs for 537 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.317787594 -410.319334997 -410.319334997 Force two-norm initial, final = 0.597828 1.0254e-11 Force max component initial, final = 0.469809 6.33911e-12 Final line search alpha, max atom move = 1 6.33911e-12 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40564 | 0.40564 | 0.40564 | 0.0 | 81.74 Neigh | 0.022418 | 0.022418 | 0.022418 | 0.0 | 4.52 Comm | 0.016871 | 0.016871 | 0.016871 | 0.0 | 3.40 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.03 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.11 Other | | 0.05067 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 210814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210814 -410.26935 -410.26935 186.32675 -207.3304 215.57377 550.73689 -410.26935 0 210900 -410.2708 -410.2708 -5.2739385 -6.4018267 -8.5142577 -0.9057311 -410.2708 0 211000 -410.27081 -410.27081 -1.7248687 -3.6949176 -2.9748978 1.4952092 -410.27081 0 211100 -410.27081 -410.27081 -0.44966191 0.79824743 -0.83214463 -1.3150885 -410.27081 0 211200 -410.27081 -410.27081 0.011662706 0.58882189 -0.30610476 -0.247729 -410.27081 0 211300 -410.27081 -410.27081 -2.1383018e-08 -1.0484905e-05 -5.9142332e-06 1.6334989e-05 -410.27081 0 211400 -410.27081 -410.27081 4.4870502e-08 1.7518951e-07 7.8959495e-08 -1.195375e-07 -410.27081 0 211461 -410.27081 -410.27081 7.3026038e-09 9.0303326e-09 6.6205306e-09 6.2569481e-09 -410.27081 0 Loop time of 0.565131 on 1 procs for 647 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 = -410.26935047 -410.270805983 -410.270805983 Force two-norm initial, final = 0.559402 1.30898e-11 Force max component initial, final = 0.471156 7.72792e-12 Final line search alpha, max atom move = 1 7.72792e-12 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46813 | 0.46813 | 0.46813 | 0.0 | 82.84 Neigh | 0.020931 | 0.020931 | 0.020931 | 0.0 | 3.70 Comm | 0.018742 | 0.018742 | 0.018742 | 0.0 | 3.32 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.12 Other | | 0.05652 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15637 ave 15637 max 15637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15637 Ave neighs/atom = 134.802 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 : 211461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211461 -410.22734 -410.22734 198.9361 -91.527375 177.32317 511.01252 -410.22734 0 211500 -410.22846 -410.22846 -69.84517 -138.77041 8.1167173 -78.881819 -410.22846 0 211600 -410.22851 -410.22851 2.0086213 2.6230241 1.1361885 2.2666514 -410.22851 0 211700 -410.22851 -410.22851 -0.28387685 -0.11698751 -0.39783856 -0.33680449 -410.22851 0 211800 -410.22851 -410.22851 -0.536354 -0.89577873 -0.1532217 -0.56006156 -410.22851 0 211900 -410.22851 -410.22851 0.10737247 0.13974788 0.13399452 0.04837502 -410.22851 0 212000 -410.22851 -410.22851 0.0003920393 0.00013439226 0.00062062757 0.00042109805 -410.22851 0 212100 -410.22851 -410.22851 4.8101685e-06 2.0142025e-05 1.1722748e-05 -1.7434267e-05 -410.22851 0 212200 -410.22851 -410.22851 7.3717983e-07 7.5238261e-07 7.362678e-07 7.2288908e-07 -410.22851 0 212265 -410.22851 -410.22851 1.7303435e-09 5.4158656e-09 -1.9940808e-09 1.7692458e-09 -410.22851 0 Loop time of 0.70079 on 1 procs for 804 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.227338911 -410.228510393 -410.228510393 Force two-norm initial, final = 0.490281 7.61165e-12 Force max component initial, final = 0.437232 4.63504e-12 Final line search alpha, max atom move = 1 4.63504e-12 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5805 | 0.5805 | 0.5805 | 0.0 | 82.83 Neigh | 0.026456 | 0.026456 | 0.026456 | 0.0 | 3.78 Comm | 0.022895 | 0.022895 | 0.022895 | 0.0 | 3.27 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00081658 | 0.00081658 | 0.00081658 | 0.0 | 0.12 Other | | 0.06998 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 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 : 212265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212265 -410.19463 -410.19463 192.66866 12.625193 135.28361 430.09717 -410.19463 0 212300 -410.19538 -410.19538 -9.0408665 3.7781348 -14.561399 -16.339335 -410.19538 0 212400 -410.19541 -410.19541 -1.4745634 -0.019173052 -3.5434877 -0.8610295 -410.19541 0 212500 -410.19541 -410.19541 0.48038981 -0.31280513 0.66523701 1.0887375 -410.19541 0 212600 -410.19541 -410.19541 0.34900678 -0.075013277 0.67214042 0.44989321 -410.19541 0 212700 -410.19541 -410.19541 0.0088709503 -0.018849606 0.0004335721 0.045028885 -410.19541 0 212800 -410.19541 -410.19541 -1.4079869e-07 1.5647043e-06 -1.2973251e-06 -6.8977528e-07 -410.19541 0 212900 -410.19541 -410.19541 2.8419545e-08 3.3835077e-08 2.9910166e-08 2.151339e-08 -410.19541 0 212984 -410.19541 -410.19541 2.30214e-08 8.5149213e-09 3.2389542e-08 2.8159736e-08 -410.19541 0 Loop time of 0.617634 on 1 procs for 719 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.194634924 -410.195414293 -410.195414293 Force two-norm initial, final = 0.402265 3.75935e-11 Force max component initial, final = 0.368054 2.77213e-11 Final line search alpha, max atom move = 1 2.77213e-11 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5164 | 0.5164 | 0.5164 | 0.0 | 83.61 Neigh | 0.017729 | 0.017729 | 0.017729 | 0.0 | 2.87 Comm | 0.02006 | 0.02006 | 0.02006 | 0.0 | 3.25 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.03 Modify | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 0.11 Other | | 0.06259 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 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 : 212984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212984 -410.17296 -410.17296 153.4885 60.596085 88.039593 311.82982 -410.17296 0 213000 -410.17328 -410.17328 0.72613492 3.443417 0.60369255 -1.8687048 -410.17328 0 213100 -410.17334 -410.17334 -1.4155799 -1.1636912 -0.76685266 -2.3161958 -410.17334 0 213200 -410.17334 -410.17334 -2.5198476 -4.6275575 -0.39418079 -2.5378046 -410.17334 0 213300 -410.17334 -410.17334 -0.20196192 0.014803411 -0.43333653 -0.18735265 -410.17334 0 213400 -410.17334 -410.17334 -0.47296638 -0.32571036 -0.33811279 -0.755076 -410.17334 0 213500 -410.17334 -410.17334 0.00018292503 0.00073620395 6.6903004e-05 -0.00025433186 -410.17334 0 213597 -410.17334 -410.17334 -2.586787e-05 -2.091435e-05 -4.2884855e-05 -1.3804405e-05 -410.17334 0 Loop time of 0.524237 on 1 procs for 613 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 = -410.172960976 -410.173337599 -410.173337599 Force two-norm initial, final = 0.292183 5.27851e-08 Force max component initial, final = 0.266886 3.67089e-08 Final line search alpha, max atom move = 1 3.67089e-08 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44041 | 0.44041 | 0.44041 | 0.0 | 84.01 Neigh | 0.014191 | 0.014191 | 0.014191 | 0.0 | 2.71 Comm | 0.016509 | 0.016509 | 0.016509 | 0.0 | 3.15 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00058031 | 0.00058031 | 0.00058031 | 0.0 | 0.11 Other | | 0.05242 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 213597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213597 -410.16308 -410.16308 83.608923 45.884562 35.552323 169.38988 -410.16308 0 213600 -410.16309 -410.16309 123.17094 82.45704 116.28801 170.76776 -410.16309 0 213700 -410.16317 -410.16317 -0.70184648 0.084726176 -2.4961665 0.3059009 -410.16317 0 213800 -410.16317 -410.16317 -0.2768964 -0.16537397 -0.52824877 -0.13706646 -410.16317 0 213900 -410.16317 -410.16317 -0.34390917 -0.18114941 -0.55020849 -0.30036962 -410.16317 0 214000 -410.16317 -410.16317 -0.25608613 -0.27499697 -0.19769721 -0.29556423 -410.16317 0 214100 -410.16317 -410.16317 -0.00014107787 -0.00019221295 -0.00015547655 -7.5544102e-05 -410.16317 0 214200 -410.16317 -410.16317 -5.0064207e-06 -4.4415787e-06 -2.9878256e-06 -7.5898577e-06 -410.16317 0 214300 -410.16317 -410.16317 -1.061129e-08 -5.1893278e-08 1.7356838e-08 2.7025704e-09 -410.16317 0 214400 -410.16317 -410.16317 -5.4090519e-09 -6.5781132e-09 -5.4588022e-09 -4.1902403e-09 -410.16317 0 214419 -410.16317 -410.16317 -1.3719317e-09 2.2988492e-11 -3.8522746e-09 -2.8650908e-10 -410.16317 0 Loop time of 0.648463 on 1 procs for 822 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 = -410.163079201 -410.163169393 -410.163169393 Force two-norm initial, final = 0.156913 3.76859e-12 Force max component initial, final = 0.144993 3.29771e-12 Final line search alpha, max atom move = 1 3.29771e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55211 | 0.55211 | 0.55211 | 0.0 | 85.14 Neigh | 0.012244 | 0.012244 | 0.012244 | 0.0 | 1.89 Comm | 0.019918 | 0.019918 | 0.019918 | 0.0 | 3.07 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00076723 | 0.00076723 | 0.00076723 | 0.0 | 0.12 Other | | 0.06326 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 214419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214419 -410.16499 -410.16499 0.50222675 1.9097938 -18.152574 17.74946 -410.16499 0 214500 -410.16501 -410.16501 -0.60625328 -0.65362425 -0.64424046 -0.52089512 -410.16501 0 214600 -410.16501 -410.16501 -0.0080049337 -0.13510845 -0.065375675 0.17646932 -410.16501 0 214700 -410.16501 -410.16501 -0.034676848 -0.023012781 -0.040746876 -0.040270885 -410.16501 0 214800 -410.16501 -410.16501 -2.221591e-06 -5.6585985e-05 3.1126344e-05 1.8794868e-05 -410.16501 0 214885 -410.16501 -410.16501 -1.566265e-09 2.3620209e-08 -8.777086e-09 -1.9541918e-08 -410.16501 0 Loop time of 0.397748 on 1 procs for 466 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.164986386 -410.165005813 -410.165005813 Force two-norm initial, final = 0.0303412 3.17419e-11 Force max component initial, final = 0.015539 2.02195e-11 Final line search alpha, max atom move = 1 2.02195e-11 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34257 | 0.34257 | 0.34257 | 0.0 | 86.13 Neigh | 0.00085115 | 0.00085115 | 0.00085115 | 0.0 | 0.21 Comm | 0.012237 | 0.012237 | 0.012237 | 0.0 | 3.08 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.03 Modify | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.12 Other | | 0.0415 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 214885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214885 -410.17815 -410.17815 -75.174985 -26.086867 -67.766109 -131.67198 -410.17815 0 214900 -410.17832 -410.17832 -9.4900713 10.100755 -26.641528 -11.929442 -410.17832 0 215000 -410.17833 -410.17833 -5.7906945 -5.8176529 -4.5669635 -6.9874671 -410.17833 0 215100 -410.17833 -410.17833 -1.5640491 -1.4537029 -2.0538277 -1.1846169 -410.17833 0 215200 -410.17833 -410.17833 -0.28164337 -0.51021612 -0.33877291 0.0040589246 -410.17833 0 215300 -410.17833 -410.17833 -0.19226626 -0.27136138 -0.10969137 -0.19574603 -410.17833 0 215384 -410.17833 -410.17833 9.8758438e-07 -5.9634316e-05 -0.00023335847 0.00029595554 -410.17833 0 Loop time of 0.407528 on 1 procs for 499 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 = -410.178153566 -410.178334314 -410.178334314 Force two-norm initial, final = 0.142258 3.5906e-07 Force max component initial, final = 0.112714 2.5334e-07 Final line search alpha, max atom move = 1 2.5334e-07 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34607 | 0.34607 | 0.34607 | 0.0 | 84.92 Neigh | 0.0075841 | 0.0075841 | 0.0075841 | 0.0 | 1.86 Comm | 0.012981 | 0.012981 | 0.012981 | 0.0 | 3.19 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.12 Other | | 0.04031 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 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 : 215384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215384 -410.20165 -410.20165 -127.01708 -1.5104263 -110.59855 -268.94228 -410.20165 0 215400 -410.20212 -410.20212 -73.77517 -106.50864 -100.14579 -14.67108 -410.20212 0 215500 -410.20216 -410.20216 -0.26326726 -0.69983848 -0.6791395 0.58917619 -410.20216 0 215600 -410.20216 -410.20216 -0.45275804 -0.89820052 -0.33244644 -0.12762717 -410.20216 0 215700 -410.20216 -410.20216 -0.079339416 -0.034426138 -0.059571591 -0.14402052 -410.20216 0 215800 -410.20216 -410.20216 -0.0018809753 -0.022531952 0.036620302 -0.019731275 -410.20216 0 215900 -410.20216 -410.20216 -4.3458498e-06 -3.9107097e-07 -6.8663498e-06 -5.7801287e-06 -410.20216 0 215909 -410.20216 -410.20216 2.4305989e-06 2.7987022e-06 2.3143092e-06 2.1787853e-06 -410.20216 0 Loop time of 0.453832 on 1 procs for 525 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.201649479 -410.202161773 -410.202161773 Force two-norm initial, final = 0.266982 4.42264e-09 Force max component initial, final = 0.230207 2.39532e-09 Final line search alpha, max atom move = 1 2.39532e-09 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37947 | 0.37947 | 0.37947 | 0.0 | 83.61 Neigh | 0.014346 | 0.014346 | 0.014346 | 0.0 | 3.16 Comm | 0.014693 | 0.014693 | 0.014693 | 0.0 | 3.24 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.03 Modify | 0.00052643 | 0.00052643 | 0.00052643 | 0.0 | 0.12 Other | | 0.04468 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 215909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215909 -410.23416 -410.23416 -154.18963 72.828484 -148.31045 -387.08693 -410.23416 0 216000 -410.23508 -410.23508 -5.6275916 6.9983034 -22.594426 -1.2866521 -410.23508 0 216100 -410.23509 -410.23509 0.095349959 0.14170257 0.17277646 -0.028429148 -410.23509 0 216200 -410.23509 -410.23509 0.014797901 0.019404233 0.020525352 0.0044641164 -410.23509 0 216300 -410.23509 -410.23509 1.7415942e-05 -3.9666256e-05 -0.00034580882 0.00043772291 -410.23509 0 216400 -410.23509 -410.23509 -3.2040282e-08 -4.822284e-08 -2.9499443e-08 -1.8398564e-08 -410.23509 0 216480 -410.23509 -410.23509 1.4015929e-08 9.0727197e-08 2.1169465e-08 -6.9848876e-08 -410.23509 0 Loop time of 0.517593 on 1 procs for 571 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 = -410.234161903 -410.235085863 -410.235085863 Force two-norm initial, final = 0.381151 1.00379e-10 Force max component initial, final = 0.3313 7.76356e-11 Final line search alpha, max atom move = 1 7.76356e-11 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42562 | 0.42562 | 0.42562 | 0.0 | 82.23 Neigh | 0.023088 | 0.023088 | 0.023088 | 0.0 | 4.46 Comm | 0.016846 | 0.016846 | 0.016846 | 0.0 | 3.25 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.11 Other | | 0.05133 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 216480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216480 -410.27379 -410.27379 -168.36982 158.47338 -184.00529 -479.57756 -410.27379 0 216500 -410.27495 -410.27495 -32.133033 -51.693579 -16.605104 -28.100416 -410.27495 0 216600 -410.27511 -410.27511 5.3781329 0.75393634 8.0190232 7.361439 -410.27511 0 216700 -410.27511 -410.27511 0.51368827 1.2986252 2.2950425 -2.0526029 -410.27511 0 216800 -410.27511 -410.27511 -0.046535607 -0.17262439 -0.21052578 0.24354334 -410.27511 0 216900 -410.27511 -410.27511 -0.00026960766 0.00099684535 0.00094977955 -0.0027554479 -410.27511 0 217000 -410.27511 -410.27511 -4.3955636e-08 -2.1200676e-07 4.2679964e-08 3.7459887e-08 -410.27511 0 217100 -410.27511 -410.27511 -2.0849875e-09 -2.3125148e-09 -1.1946035e-09 -2.7478443e-09 -410.27511 0 217118 -410.27511 -410.27511 -4.4736228e-09 -5.7073887e-09 -2.8798761e-09 -4.8336036e-09 -410.27511 0 Loop time of 0.566313 on 1 procs for 638 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 = -410.273789373 -410.275114327 -410.275114327 Force two-norm initial, final = 0.482061 7.60563e-12 Force max component initial, final = 0.410408 4.88275e-12 Final line search alpha, max atom move = 1 4.88275e-12 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46858 | 0.46858 | 0.46858 | 0.0 | 82.74 Neigh | 0.023006 | 0.023006 | 0.023006 | 0.0 | 4.06 Comm | 0.017915 | 0.017915 | 0.017915 | 0.0 | 3.16 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.03 Modify | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.12 Other | | 0.056 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 217118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217118 -410.3176 -410.3176 -173.56664 228.65144 -217.3818 -531.96956 -410.3176 0 217200 -410.31915 -410.31915 -7.7868038 -7.0810351 -17.01369 0.73431322 -410.31915 0 217300 -410.31917 -410.31917 -14.962214 -20.247663 -1.8145889 -22.82439 -410.31917 0 217400 -410.31918 -410.31918 5.7507004 3.133281 9.325901 4.7929192 -410.31918 0 217500 -410.31918 -410.31918 -0.2046435 -0.24453126 -0.46063929 0.091240055 -410.31918 0 217600 -410.31918 -410.31918 -0.0002963863 -0.0017858883 -0.0022013351 0.0030980646 -410.31918 0 217616 -410.31918 -410.31918 -0.0035247814 -0.0028650711 -0.0028111103 -0.0048981629 -410.31918 0 Loop time of 0.449173 on 1 procs for 498 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.317603117 -410.319182796 -410.319182796 Force two-norm initial, final = 0.550854 5.43179e-06 Force max component initial, final = 0.455176 4.19158e-06 Final line search alpha, max atom move = 1 4.19158e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35704 | 0.35704 | 0.35704 | 0.0 | 79.49 Neigh | 0.03466 | 0.03466 | 0.03466 | 0.0 | 7.72 Comm | 0.014928 | 0.014928 | 0.014928 | 0.0 | 3.32 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00052691 | 0.00052691 | 0.00052691 | 0.0 | 0.12 Other | | 0.04192 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 217616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217616 -410.36115 -410.36115 -164.53992 274.2299 -244.9021 -522.94755 -410.36115 0 217700 -410.36265 -410.36265 12.926674 -1.3858206 25.356808 14.809036 -410.36265 0 217800 -410.36267 -410.36267 0.45815093 0.070023622 0.45064993 0.85377923 -410.36267 0 217900 -410.36267 -410.36267 0.0078639725 -0.00073964781 -0.011988387 0.036319952 -410.36267 0 218000 -410.36267 -410.36267 0.0001036194 -0.0034854422 -0.0051405765 0.0089368769 -410.36267 0 218100 -410.36267 -410.36267 8.9305599e-05 0.00010513014 7.2846736e-05 8.9939923e-05 -410.36267 0 218200 -410.36267 -410.36267 2.4730825e-08 -9.326891e-09 4.5841909e-08 3.7677457e-08 -410.36267 0 218208 -410.36267 -410.36267 4.2906161e-09 4.697658e-09 4.1023803e-09 4.0718101e-09 -410.36267 0 Loop time of 0.535608 on 1 procs for 592 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.361146128 -410.362665687 -410.362665687 Force two-norm initial, final = 0.566266 7.92919e-12 Force max component initial, final = 0.447387 4.0172e-12 Final line search alpha, max atom move = 1 4.0172e-12 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43844 | 0.43844 | 0.43844 | 0.0 | 81.86 Neigh | 0.02649 | 0.02649 | 0.02649 | 0.0 | 4.95 Comm | 0.017397 | 0.017397 | 0.017397 | 0.0 | 3.25 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.11 Other | | 0.05256 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 218208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218208 -410.39818 -410.39818 -130.11681 300.51598 -260.70798 -430.15842 -410.39818 0 218300 -410.39922 -410.39922 11.76201 10.355757 11.339866 13.590408 -410.39922 0 218400 -410.39924 -410.39924 -5.279309 -3.0651934 -4.4276027 -8.3451309 -410.39924 0 218500 -410.39924 -410.39924 -0.99087201 -2.1133227 -0.49255343 -0.36673988 -410.39924 0 218600 -410.39924 -410.39924 0.066317797 0.023110423 -0.044346039 0.22018901 -410.39924 0 218700 -410.39924 -410.39924 0.0001813869 -1.3746432e-05 -0.00029563541 0.00085354254 -410.39924 0 218800 -410.39924 -410.39924 -2.1738869e-05 1.2561089e-05 -2.1018302e-05 -5.6759394e-05 -410.39924 0 218812 -410.39924 -410.39924 -0.001358133 -0.00061612091 -0.001183082 -0.0022751962 -410.39924 0 Loop time of 0.580224 on 1 procs for 604 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.398175046 -410.399238521 -410.399238521 Force two-norm initial, final = 0.515534 2.26029e-06 Force max component initial, final = 0.36795 1.9464e-06 Final line search alpha, max atom move = 1 1.9464e-06 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45757 | 0.45757 | 0.45757 | 0.0 | 78.86 Neigh | 0.046476 | 0.046476 | 0.046476 | 0.0 | 8.01 Comm | 0.019642 | 0.019642 | 0.019642 | 0.0 | 3.39 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 0.11 Other | | 0.05576 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 96 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 218812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218812 -410.42117 -410.42117 -65.524387 307.49962 -259.67342 -244.39935 -410.42117 0 218900 -410.42157 -410.42157 8.2927622 2.9932694 22.747818 -0.86280073 -410.42157 0 219000 -410.42159 -410.42159 0.30301954 2.1647977 -0.50737502 -0.74836409 -410.42159 0 219100 -410.42159 -410.42159 0.92239894 0.93180527 -0.54728041 2.382672 -410.42159 0 219200 -410.42159 -410.42159 0.13590732 0.090964853 0.20085365 0.11590346 -410.42159 0 219300 -410.42159 -410.42159 0.00021837124 -0.00037221143 2.1440493e-05 0.0010058847 -410.42159 0 219400 -410.42159 -410.42159 8.8748409e-05 6.1760101e-05 8.8869483e-05 0.00011561564 -410.42159 0 219500 -410.42159 -410.42159 1.710501e-07 2.125926e-06 5.9836309e-07 -2.2111388e-06 -410.42159 0 219562 -410.42159 -410.42159 -2.9821354e-08 -3.770989e-08 -2.876172e-08 -2.2992451e-08 -410.42159 0 Loop time of 0.705729 on 1 procs for 750 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.421173938 -410.421588684 -410.421588684 Force two-norm initial, final = 0.409119 6.05014e-11 Force max component initial, final = 0.262999 3.22413e-11 Final line search alpha, max atom move = 1 3.22413e-11 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5793 | 0.5793 | 0.5793 | 0.0 | 82.09 Neigh | 0.03182 | 0.03182 | 0.03182 | 0.0 | 4.51 Comm | 0.022703 | 0.022703 | 0.022703 | 0.0 | 3.22 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00082445 | 0.00082445 | 0.00082445 | 0.0 | 0.12 Other | | 0.07094 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 69 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 : 219562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219562 -410.42294 -410.42294 25.188492 291.10061 -237.76552 22.230392 -410.42294 0 219600 -410.42303 -410.42303 -0.47340717 -0.16700886 -1.7299434 0.47673069 -410.42303 0 219700 -410.42303 -410.42303 0.73210813 3.0594415 -0.56312481 -0.2999923 -410.42303 0 219800 -410.42303 -410.42303 -0.21911089 -0.83989517 0.2037599 -0.021197381 -410.42303 0 219900 -410.42303 -410.42303 0.46334687 1.3400851 0.054785271 -0.004829738 -410.42303 0 220000 -410.42303 -410.42303 -0.0003229733 -0.003531612 0.0074470043 -0.0048843122 -410.42303 0 220100 -410.42303 -410.42303 3.8295508e-05 4.5838835e-05 3.8938733e-05 3.0108957e-05 -410.42303 0 220200 -410.42303 -410.42303 -3.9717704e-07 -3.2230821e-07 -9.4049063e-07 7.1267718e-08 -410.42303 0 220270 -410.42303 -410.42303 5.716124e-09 1.0089241e-08 1.7808705e-09 5.2782604e-09 -410.42303 0 Loop time of 0.598597 on 1 procs for 708 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.422940476 -410.423029662 -410.423029662 Force two-norm initial, final = 0.322894 1.35361e-11 Force max component initial, final = 0.248958 8.62677e-12 Final line search alpha, max atom move = 1 8.62677e-12 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51615 | 0.51615 | 0.51615 | 0.0 | 86.23 Neigh | 0.0022964 | 0.0022964 | 0.0022964 | 0.0 | 0.38 Comm | 0.018169 | 0.018169 | 0.018169 | 0.0 | 3.04 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.12 Other | | 0.06114 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 220270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220270 -410.39894 -410.39894 129.15343 248.76446 -196.09056 334.7864 -410.39894 0 220300 -410.39952 -410.39952 -4.2280313 -3.8966632 -11.435269 2.6478383 -410.39952 0 220400 -410.39956 -410.39956 0.0019043196 0.6048495 -1.1754653 0.57632872 -410.39956 0 220500 -410.39956 -410.39956 0.089604838 -0.090557757 0.41990067 -0.060528402 -410.39956 0 220600 -410.39956 -410.39956 0.052824464 -0.092093233 0.11223089 0.13833574 -410.39956 0 220700 -410.39956 -410.39956 -0.002660097 -0.0011160812 -0.0082056899 0.0013414802 -410.39956 0 220800 -410.39956 -410.39956 -0.00040563969 -0.00071794456 -0.00078676535 0.00028779085 -410.39956 0 220900 -410.39956 -410.39956 -9.0620969e-05 -0.00021821741 -1.047226e-05 -4.3173237e-05 -410.39956 0 221000 -410.39956 -410.39956 2.0660147e-06 2.3364149e-06 1.8391835e-06 2.0224457e-06 -410.39956 0 221073 -410.39956 -410.39956 1.1057969e-07 1.0211932e-07 8.0767831e-08 1.4885193e-07 -410.39956 0 Loop time of 0.72963 on 1 procs for 803 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.39894145 -410.399559837 -410.399559837 Force two-norm initial, final = 0.405615 1.69387e-10 Force max component initial, final = 0.286324 1.27297e-10 Final line search alpha, max atom move = 1 1.27297e-10 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61228 | 0.61228 | 0.61228 | 0.0 | 83.92 Neigh | 0.0183 | 0.0183 | 0.0183 | 0.0 | 2.51 Comm | 0.023267 | 0.023267 | 0.023267 | 0.0 | 3.19 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00096059 | 0.00096059 | 0.00096059 | 0.0 | 0.13 Other | | 0.07466 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 221073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221073 -410.34917 -410.34917 227.34101 181.85824 -142.46926 642.63404 -410.34917 0 221100 -410.35112 -410.35112 40.805639 104.83477 -46.134043 63.716188 -410.35112 0 221200 -410.35125 -410.35125 -1.2653312 1.3930404 -3.0929068 -2.0961271 -410.35125 0 221300 -410.35125 -410.35125 0.22485476 0.96635121 0.22503181 -0.51681873 -410.35125 0 221400 -410.35125 -410.35125 0.1755994 0.21987143 0.11082776 0.19609899 -410.35125 0 221500 -410.35125 -410.35125 1.5753248e-07 4.34535e-06 -4.5715398e-06 6.9878723e-07 -410.35125 0 221600 -410.35125 -410.35125 3.1616036e-08 -2.965933e-08 7.2053164e-08 5.2454273e-08 -410.35125 0 221637 -410.35125 -410.35125 -1.2924584e-08 -3.3274067e-08 -1.4189621e-08 8.6899368e-09 -410.35125 0 Loop time of 0.526423 on 1 procs for 564 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 = -410.349170302 -410.351248573 -410.351248573 Force two-norm initial, final = 0.612382 3.37825e-11 Force max component initial, final = 0.549666 2.8465e-11 Final line search alpha, max atom move = 1 2.8465e-11 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42635 | 0.42635 | 0.42635 | 0.0 | 80.99 Neigh | 0.029426 | 0.029426 | 0.029426 | 0.0 | 5.59 Comm | 0.017304 | 0.017304 | 0.017304 | 0.0 | 3.29 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.12 Other | | 0.0526 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 221637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221637 -410.27803 -410.27803 303.28655 98.73949 -87.033131 898.15328 -410.27803 0 221700 -410.28194 -410.28194 7.6707727 -23.660687 13.981908 32.691097 -410.28194 0 221800 -410.28199 -410.28199 11.910492 12.606254 11.847117 11.278104 -410.28199 0 221900 -410.28199 -410.28199 0.70085089 1.1387687 -0.87792465 1.8417086 -410.28199 0 222000 -410.28199 -410.28199 1.3287988 1.3692682 0.93928075 1.6778475 -410.28199 0 222100 -410.28199 -410.28199 0.0014402698 0.0024682514 0.0014715303 0.00038102783 -410.28199 0 222200 -410.28199 -410.28199 0.00013911505 0.00026731129 4.7917456e-05 0.00010211639 -410.28199 0 222300 -410.28199 -410.28199 2.3468786e-06 2.1480627e-07 3.8142476e-06 3.0115817e-06 -410.28199 0 222400 -410.28199 -410.28199 6.5603038e-09 -5.3925495e-08 3.3097809e-08 4.0508597e-08 -410.28199 0 222460 -410.28199 -410.28199 -1.1340282e-08 -1.1528277e-08 -8.0979057e-09 -1.4394663e-08 -410.28199 0 Loop time of 0.737388 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 = -410.278034509 -410.281987392 -410.281987392 Force two-norm initial, final = 0.819135 2.06488e-11 Force max component initial, final = 0.768356 1.23122e-11 Final line search alpha, max atom move = 1 1.23122e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60936 | 0.60936 | 0.60936 | 0.0 | 82.64 Neigh | 0.030572 | 0.030572 | 0.030572 | 0.0 | 4.15 Comm | 0.023934 | 0.023934 | 0.023934 | 0.0 | 3.25 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.02 Modify | 0.0008378 | 0.0008378 | 0.0008378 | 0.0 | 0.11 Other | | 0.07251 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 222460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222460 -410.19238 -410.19238 349.02875 11.382002 -39.595156 1075.2994 -410.19238 0 222500 -410.19769 -410.19769 83.288347 74.892182 66.113752 108.85911 -410.19769 0 222600 -410.19793 -410.19793 -2.7306845 -2.315235 -1.2526848 -4.6241335 -410.19793 0 222700 -410.19793 -410.19793 -0.80444278 -0.68819362 -1.2939505 -0.43118419 -410.19793 0 222800 -410.19793 -410.19793 0.072781306 -0.27912076 0.19027605 0.30718862 -410.19793 0 222900 -410.19793 -410.19793 0.00014205548 -0.001069688 0.002436598 -0.00094074355 -410.19793 0 223000 -410.19793 -410.19793 5.3016458e-07 -1.2289947e-05 -6.160287e-06 2.0040728e-05 -410.19793 0 223094 -410.19793 -410.19793 -4.3853738e-08 -5.8818552e-08 -1.5135224e-08 -5.7607438e-08 -410.19793 0 Loop time of 0.547607 on 1 procs for 634 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.192384827 -410.197933242 -410.197933242 Force two-norm initial, final = 0.973266 8.17122e-11 Force max component initial, final = 0.920117 5.03521e-11 Final line search alpha, max atom move = 1 5.03521e-11 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45089 | 0.45089 | 0.45089 | 0.0 | 82.34 Neigh | 0.025645 | 0.025645 | 0.025645 | 0.0 | 4.68 Comm | 0.017667 | 0.017667 | 0.017667 | 0.0 | 3.23 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.11 Other | | 0.05269 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 223094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223094 -410.09934 -410.09934 366.12174 -69.184286 -8.2755891 1175.8251 -410.09934 0 223100 -410.10416 -410.10416 23.933072 92.170553 15.748645 -36.119982 -410.10416 0 223200 -410.10579 -410.10579 -13.173736 -8.2657251 -24.956087 -6.2993973 -410.10579 0 223300 -410.10581 -410.10581 0.28261584 -1.1501133 0.45745885 1.540502 -410.10581 0 223400 -410.10581 -410.10581 0.48062744 0.62782456 -0.42013346 1.2341912 -410.10581 0 223500 -410.10581 -410.10581 -4.3477355e-05 0.0016852413 0.001778485 -0.0035941584 -410.10581 0 223600 -410.10581 -410.10581 -7.1501493e-05 -5.7883858e-05 -9.0432653e-05 -6.6187969e-05 -410.10581 0 223650 -410.10581 -410.10581 -3.129693e-07 1.6560375e-06 -6.7288117e-07 -1.9220642e-06 -410.10581 0 Loop time of 0.50963 on 1 procs for 556 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.09933936 -410.105806789 -410.105806789 Force two-norm initial, final = 1.06543 1.05584e-08 Force max component initial, final = 1.0064 2.05534e-09 Final line search alpha, max atom move = 1 2.05534e-09 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41251 | 0.41251 | 0.41251 | 0.0 | 80.94 Neigh | 0.030277 | 0.030277 | 0.030277 | 0.0 | 5.94 Comm | 0.016735 | 0.016735 | 0.016735 | 0.0 | 3.28 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.03 Modify | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 0.11 Other | | 0.0494 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 67 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 223650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223650 -410.00513 -410.00513 362.54774 -133.17381 4.5629267 1216.2541 -410.00513 0 223700 -410.01168 -410.01168 -8.6518869 114.34377 -123.45206 -16.84737 -410.01168 0 223800 -410.01181 -410.01181 0.6371953 -0.46866409 1.0482352 1.3320147 -410.01181 0 223900 -410.01181 -410.01181 1.0487096 0.67571029 1.3087392 1.1616794 -410.01181 0 224000 -410.01181 -410.01181 0.044618129 0.24755782 0.093590336 -0.20729377 -410.01181 0 224100 -410.01181 -410.01181 -0.0085921497 -0.018031887 -0.010262681 0.0025181187 -410.01181 0 224200 -410.01181 -410.01181 3.2529909e-07 -0.00019409758 9.6241639e-05 9.8831833e-05 -410.01181 0 224300 -410.01181 -410.01181 4.6817729e-07 -2.9782277e-06 1.6923945e-06 2.690365e-06 -410.01181 0 224358 -410.01181 -410.01181 -1.815135e-08 9.2399577e-09 -2.623822e-08 -3.7455787e-08 -410.01181 0 Loop time of 0.619029 on 1 procs for 708 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 = -410.005134 -410.01181136 -410.01181136 Force two-norm initial, final = 1.10468 5.64055e-11 Force max component initial, final = 1.0413 3.20617e-11 Final line search alpha, max atom move = 1 3.20617e-11 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51261 | 0.51261 | 0.51261 | 0.0 | 82.81 Neigh | 0.024627 | 0.024627 | 0.024627 | 0.0 | 3.98 Comm | 0.019737 | 0.019737 | 0.019737 | 0.0 | 3.19 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.03 Modify | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 0.11 Other | | 0.06119 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 224358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224358 -409.91488 -409.91488 348.35901 -168.72264 7.5517751 1206.2479 -409.91488 0 224400 -409.92106 -409.92106 -22.029494 -82.66493 37.218777 -20.64233 -409.92106 0 224500 -409.92118 -409.92118 1.4108719 0.31174183 2.3723164 1.5485575 -409.92118 0 224600 -409.92118 -409.92118 -0.13202015 -0.17576245 -0.033680109 -0.18661788 -409.92118 0 224700 -409.92118 -409.92118 -0.014840326 -0.020091974 0.0028063591 -0.027235362 -409.92118 0 224738 -409.92118 -409.92118 -0.001116437 -0.0014318389 -0.00099736836 -0.00092010391 -409.92118 0 Loop time of 0.34464 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 = -409.914877502 -409.921183889 -409.921183889 Force two-norm initial, final = 1.09666 2.25165e-06 Force max component initial, final = 1.03304 1.22687e-06 Final line search alpha, max atom move = 1 1.22687e-06 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27387 | 0.27387 | 0.27387 | 0.0 | 79.46 Neigh | 0.026545 | 0.026545 | 0.026545 | 0.0 | 7.70 Comm | 0.01162 | 0.01162 | 0.01162 | 0.0 | 3.37 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.11 Other | | 0.03215 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 224738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224738 -409.83259 -409.83259 330.46895 -168.56126 12.288247 1147.6799 -409.83259 0 224800 -409.83799 -409.83799 17.792269 23.460758 15.915647 14.000401 -409.83799 0 224900 -409.8381 -409.8381 3.9458514 3.7859158 4.1663257 3.8853129 -409.8381 0 225000 -409.83811 -409.83811 -0.013492193 0.023921885 -0.011043683 -0.053354781 -409.83811 0 225100 -409.83811 -409.83811 0.0012923668 0.0038641209 0.0072667851 -0.0072538057 -409.83811 0 225145 -409.83811 -409.83811 -8.6478594e-06 -0.00023627127 0.00019162713 1.8700566e-05 -409.83811 0 Loop time of 0.3869 on 1 procs for 407 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.832591587 -409.838105586 -409.838105586 Force two-norm initial, final = 1.04191 7.01978e-07 Force max component initial, final = 0.983171 2.02502e-07 Final line search alpha, max atom move = 1 2.02502e-07 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30076 | 0.30076 | 0.30076 | 0.0 | 77.73 Neigh | 0.03598 | 0.03598 | 0.03598 | 0.0 | 9.30 Comm | 0.013367 | 0.013367 | 0.013367 | 0.0 | 3.45 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00043154 | 0.00043154 | 0.00043154 | 0.0 | 0.11 Other | | 0.03628 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 81 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 225145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225145 -409.76111 -409.76111 304.41847 -146.02954 17.962638 1041.3223 -409.76111 0 225200 -409.76545 -409.76545 5.2798546 -12.22621 41.968479 -13.902706 -409.76545 0 225300 -409.76555 -409.76555 -4.4344055 -6.4436112 -4.0137203 -2.845885 -409.76555 0 225400 -409.76555 -409.76555 -0.051723858 -0.06581612 -0.1554298 0.06607435 -409.76555 0 225500 -409.76555 -409.76555 0.14971795 0.14150458 0.16258477 0.1450645 -409.76555 0 225600 -409.76555 -409.76555 0.00014325532 0.00012329971 0.00018039387 0.00012607238 -409.76555 0 225642 -409.76555 -409.76555 -6.6338185e-05 -5.9907137e-05 -6.2353436e-05 -7.6753981e-05 -409.76555 0 Loop time of 0.463585 on 1 procs for 497 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.761114084 -409.765548498 -409.765548498 Force two-norm initial, final = 0.942994 9.94457e-08 Force max component initial, final = 0.89232 6.57629e-08 Final line search alpha, max atom move = 1 6.57629e-08 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37466 | 0.37466 | 0.37466 | 0.0 | 80.82 Neigh | 0.027304 | 0.027304 | 0.027304 | 0.0 | 5.89 Comm | 0.015316 | 0.015316 | 0.015316 | 0.0 | 3.30 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.11 Other | | 0.04571 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 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 : 225642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225642 -409.70166 -409.70166 263.62553 -119.14144 16.020331 893.99769 -409.70166 0 225700 -409.70482 -409.70482 17.324276 52.681647 -5.8365312 5.1277127 -409.70482 0 225800 -409.70488 -409.70488 -1.3254966 -2.650694 4.2366051 -5.5624009 -409.70488 0 225900 -409.70489 -409.70489 -1.0857116 1.3056852 -1.8418182 -2.7210017 -409.70489 0 226000 -409.70489 -409.70489 0.20848072 1.8471641 -0.56642743 -0.65529453 -409.70489 0 226100 -409.70489 -409.70489 0.22868311 0.43745018 0.045061034 0.20353813 -409.70489 0 226200 -409.70489 -409.70489 0.0054965579 0.010523993 -0.021426075 0.027391756 -409.70489 0 226300 -409.70489 -409.70489 0.0018292618 0.0042309572 0.00047402063 0.00078280752 -409.70489 0 226400 -409.70489 -409.70489 -5.3146123e-08 4.8426403e-07 -1.0019603e-06 3.5825788e-07 -409.70489 0 226500 -409.70489 -409.70489 1.1466078e-08 1.1204598e-08 1.2232754e-08 1.0960881e-08 -409.70489 0 226506 -409.70489 -409.70489 1.3006686e-09 2.1373239e-09 -2.7448401e-10 2.0391659e-09 -409.70489 0 Loop time of 0.767336 on 1 procs for 864 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.701660781 -409.704891155 -409.704891155 Force two-norm initial, final = 0.808119 4.834e-12 Force max component initial, final = 0.766289 1.83267e-12 Final line search alpha, max atom move = 1 1.83267e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62637 | 0.62637 | 0.62637 | 0.0 | 81.63 Neigh | 0.038398 | 0.038398 | 0.038398 | 0.0 | 5.00 Comm | 0.025907 | 0.025907 | 0.025907 | 0.0 | 3.38 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.02 Modify | 0.0008769 | 0.0008769 | 0.0008769 | 0.0 | 0.11 Other | | 0.0756 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 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 : 226506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226506 -409.65399 -409.65399 213.29719 -90.199717 6.2742836 723.817 -409.65399 0 226600 -409.65609 -409.65609 -14.738997 -69.119174 11.236929 13.665255 -409.65609 0 226700 -409.65611 -409.65611 0.11532449 0.13987273 0.060160401 0.14594034 -409.65611 0 226800 -409.65611 -409.65611 0.14743248 0.24361793 0.13225202 0.066427474 -409.65611 0 226900 -409.65611 -409.65611 0.0077606795 -0.0052150553 -0.0073204572 0.035817551 -409.65611 0 227000 -409.65611 -409.65611 1.8929776e-05 -6.6054912e-05 -8.6601496e-05 0.00020944574 -409.65611 0 227100 -409.65611 -409.65611 -8.7590655e-08 -3.5152696e-06 -3.1876716e-06 6.4401693e-06 -409.65611 0 227200 -409.65611 -409.65611 3.3942407e-08 -9.0857089e-08 -1.6014858e-07 3.5283289e-07 -409.65611 0 227265 -409.65611 -409.65611 1.901073e-09 1.2362855e-08 -1.4490654e-10 -6.5147296e-09 -409.65611 0 Loop time of 0.673203 on 1 procs for 759 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.653993507 -409.656105197 -409.656105197 Force two-norm initial, final = 0.65329 1.63352e-11 Force max component initial, final = 0.620571 1.06024e-11 Final line search alpha, max atom move = 1 1.06024e-11 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55469 | 0.55469 | 0.55469 | 0.0 | 82.40 Neigh | 0.028665 | 0.028665 | 0.028665 | 0.0 | 4.26 Comm | 0.022049 | 0.022049 | 0.022049 | 0.0 | 3.28 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.11 Other | | 0.06692 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 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 : 227265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227265 -409.61759 -409.61759 164.15557 -52.448375 -2.6390981 547.55418 -409.61759 0 227300 -409.61876 -409.61876 29.842156 33.104947 -2.579854 59.001374 -409.61876 0 227400 -409.61881 -409.61881 0.6818087 3.3464814 -2.6758166 1.3747613 -409.61881 0 227500 -409.61881 -409.61881 1.3306803 3.8357594 1.2325519 -1.0762703 -409.61881 0 227600 -409.61881 -409.61881 0.069472864 -0.066875326 -0.19128316 0.46657707 -409.61881 0 227700 -409.61881 -409.61881 0.00042228489 0.011863656 -0.010333502 -0.00026329899 -409.61881 0 227800 -409.61881 -409.61881 1.7084746e-06 -3.8633467e-05 1.9721867e-05 2.4037024e-05 -409.61881 0 227900 -409.61881 -409.61881 -3.3385992e-08 -6.6585827e-08 -3.5900387e-08 2.3282392e-09 -409.61881 0 227943 -409.61881 -409.61881 2.5037316e-08 2.8033974e-08 3.2282636e-08 1.4795339e-08 -409.61881 0 Loop time of 0.569429 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 = -409.617592389 -409.618806745 -409.618806745 Force two-norm initial, final = 0.492757 3.95057e-11 Force max component initial, final = 0.469544 2.76878e-11 Final line search alpha, max atom move = 1 2.76878e-11 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47401 | 0.47401 | 0.47401 | 0.0 | 83.24 Neigh | 0.02009 | 0.02009 | 0.02009 | 0.0 | 3.53 Comm | 0.018264 | 0.018264 | 0.018264 | 0.0 | 3.21 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 0.12 Other | | 0.05624 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 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 : 227943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227943 -409.59265 -409.59265 115.68188 -16.69247 -6.1858694 369.92398 -409.59265 0 228000 -409.59319 -409.59319 3.2074893 -2.4581155 7.7730749 4.3075086 -409.59319 0 228100 -409.59321 -409.59321 0.25183622 -0.11035145 0.51116117 0.35469894 -409.59321 0 228200 -409.59321 -409.59321 -0.14288791 -0.2537121 -0.092451169 -0.082500458 -409.59321 0 228300 -409.59321 -409.59321 8.1157727e-06 -0.0012170875 -0.0016483461 0.0028897809 -409.59321 0 228337 -409.59321 -409.59321 1.1623203e-05 1.1469169e-05 1.1345657e-05 1.2054784e-05 -409.59321 0 Loop time of 0.36136 on 1 procs for 394 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.592649461 -409.593211147 -409.593211147 Force two-norm initial, final = 0.331945 1.30194e-07 Force max component initial, final = 0.31727 2.94846e-08 Final line search alpha, max atom move = 1 2.94846e-08 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29732 | 0.29732 | 0.29732 | 0.0 | 82.28 Neigh | 0.015219 | 0.015219 | 0.015219 | 0.0 | 4.21 Comm | 0.011784 | 0.011784 | 0.011784 | 0.0 | 3.26 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.11 Other | | 0.03656 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 228337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228337 -409.58006 -409.58006 62.918222 4.746652 -7.2540626 191.26208 -409.58006 0 228400 -409.58021 -409.58021 11.497935 29.690173 5.7425017 -0.93887094 -409.58021 0 228500 -409.58021 -409.58021 0.36162466 0.20995221 0.36842617 0.50649561 -409.58021 0 228600 -409.58021 -409.58021 -0.052349467 -0.12623004 -0.027960851 -0.0028575086 -409.58021 0 228700 -409.58021 -409.58021 -0.041240189 -0.053431857 -0.053298836 -0.016989875 -409.58021 0 228800 -409.58021 -409.58021 -2.518428e-06 5.7731382e-05 2.9623691e-05 -9.4910357e-05 -409.58021 0 228900 -409.58021 -409.58021 3.6266653e-07 4.530711e-07 2.5831608e-07 3.7661241e-07 -409.58021 0 228915 -409.58021 -409.58021 -1.3688877e-09 -1.0906887e-08 5.4491562e-09 1.3510674e-09 -409.58021 0 Loop time of 0.502629 on 1 procs for 578 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 = -409.580058169 -409.580213364 -409.580213364 Force two-norm initial, final = 0.171729 1.22479e-11 Force max component initial, final = 0.164056 9.35597e-12 Final line search alpha, max atom move = 1 9.35597e-12 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42251 | 0.42251 | 0.42251 | 0.0 | 84.06 Neigh | 0.0125 | 0.0125 | 0.0125 | 0.0 | 2.49 Comm | 0.015988 | 0.015988 | 0.015988 | 0.0 | 3.18 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.02 Modify | 0.00059748 | 0.00059748 | 0.00059748 | 0.0 | 0.12 Other | | 0.05091 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 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 : 228915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228915 -409.5806 -409.5806 7.3242052 16.344731 -8.5770923 14.204976 -409.5806 0 229000 -409.58061 -409.58061 -0.71756552 1.9719744 -1.6481801 -2.4764908 -409.58061 0 229100 -409.58061 -409.58061 0.35766848 0.14919684 0.93100475 -0.0071961613 -409.58061 0 229200 -409.58061 -409.58061 -0.23760783 -0.20438191 -0.25224988 -0.25619169 -409.58061 0 229300 -409.58061 -409.58061 0.01027515 0.1023514 -0.019652989 -0.051872958 -409.58061 0 229379 -409.58061 -409.58061 -0.00077750785 -0.00065251834 -0.00097870881 -0.0007012964 -409.58061 0 Loop time of 0.391883 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 = -409.580596109 -409.580606074 -409.580606074 Force two-norm initial, final = 0.0238115 1.27156e-06 Force max component initial, final = 0.0140206 8.39557e-07 Final line search alpha, max atom move = 1 8.39557e-07 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33491 | 0.33491 | 0.33491 | 0.0 | 85.46 Neigh | 0.0031619 | 0.0031619 | 0.0031619 | 0.0 | 0.81 Comm | 0.012324 | 0.012324 | 0.012324 | 0.0 | 3.14 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.02 Modify | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.12 Other | | 0.04093 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229379 -409.59405 -409.59405 -48.187918 23.657153 -9.0575428 -159.16336 -409.59405 0 229400 -409.59417 -409.59417 11.500915 14.183519 9.7806346 10.538591 -409.59417 0 229500 -409.59418 -409.59418 -0.37894177 -1.2398146 0.54487774 -0.44188843 -409.59418 0 229600 -409.59418 -409.59418 -0.9227001 -0.47710471 0.095085536 -2.3860811 -409.59418 0 229700 -409.59418 -409.59418 -0.021313255 -0.012327469 -0.019406791 -0.032205505 -409.59418 0 229800 -409.59418 -409.59418 1.5375513e-05 -9.8902962e-05 -0.00024175788 0.00038678738 -409.59418 0 229900 -409.59418 -409.59418 2.8385342e-08 1.6498125e-08 1.675901e-08 5.189889e-08 -409.59418 0 230000 -409.59418 -409.59418 6.3207258e-10 -1.4853857e-08 2.5598553e-09 1.419022e-08 -409.59418 0 230028 -409.59418 -409.59418 3.4950851e-09 3.8606537e-09 2.3513419e-09 4.2732598e-09 -409.59418 0 Loop time of 0.534021 on 1 procs for 649 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 = -409.594051842 -409.594179743 -409.594179743 Force two-norm initial, final = 0.145899 5.73326e-12 Force max component initial, final = 0.136532 3.6657e-12 Final line search alpha, max atom move = 1 3.6657e-12 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45184 | 0.45184 | 0.45184 | 0.0 | 84.61 Neigh | 0.010601 | 0.010601 | 0.010601 | 0.0 | 1.99 Comm | 0.016867 | 0.016867 | 0.016867 | 0.0 | 3.16 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.03 Modify | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.12 Other | | 0.05394 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15597 ave 15597 max 15597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15597 Ave neighs/atom = 134.457 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 : 230028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230028 -409.6193 -409.6193 -100.82163 35.127575 -7.7802075 -329.81225 -409.6193 0 230100 -409.61979 -409.61979 0.76957786 3.088959 -3.1542015 2.373976 -409.61979 0 230200 -409.6198 -409.6198 0.91309744 1.5281715 0.63304355 0.5780773 -409.6198 0 230300 -409.6198 -409.6198 0.31287162 0.38279182 -0.030804427 0.58662748 -409.6198 0 230400 -409.6198 -409.6198 0.015960311 0.040265502 0.0071180491 0.0004973834 -409.6198 0 230500 -409.6198 -409.6198 -0.020388025 -0.025611662 -0.027987348 -0.0075650653 -409.6198 0 230513 -409.6198 -409.6198 0.014920262 0.017834879 0.015290007 0.011635899 -409.6198 0 Loop time of 0.411534 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 = -409.619302738 -409.619799308 -409.619799308 Force two-norm initial, final = 0.298504 2.92818e-05 Force max component initial, final = 0.282904 1.52963e-05 Final line search alpha, max atom move = 1 1.52963e-05 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33696 | 0.33696 | 0.33696 | 0.0 | 81.88 Neigh | 0.02066 | 0.02066 | 0.02066 | 0.0 | 5.02 Comm | 0.013454 | 0.013454 | 0.013454 | 0.0 | 3.27 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.11 Other | | 0.03992 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 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 : 230513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230513 -409.65536 -409.65536 -150.44762 59.176566 -8.0791101 -502.44031 -409.65536 0 230600 -409.65648 -409.65648 6.5691523 0.20923006 12.761315 6.7369114 -409.65648 0 230700 -409.65648 -409.65648 -0.3321094 1.7567937 -3.4881153 0.73499343 -409.65648 0 230800 -409.65648 -409.65648 0.055968895 -0.067233466 0.039491312 0.19564884 -409.65648 0 230900 -409.65648 -409.65648 0.00018873951 -0.0024638806 0.0030406704 -1.0571275e-05 -409.65648 0 231000 -409.65648 -409.65648 0.00015171957 0.00026504895 0.00017460166 1.5508108e-05 -409.65648 0 231100 -409.65648 -409.65648 -5.6975316e-08 -7.5776341e-08 -3.5826812e-08 -5.9322795e-08 -409.65648 0 231134 -409.65648 -409.65648 6.7684558e-09 7.7883845e-10 8.8061056e-09 1.0720423e-08 -409.65648 0 Loop time of 0.513074 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 = -409.655363531 -409.656477638 -409.656477638 Force two-norm initial, final = 0.453648 1.76369e-11 Force max component initial, final = 0.430937 9.19525e-12 Final line search alpha, max atom move = 1 9.19525e-12 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42761 | 0.42761 | 0.42761 | 0.0 | 83.34 Neigh | 0.015703 | 0.015703 | 0.015703 | 0.0 | 3.06 Comm | 0.017221 | 0.017221 | 0.017221 | 0.0 | 3.36 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.12 Other | | 0.05183 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 231134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231134 -409.70228 -409.70228 -204.32554 83.585564 -14.124727 -682.43746 -409.70228 0 231200 -409.70426 -409.70426 14.629805 8.8929055 13.107277 21.889232 -409.70426 0 231300 -409.70429 -409.70429 0.42209704 -2.8113583 1.9545623 2.1230871 -409.70429 0 231400 -409.70429 -409.70429 0.50347758 0.80735367 1.2543423 -0.55126325 -409.70429 0 231500 -409.70429 -409.70429 -0.097127736 0.22978435 -0.49662613 -0.024541424 -409.70429 0 231600 -409.70429 -409.70429 -0.026436892 -0.013376797 -0.035909038 -0.03002484 -409.70429 0 231642 -409.70429 -409.70429 -0.024557929 0.052558155 -0.064990529 -0.061241413 -409.70429 0 Loop time of 0.432231 on 1 procs for 508 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.702279213 -409.704294157 -409.704294157 Force two-norm initial, final = 0.6148 9.35925e-05 Force max component initial, final = 0.585233 5.57226e-05 Final line search alpha, max atom move = 1 5.57226e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35049 | 0.35049 | 0.35049 | 0.0 | 81.09 Neigh | 0.024821 | 0.024821 | 0.024821 | 0.0 | 5.74 Comm | 0.014575 | 0.014575 | 0.014575 | 0.0 | 3.37 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00048137 | 0.00048137 | 0.00048137 | 0.0 | 0.11 Other | | 0.04178 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 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 : 231642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231642 -409.76109 -409.76109 -262.69769 96.762256 -23.614545 -861.24079 -409.76109 0 231700 -409.76419 -409.76419 -3.580189 10.780596 6.3018716 -27.823034 -409.76419 0 231800 -409.76428 -409.76428 1.0064018 0.72979154 0.41370194 1.8757119 -409.76428 0 231900 -409.76428 -409.76428 -0.42547903 -1.0770519 -2.9194711 2.7200859 -409.76428 0 232000 -409.76428 -409.76428 0.00028631664 0.040919159 -0.024055274 -0.016004936 -409.76428 0 232100 -409.76428 -409.76428 1.2648456e-07 4.619469e-06 -2.0085769e-07 -4.0391576e-06 -409.76428 0 232162 -409.76428 -409.76428 3.486975e-08 1.6377964e-08 -5.5599017e-08 1.438303e-07 -409.76428 0 Loop time of 0.468669 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 = -409.761086413 -409.764277667 -409.764277667 Force two-norm initial, final = 0.773815 1.36797e-10 Force max component initial, final = 0.738419 1.23331e-10 Final line search alpha, max atom move = 1 1.23331e-10 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36147 | 0.36147 | 0.36147 | 0.0 | 77.13 Neigh | 0.046326 | 0.046326 | 0.046326 | 0.0 | 9.88 Comm | 0.016402 | 0.016402 | 0.016402 | 0.0 | 3.50 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.11 Other | | 0.04387 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 106 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 : 232162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232162 -409.83272 -409.83272 -310.73908 108.64129 -27.985018 -1012.8735 -409.83272 0 232200 -409.83694 -409.83694 18.735534 48.404818 59.357336 -51.555551 -409.83694 0 232300 -409.83717 -409.83717 8.2513696 1.8059247 9.7182801 13.229904 -409.83717 0 232400 -409.83718 -409.83718 -1.7371682 -1.2707953 -5.2528927 1.3121835 -409.83718 0 232500 -409.83718 -409.83718 -1.4407638 0.32849978 -2.9740685 -1.6767227 -409.83718 0 232600 -409.83718 -409.83718 0.16799951 0.59594467 0.34533546 -0.4372816 -409.83718 0 232700 -409.83718 -409.83718 -0.0084772362 -0.054004697 -0.089832934 0.11840592 -409.83718 0 232800 -409.83718 -409.83718 -0.035675488 -0.018132593 -0.0046511616 -0.084242711 -409.83718 0 232900 -409.83718 -409.83718 -0.0008843731 -0.00082972813 -0.00097055646 -0.0008528347 -409.83718 0 233000 -409.83718 -409.83718 2.4154091e-08 -1.5293892e-07 1.641962e-07 6.1204987e-08 -409.83718 0 233057 -409.83718 -409.83718 -1.1905872e-07 -1.0904762e-07 -7.0637342e-08 -1.774912e-07 -409.83718 0 Loop time of 0.758464 on 1 procs for 895 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.832720013 -409.837181889 -409.837181889 Force two-norm initial, final = 0.909392 1.93209e-10 Force max component initial, final = 0.8682 1.52159e-10 Final line search alpha, max atom move = 1 1.52159e-10 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61414 | 0.61414 | 0.61414 | 0.0 | 80.97 Neigh | 0.044084 | 0.044084 | 0.044084 | 0.0 | 5.81 Comm | 0.025503 | 0.025503 | 0.025503 | 0.0 | 3.36 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.00085592 | 0.00085592 | 0.00085592 | 0.0 | 0.11 Other | | 0.07369 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 98 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 233057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233057 -409.91658 -409.91658 -338.21512 124.21649 -24.202688 -1114.6592 -409.91658 0 233100 -409.92196 -409.92196 -0.040434637 -5.1807854 -11.276079 16.335561 -409.92196 0 233200 -409.92214 -409.92214 3.9515605 3.0921884 4.7394377 4.0230554 -409.92214 0 233300 -409.92214 -409.92214 0.45481832 0.8930798 0.56498008 -0.093604913 -409.92214 0 233400 -409.92214 -409.92214 0.25125615 0.31341366 0.055552187 0.38480259 -409.92214 0 233500 -409.92214 -409.92214 0.055455935 0.28898425 0.010680937 -0.13329739 -409.92214 0 233600 -409.92214 -409.92214 -0.0060170556 0.16601872 -0.042865422 -0.14120447 -409.92214 0 233700 -409.92214 -409.92214 0.0058859722 0.0037629882 0.0047013859 0.0091935425 -409.92214 0 233800 -409.92214 -409.92214 2.3824736e-07 7.6772027e-07 9.5065478e-08 -1.4804368e-07 -409.92214 0 233874 -409.92214 -409.92214 6.1221602e-09 -1.115975e-08 5.9166594e-08 -2.9640364e-08 -409.92214 0 Loop time of 0.705036 on 1 procs for 817 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.916582999 -409.922139258 -409.922139258 Force two-norm initial, final = 1.00235 1.62927e-10 Force max component initial, final = 0.955154 5.06844e-11 Final line search alpha, max atom move = 1 5.06844e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58249 | 0.58249 | 0.58249 | 0.0 | 82.62 Neigh | 0.027027 | 0.027027 | 0.027027 | 0.0 | 3.83 Comm | 0.023213 | 0.023213 | 0.023213 | 0.0 | 3.29 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.11 Other | | 0.07134 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 233874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233874 -410.01009 -410.01009 -351.60308 126.99635 -18.56071 -1163.2449 -410.01009 0 233900 -410.01595 -410.01595 -82.282704 118.27988 -26.085948 -339.04205 -410.01595 0 234000 -410.0164 -410.0164 -1.3887878 0.89234404 -3.039339 -2.0193685 -410.0164 0 234100 -410.0164 -410.0164 -0.68931681 -0.40128774 -0.64212453 -1.0245382 -410.0164 0 234200 -410.0164 -410.0164 -0.19912885 -0.33116712 -0.15166892 -0.11455052 -410.0164 0 234300 -410.0164 -410.0164 -0.081274861 0.46576432 -0.22514736 -0.48444154 -410.0164 0 234400 -410.0164 -410.0164 -0.00093421776 -0.0028449866 -0.00081837428 0.00086070763 -410.0164 0 234500 -410.0164 -410.0164 0.00018774629 0.0001484911 0.00028748 0.00012726776 -410.0164 0 234600 -410.0164 -410.0164 1.3397961e-07 2.8728492e-07 -3.370645e-07 4.5171842e-07 -410.0164 0 234684 -410.0164 -410.0164 -7.9353296e-09 -9.653729e-09 -6.6857967e-09 -7.466463e-09 -410.0164 0 Loop time of 0.726473 on 1 procs for 810 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.010090344 -410.016401376 -410.016401376 Force two-norm initial, final = 1.04819 1.59234e-11 Force max component initial, final = 0.996464 8.26516e-12 Final line search alpha, max atom move = 1 8.26516e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58412 | 0.58412 | 0.58412 | 0.0 | 80.41 Neigh | 0.044725 | 0.044725 | 0.044725 | 0.0 | 6.16 Comm | 0.024448 | 0.024448 | 0.024448 | 0.0 | 3.37 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00085497 | 0.00085497 | 0.00085497 | 0.0 | 0.12 Other | | 0.07214 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15668 ave 15668 max 15668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15668 Ave neighs/atom = 135.069 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 : 234684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234684 -410.10918 -410.10918 -359.66342 100.04512 -14.866793 -1164.1686 -410.10918 0 234700 -410.11504 -410.11504 -126.46879 -64.276518 -123.80755 -191.32231 -410.11504 0 234800 -410.11581 -410.11581 -2.4341681 -4.8331727 1.1247058 -3.5940375 -410.11581 0 234900 -410.11582 -410.11582 0.21864022 0.36356324 -0.4552766 0.74763401 -410.11582 0 235000 -410.11582 -410.11582 0.54282193 0.99787384 0.21940009 0.41119186 -410.11582 0 235100 -410.11582 -410.11582 0.0097314237 0.00096435438 -0.12818107 0.15641098 -410.11582 0 235200 -410.11582 -410.11582 0.063323667 0.087948238 -0.024150979 0.12617374 -410.11582 0 235300 -410.11582 -410.11582 0.0013959838 0.001347799 0.001937886 0.00090226649 -410.11582 0 235396 -410.11582 -410.11582 3.2269297e-07 -1.2946108e-07 -3.175732e-07 1.4151132e-06 -410.11582 0 Loop time of 0.615177 on 1 procs for 712 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.109183953 -410.11581695 -410.11581695 Force two-norm initial, final = 1.04979 4.61713e-08 Force max component initial, final = 0.996932 9.23008e-09 Final line search alpha, max atom move = 1 9.23008e-09 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50317 | 0.50317 | 0.50317 | 0.0 | 81.79 Neigh | 0.028727 | 0.028727 | 0.028727 | 0.0 | 4.67 Comm | 0.020487 | 0.020487 | 0.020487 | 0.0 | 3.33 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.11 Other | | 0.06194 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 235396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235396 -410.20858 -410.20858 -355.15988 52.256949 -4.0067106 -1113.7299 -410.20858 0 235400 -410.21198 -410.21198 -1229.8897 -1891.7034 -1354.803 -443.16272 -410.21198 0 235500 -410.21491 -410.21491 9.8885857 18.287674 32.538983 -21.1609 -410.21491 0 235600 -410.21494 -410.21494 -1.0606787 -1.3865763 0.16503751 -1.9604973 -410.21494 0 235700 -410.21494 -410.21494 -0.77329804 0.53863833 -1.2197903 -1.6387422 -410.21494 0 235800 -410.21494 -410.21494 0.073714091 0.14645395 0.24645374 -0.17176542 -410.21494 0 235900 -410.21494 -410.21494 0.00026724141 0.0022854856 0.0013080318 -0.0027917932 -410.21494 0 236000 -410.21494 -410.21494 7.4508954e-07 1.0364275e-07 4.6821226e-07 1.6634136e-06 -410.21494 0 236100 -410.21494 -410.21494 -5.5336852e-09 7.6357419e-08 1.5584523e-08 -1.08543e-07 -410.21494 0 236175 -410.21494 -410.21494 1.6702507e-08 2.0866803e-08 1.4197304e-08 1.5043416e-08 -410.21494 0 Loop time of 0.691898 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 = -410.208584937 -410.214941214 -410.214941214 Force two-norm initial, final = 1.00453 2.54125e-11 Force max component initial, final = 0.953435 1.78544e-11 Final line search alpha, max atom move = 1 1.78544e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56174 | 0.56174 | 0.56174 | 0.0 | 81.19 Neigh | 0.036143 | 0.036143 | 0.036143 | 0.0 | 5.22 Comm | 0.023418 | 0.023418 | 0.023418 | 0.0 | 3.38 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.02 Modify | 0.00080538 | 0.00080538 | 0.00080538 | 0.0 | 0.12 Other | | 0.06963 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 236175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236175 -410.3016 -410.3016 -327.64719 -3.6936476 23.728493 -1002.9764 -410.3016 0 236200 -410.30657 -410.30657 -36.160245 -69.871594 -2.4708639 -36.138277 -410.30657 0 236300 -410.30695 -410.30695 3.1752306 1.9921677 4.4042533 3.1292708 -410.30695 0 236400 -410.30696 -410.30696 -0.72605906 0.83059099 -0.67045897 -2.3383092 -410.30696 0 236500 -410.30696 -410.30696 0.79254143 0.88147899 0.10763649 1.3885088 -410.30696 0 236600 -410.30696 -410.30696 -0.09333938 -0.032752728 -0.123712 -0.12355341 -410.30696 0 236700 -410.30696 -410.30696 -0.002998676 -0.0071960777 0.00099519613 -0.0027951463 -410.30696 0 236719 -410.30696 -410.30696 0.022553591 0.033457173 0.010229755 0.023973846 -410.30696 0 Loop time of 0.481125 on 1 procs for 544 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.301603567 -410.306956423 -410.306956423 Force two-norm initial, final = 0.905815 3.66378e-05 Force max component initial, final = 0.858362 2.86205e-05 Final line search alpha, max atom move = 1 2.86205e-05 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38779 | 0.38779 | 0.38779 | 0.0 | 80.60 Neigh | 0.029367 | 0.029367 | 0.029367 | 0.0 | 6.10 Comm | 0.016138 | 0.016138 | 0.016138 | 0.0 | 3.35 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00056672 | 0.00056672 | 0.00056672 | 0.0 | 0.12 Other | | 0.04714 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15637 ave 15637 max 15637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15637 Ave neighs/atom = 134.802 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 : 236719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236719 -410.38051 -410.38051 -272.89756 -65.441275 69.311974 -822.56338 -410.38051 0 236800 -410.38419 -410.38419 -27.338274 -120.62049 -35.805024 74.410694 -410.38419 0 236900 -410.38422 -410.38422 0.25901403 3.3292731 -3.1313358 0.5791048 -410.38422 0 237000 -410.38422 -410.38422 0.3503661 0.91581147 -0.51484024 0.65012706 -410.38422 0 237100 -410.38422 -410.38422 -0.018230134 -0.039579001 -0.020834596 0.0057231958 -410.38422 0 237200 -410.38423 -410.38423 0.0043383558 -0.0026848087 0.005177882 0.010521994 -410.38423 0 237300 -410.38423 -410.38423 8.6678252e-06 1.8233668e-06 3.6539533e-05 -1.2359424e-05 -410.38423 0 237400 -410.38423 -410.38423 -6.3745078e-07 -4.9985468e-07 -3.3004289e-07 -1.0824548e-06 -410.38423 0 237500 -410.38423 -410.38423 2.5268775e-08 1.4136798e-08 4.0315687e-08 2.135384e-08 -410.38423 0 237559 -410.38423 -410.38423 8.6798313e-10 4.1077283e-09 -2.4727229e-09 9.6894404e-10 -410.38423 0 Loop time of 0.752554 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 = -410.380512338 -410.384225007 -410.384225007 Force two-norm initial, final = 0.748464 1.08442e-11 Force max component initial, final = 0.703772 3.51337e-12 Final line search alpha, max atom move = 1 3.51337e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62399 | 0.62399 | 0.62399 | 0.0 | 82.92 Neigh | 0.024826 | 0.024826 | 0.024826 | 0.0 | 3.30 Comm | 0.024498 | 0.024498 | 0.024498 | 0.0 | 3.26 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00098991 | 0.00098991 | 0.00098991 | 0.0 | 0.13 Other | | 0.07808 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 237559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237559 -410.43787 -410.43787 -192.55224 -131.99627 127.28255 -572.94302 -410.43787 0 237600 -410.43966 -410.43966 -8.40511 12.788839 -2.4351427 -35.569026 -410.43966 0 237700 -410.43974 -410.43974 -0.44882494 -6.2984907 -3.55831 8.5103259 -410.43974 0 237800 -410.43975 -410.43975 -0.78731637 -0.73524961 -0.50491444 -1.1217851 -410.43975 0 237900 -410.43975 -410.43975 -0.22849058 -0.19259676 -0.24154861 -0.25132637 -410.43975 0 238000 -410.43975 -410.43975 0.36763111 0.19476445 0.55619295 0.35193594 -410.43975 0 238100 -410.43975 -410.43975 0.092740008 0.26535321 -0.09647114 0.10933795 -410.43975 0 238200 -410.43975 -410.43975 0.018829896 0.001870933 0.043030058 0.011588695 -410.43975 0 238300 -410.43975 -410.43975 -0.00046039018 -0.0022655735 -0.0035121734 0.0043965763 -410.43975 0 238400 -410.43975 -410.43975 -1.208823e-05 -0.00016647353 8.0363321e-05 4.9845517e-05 -410.43975 0 238500 -410.43975 -410.43975 4.0773369e-07 2.8615491e-05 -1.8828126e-06 -2.5509477e-05 -410.43975 0 238600 -410.43975 -410.43975 -3.1045023e-08 1.6885248e-07 -7.6973984e-08 -1.8501356e-07 -410.43975 0 238697 -410.43975 -410.43975 -6.5958118e-09 -6.2317616e-09 -1.1794968e-09 -1.2376177e-08 -410.43975 0 Loop time of 0.987729 on 1 procs for 1138 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.43787052 -410.439746528 -410.439746528 Force two-norm initial, final = 0.542841 1.30856e-11 Force max component initial, final = 0.490093 1.05879e-11 Final line search alpha, max atom move = 1 1.05879e-11 Iterations, force evaluations = 1138 2276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81963 | 0.81963 | 0.81963 | 0.0 | 82.98 Neigh | 0.033253 | 0.033253 | 0.033253 | 0.0 | 3.37 Comm | 0.03232 | 0.03232 | 0.03232 | 0.0 | 3.27 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.02 Modify | 0.001174 | 0.001174 | 0.001174 | 0.0 | 0.12 Other | | 0.1011 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 238697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238697 -410.46863 -410.46863 -96.58935 -198.57348 187.76803 -278.9626 -410.46863 0 238700 -410.46871 -410.46871 55.777026 275.75859 -95.025671 -13.401841 -410.46871 0 238800 -410.46914 -410.46914 1.3677015 1.4483978 1.9342527 0.72045398 -410.46914 0 238900 -410.46915 -410.46915 -0.1324073 -1.0251908 0.5007493 0.1272196 -410.46915 0 239000 -410.46915 -410.46915 -0.0007007266 -0.0019387452 0.00039254245 -0.000555977 -410.46915 0 239100 -410.46915 -410.46915 0.00043312299 -0.00013423978 0.00029385711 0.0011397516 -410.46915 0 239200 -410.46915 -410.46915 7.0781053e-08 8.5679725e-08 6.000579e-08 6.6657645e-08 -410.46915 0 239230 -410.46915 -410.46915 4.9780541e-09 2.0064549e-09 6.2529674e-09 6.6747399e-09 -410.46915 0 Loop time of 0.464712 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 = -410.468627261 -410.469146218 -410.469146218 Force two-norm initial, final = 0.34616 1.75787e-11 Force max component initial, final = 0.238587 5.70904e-12 Final line search alpha, max atom move = 1 5.70904e-12 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38518 | 0.38518 | 0.38518 | 0.0 | 82.89 Neigh | 0.015842 | 0.015842 | 0.015842 | 0.0 | 3.41 Comm | 0.015419 | 0.015419 | 0.015419 | 0.0 | 3.32 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.12 Other | | 0.04758 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 239230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239230 -410.47204 -410.47204 -3.0469883 -259.3087 238.7757 11.392029 -410.47204 0 239300 -410.47212 -410.47212 0.57128278 -0.60650042 1.3061904 1.0141583 -410.47212 0 239400 -410.47212 -410.47212 0.34148012 0.38377021 0.2230209 0.41764924 -410.47212 0 239500 -410.47212 -410.47212 0.44403495 0.63560461 0.14838824 0.54811199 -410.47212 0 239600 -410.47212 -410.47212 -0.05038672 0.92161913 0.3387062 -1.4114855 -410.47212 0 239700 -410.47212 -410.47212 -0.0017821178 0.010931805 -0.048957665 0.032679506 -410.47212 0 239800 -410.47212 -410.47212 -4.3742227e-05 -4.6775984e-05 -6.5148324e-05 -1.9302373e-05 -410.47212 0 239900 -410.47212 -410.47212 -2.3966924e-05 -7.551961e-05 -1.1670033e-05 1.528887e-05 -410.47212 0 240000 -410.47212 -410.47212 2.0458092e-07 1.7393585e-07 2.2181669e-07 2.1799022e-07 -410.47212 0 240064 -410.47212 -410.47212 -3.9484366e-09 -3.6361893e-09 -5.5229305e-09 -2.6861898e-09 -410.47212 0 Loop time of 0.726059 on 1 procs for 834 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 = -410.472041785 -410.472116201 -410.472116201 Force two-norm initial, final = 0.302473 6.2648e-12 Force max component initial, final = 0.221762 4.72224e-12 Final line search alpha, max atom move = 1 4.72224e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62079 | 0.62079 | 0.62079 | 0.0 | 85.50 Neigh | 0.0043983 | 0.0043983 | 0.0043983 | 0.0 | 0.61 Comm | 0.022861 | 0.022861 | 0.022861 | 0.0 | 3.15 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.03 Modify | 0.0008719 | 0.0008719 | 0.0008719 | 0.0 | 0.12 Other | | 0.0769 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 240064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240064 -410.45186 -410.45186 70.130828 -309.15986 270.43604 249.11631 -410.45186 0 240100 -410.45223 -410.45223 3.4884715 16.751217 -8.689931 2.4041286 -410.45223 0 240200 -410.45225 -410.45225 -1.8927008 -4.4623262 -2.5694818 1.3537054 -410.45225 0 240300 -410.45225 -410.45225 -0.3209602 -0.61063422 0.2615885 -0.61383488 -410.45225 0 240369 -410.45225 -410.45225 0.042125008 0.063412311 0.050742605 0.012220108 -410.45225 0 Loop time of 0.245109 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 = -410.451860787 -410.452247434 -410.452247434 Force two-norm initial, final = 0.417429 9.41808e-05 Force max component initial, final = 0.264394 5.42484e-05 Final line search alpha, max atom move = 1 5.42484e-05 Iterations, force evaluations = 305 610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.204 | 0.204 | 0.204 | 0.0 | 83.23 Neigh | 0.0083077 | 0.0083077 | 0.0083077 | 0.0 | 3.39 Comm | 0.0080945 | 0.0080945 | 0.0080945 | 0.0 | 3.30 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.03 Modify | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.12 Other | | 0.02435 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 240369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240369 -410.41042 -410.41042 126.14964 19.820177 -58.197233 416.82596 -410.41042 0 240400 -410.41134 -410.41134 6.6738195 8.5151442 4.451139 7.0551754 -410.41134 0 240500 -410.41138 -410.41138 -2.1933658 -1.8889379 -2.8615296 -1.82963 -410.41138 0 240600 -410.41138 -410.41138 0.02291325 0.017759073 0.034231089 0.016749588 -410.41138 0 240700 -410.41138 -410.41138 -0.0091789492 -0.019119187 -0.0052630471 -0.0031546137 -410.41138 0 240704 -410.41138 -410.41138 0.010149105 0.012694194 0.0049863144 0.012766805 -410.41138 0 Loop time of 0.320049 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 = -410.410424859 -410.41137609 -410.41137609 Force two-norm initial, final = 0.383159 1.60072e-05 Force max component initial, final = 0.356488 1.09176e-05 Final line search alpha, max atom move = 1 1.09176e-05 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25907 | 0.25907 | 0.25907 | 0.0 | 80.95 Neigh | 0.017296 | 0.017296 | 0.017296 | 0.0 | 5.40 Comm | 0.010731 | 0.010731 | 0.010731 | 0.0 | 3.35 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.03 Modify | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.11 Other | | 0.0325 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 240704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240704 -410.367 -410.367 135.67937 -326.26206 246.18171 487.11846 -410.367 0 240800 -410.36827 -410.36827 1.1465807 -1.7405988 8.1209849 -2.9406439 -410.36827 0 240900 -410.36827 -410.36827 -1.6029892 -1.5062483 -2.9612436 -0.34147576 -410.36827 0 241000 -410.36827 -410.36827 -0.022521703 -0.093976801 -0.24345335 0.26986504 -410.36827 0 241100 -410.36827 -410.36827 0.20580117 0.2095483 0.20762666 0.20022854 -410.36827 0 241200 -410.36827 -410.36827 0.0010932038 0.00098303523 0.0012485507 0.0010480256 -410.36827 0 241300 -410.36827 -410.36827 2.4559013e-08 -3.2468731e-07 9.8551114e-08 2.9981324e-07 -410.36827 0 241398 -410.36827 -410.36827 9.906569e-08 9.9516796e-08 1.3872333e-07 5.8956944e-08 -410.36827 0 Loop time of 0.58363 on 1 procs for 694 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.366996672 -410.36827378 -410.36827378 Force two-norm initial, final = 0.563582 1.56158e-10 Force max component initial, final = 0.416643 1.18644e-10 Final line search alpha, max atom move = 1 1.18644e-10 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48746 | 0.48746 | 0.48746 | 0.0 | 83.52 Neigh | 0.017347 | 0.017347 | 0.017347 | 0.0 | 2.97 Comm | 0.018977 | 0.018977 | 0.018977 | 0.0 | 3.25 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.11 Other | | 0.05908 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 241398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241398 -410.31511 -410.31511 162.87901 -321.93733 240.21339 570.36096 -410.31511 0 241400 -410.31528 -410.31528 25.708197 87.081789 62.193746 -72.150945 -410.31528 0 241500 -410.3168 -410.3168 4.1641078 5.6634143 2.7246538 4.1042554 -410.3168 0 241600 -410.3168 -410.3168 -0.74853078 -0.70258488 -0.68771518 -0.8552923 -410.3168 0 241700 -410.3168 -410.3168 -0.042595164 0.031380702 -0.015133936 -0.14403226 -410.3168 0 241800 -410.3168 -410.3168 0.006768162 0.019667695 0.017401981 -0.01676519 -410.3168 0 241900 -410.3168 -410.3168 0.00028354383 0.00035465001 0.0004711605 2.482098e-05 -410.3168 0 242000 -410.3168 -410.3168 1.0469829e-07 7.880583e-07 -1.0814136e-06 6.0745019e-07 -410.3168 0 242032 -410.3168 -410.3168 7.7532238e-09 -1.9029183e-07 -1.1195152e-07 3.2550302e-07 -410.3168 0 Loop time of 0.581179 on 1 procs for 634 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.315113039 -410.316800335 -410.316800335 Force two-norm initial, final = 0.621219 3.41847e-10 Force max component initial, final = 0.487888 2.78398e-10 Final line search alpha, max atom move = 1 2.78398e-10 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48127 | 0.48127 | 0.48127 | 0.0 | 82.81 Neigh | 0.019945 | 0.019945 | 0.019945 | 0.0 | 3.43 Comm | 0.019045 | 0.019045 | 0.019045 | 0.0 | 3.28 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 0.12 Other | | 0.0601 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 45 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 242032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242032 -410.26153 -410.26153 183.39619 -274.54756 221.15408 603.58204 -410.26153 0 242100 -410.2633 -410.2633 7.2626248 -12.442513 10.097575 24.132813 -410.2633 0 242200 -410.26332 -410.26332 -1.6542346 -2.2013551 -1.0851292 -1.6762196 -410.26332 0 242300 -410.26332 -410.26332 -0.45056398 -1.1248121 0.23625341 -0.46313325 -410.26332 0 242400 -410.26332 -410.26332 0.00075520644 0.017451798 -0.036540836 0.021354657 -410.26332 0 242500 -410.26332 -410.26332 0.0445901 0.046484933 0.044335747 0.042949618 -410.26332 0 242600 -410.26332 -410.26332 0.015529759 0.021402656 0.05419001 -0.029003387 -410.26332 0 242700 -410.26332 -410.26332 0.0064176799 0.020985144 -0.0017785106 4.6406738e-05 -410.26332 0 242800 -410.26332 -410.26332 -0.00068640892 -0.0014276153 0.00042330476 -0.0010549162 -410.26332 0 242900 -410.26332 -410.26332 1.2849213e-09 -8.2819831e-10 7.8480919e-09 -3.1651298e-09 -410.26332 0 242946 -410.26332 -410.26332 -4.0030626e-09 -3.2585062e-09 -3.5728911e-09 -5.1777904e-09 -410.26332 0 Loop time of 0.81782 on 1 procs for 914 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 = -410.261530254 -410.26332027 -410.26332027 Force two-norm initial, final = 0.624035 6.70911e-12 Force max component initial, final = 0.516366 4.42905e-12 Final line search alpha, max atom move = 1 4.42905e-12 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68562 | 0.68562 | 0.68562 | 0.0 | 83.83 Neigh | 0.019751 | 0.019751 | 0.019751 | 0.0 | 2.42 Comm | 0.026942 | 0.026942 | 0.026942 | 0.0 | 3.29 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00096369 | 0.00096369 | 0.00096369 | 0.0 | 0.12 Other | | 0.08435 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 242946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242946 -410.21155 -410.21155 200.60004 -184.19668 192.89092 593.10589 -410.21155 0 243000 -410.21314 -410.21314 -3.8629022 -2.0188796 -2.9473329 -6.6224941 -410.21314 0 243100 -410.21317 -410.21317 -0.057556936 0.059187576 -0.064904784 -0.1669536 -410.21317 0 243200 -410.21317 -410.21317 0.00015647346 0.01026704 -0.0023901481 -0.0074074714 -410.21317 0 243300 -410.21317 -410.21317 -1.2917979e-07 1.2575982e-05 -1.2031165e-05 -9.3235582e-07 -410.21317 0 243387 -410.21317 -410.21317 4.8923485e-08 5.0160928e-08 3.0097381e-08 6.6512146e-08 -410.21317 0 Loop time of 0.435899 on 1 procs for 441 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.211550611 -410.213173597 -410.213173597 Force two-norm initial, final = 0.581476 7.65781e-11 Force max component initial, final = 0.507472 5.69035e-11 Final line search alpha, max atom move = 1 5.69035e-11 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3515 | 0.3515 | 0.3515 | 0.0 | 80.64 Neigh | 0.024762 | 0.024762 | 0.024762 | 0.0 | 5.68 Comm | 0.014808 | 0.014808 | 0.014808 | 0.0 | 3.40 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.11 Other | | 0.04428 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15637 ave 15637 max 15637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15637 Ave neighs/atom = 134.802 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 : 243387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243387 -410.16909 -410.16909 207.67596 -75.70096 159.09112 539.63772 -410.16909 0 243400 -410.17014 -410.17014 -7.3972237 36.244176 0.54518657 -58.981034 -410.17014 0 243500 -410.17035 -410.17035 -7.4386859 -7.6726191 -13.465624 -1.1778145 -410.17035 0 243600 -410.17035 -410.17035 -0.79389336 0.095826792 -1.2852314 -1.1922754 -410.17035 0 243700 -410.17036 -410.17036 -1.6896038 -2.1433104 -1.9471481 -0.97835295 -410.17036 0 243800 -410.17036 -410.17036 -0.078280333 -0.083515165 -0.03760739 -0.11371844 -410.17036 0 243900 -410.17036 -410.17036 -0.0021541064 -0.0037467964 -0.013114025 0.010398502 -410.17036 0 244000 -410.17036 -410.17036 0.00018136248 9.5491758e-05 0.00023418751 0.00021440817 -410.17036 0 244100 -410.17036 -410.17036 9.3832935e-08 -2.2761122e-05 -1.2948775e-05 3.5991396e-05 -410.17036 0 244200 -410.17036 -410.17036 1.2985539e-09 1.9712204e-09 1.0552804e-08 -8.6283628e-09 -410.17036 0 244215 -410.17036 -410.17036 -1.1497279e-09 1.7432452e-08 -4.1068571e-09 -1.6774778e-08 -410.17036 0 Loop time of 0.730649 on 1 procs for 828 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.16909021 -410.170355171 -410.170355171 Force two-norm initial, final = 0.507598 2.39196e-11 Force max component initial, final = 0.461793 1.49213e-11 Final line search alpha, max atom move = 1 1.49213e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60513 | 0.60513 | 0.60513 | 0.0 | 82.82 Neigh | 0.027713 | 0.027713 | 0.027713 | 0.0 | 3.79 Comm | 0.02359 | 0.02359 | 0.02359 | 0.0 | 3.23 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00085425 | 0.00085425 | 0.00085425 | 0.0 | 0.12 Other | | 0.07319 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15645 ave 15645 max 15645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15645 Ave neighs/atom = 134.871 Neighbor list builds = 59 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 : 244215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244215 -410.13668 -410.13668 193.44251 13.675782 121.32018 445.33156 -410.13668 0 244300 -410.13749 -410.13749 1.788255 3.2051177 -0.80666795 2.9663151 -410.13749 0 244400 -410.13749 -410.13749 0.38569062 0.80359781 1.0093418 -0.65586772 -410.13749 0 244500 -410.13749 -410.13749 0.0035483862 -0.00044813568 0.00673703 0.0043562643 -410.13749 0 244590 -410.13749 -410.13749 -8.3537722e-05 -0.00011023651 -5.538672e-05 -8.4989935e-05 -410.13749 0 Loop time of 0.344393 on 1 procs for 375 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.13668168 -410.137494578 -410.137494578 Force two-norm initial, final = 0.411796 1.63497e-07 Force max component initial, final = 0.381151 9.43647e-08 Final line search alpha, max atom move = 1 9.43647e-08 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27589 | 0.27589 | 0.27589 | 0.0 | 80.11 Neigh | 0.022385 | 0.022385 | 0.022385 | 0.0 | 6.50 Comm | 0.011639 | 0.011639 | 0.011639 | 0.0 | 3.38 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.02 Modify | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.12 Other | | 0.03401 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 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 : 244590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244590 -410.11568 -410.11568 148.12562 48.777719 78.611257 316.9879 -410.11568 0 244600 -410.11598 -410.11598 -18.585684 -33.115733 -21.562389 -1.0789313 -410.11598 0 244700 -410.11606 -410.11606 -0.024750201 1.169517 -1.2534123 0.0096447586 -410.11606 0 244800 -410.11606 -410.11606 -0.033639576 0.39415154 -0.34506681 -0.15000346 -410.11606 0 244900 -410.11606 -410.11606 0.001677855 0.0067309899 0.0015459611 -0.0032433861 -410.11606 0 245000 -410.11606 -410.11606 1.1406561e-06 1.2668771e-06 4.6531544e-07 1.6897757e-06 -410.11606 0 245062 -410.11606 -410.11606 -2.2306776e-08 -1.023925e-08 -2.6378683e-08 -3.0302394e-08 -410.11606 0 Loop time of 0.406233 on 1 procs for 472 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 = -410.11568091 -410.116058756 -410.116058756 Force two-norm initial, final = 0.292707 4.40875e-11 Force max component initial, final = 0.271344 2.5939e-11 Final line search alpha, max atom move = 1 2.5939e-11 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33294 | 0.33294 | 0.33294 | 0.0 | 81.96 Neigh | 0.020168 | 0.020168 | 0.020168 | 0.0 | 4.96 Comm | 0.013204 | 0.013204 | 0.013204 | 0.0 | 3.25 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.11 Other | | 0.03938 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 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 : 245062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245062 -410.10656 -410.10656 79.537058 36.766753 32.244534 169.59989 -410.10656 0 245100 -410.10664 -410.10664 2.4296531 -6.3238454 11.060543 2.5522617 -410.10664 0 245200 -410.10665 -410.10665 0.76528636 0.056230651 0.62564536 1.6139831 -410.10665 0 245300 -410.10665 -410.10665 0.72950978 0.26618123 1.2026817 0.7196664 -410.10665 0 245400 -410.10665 -410.10665 0.40739763 0.4382094 0.58330516 0.20067831 -410.10665 0 245500 -410.10665 -410.10665 0.0028298705 0.23117444 0.066697491 -0.28938232 -410.10665 0 245600 -410.10665 -410.10665 0.01601859 0.013785518 0.011563932 0.02270632 -410.10665 0 245700 -410.10665 -410.10665 1.164788e-05 3.7016618e-06 1.1601806e-05 1.9640171e-05 -410.10665 0 245800 -410.10665 -410.10665 -1.7910547e-06 -4.6005441e-06 -5.7924069e-06 5.0197871e-06 -410.10665 0 245845 -410.10665 -410.10665 2.2841651e-09 2.7925732e-09 3.3606967e-09 6.9922527e-10 -410.10665 0 Loop time of 0.669117 on 1 procs for 783 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 = -410.10655824 -410.106645471 -410.106645471 Force two-norm initial, final = 0.154637 1.14999e-11 Force max component initial, final = 0.145195 2.87733e-12 Final line search alpha, max atom move = 1 2.87733e-12 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56324 | 0.56324 | 0.56324 | 0.0 | 84.18 Neigh | 0.016312 | 0.016312 | 0.016312 | 0.0 | 2.44 Comm | 0.021022 | 0.021022 | 0.021022 | 0.0 | 3.14 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.03 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.12 Other | | 0.06759 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 245845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245845 -410.10923 -410.10923 3.3220752 7.8369829 -14.047322 16.176565 -410.10923 0 245900 -410.10925 -410.10925 0.16643804 2.59528 -0.066783821 -2.0291821 -410.10925 0 246000 -410.10925 -410.10925 -0.60390036 -0.24065201 -0.11205072 -1.4589983 -410.10925 0 246100 -410.10925 -410.10925 -0.42195402 0.14937174 -1.2611567 -0.15407707 -410.10925 0 246200 -410.10925 -410.10925 0.012407707 -0.09841056 -0.012958839 0.14859252 -410.10925 0 246300 -410.10925 -410.10925 8.1480505e-05 6.1403943e-05 0.00010615783 7.6879739e-05 -410.10925 0 246369 -410.10925 -410.10925 -2.5322424e-07 -1.6978318e-06 7.080626e-07 2.3009642e-07 -410.10925 0 Loop time of 0.419148 on 1 procs for 524 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.10922786 -410.109248161 -410.109248161 Force two-norm initial, final = 0.029199 3.80024e-09 Force max component initial, final = 0.0138497 1.45361e-09 Final line search alpha, max atom move = 1 1.45361e-09 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35894 | 0.35894 | 0.35894 | 0.0 | 85.64 Neigh | 0.0041578 | 0.0041578 | 0.0041578 | 0.0 | 0.99 Comm | 0.012925 | 0.012925 | 0.012925 | 0.0 | 3.08 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.12 Other | | 0.04254 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 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 : 246369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246369 -410.12328 -410.12328 -69.261464 -14.164443 -57.305775 -136.31417 -410.12328 0 246400 -410.12346 -410.12346 -0.1655957 -1.2295528 1.8768343 -1.1440686 -410.12346 0 246500 -410.12347 -410.12347 0.090091581 0.18521594 -0.077068049 0.16212685 -410.12347 0 246600 -410.12347 -410.12347 0.037202064 -0.013468646 0.071119011 0.053955826 -410.12347 0 246700 -410.12347 -410.12347 0.20246703 -0.47741238 0.47448639 0.61032707 -410.12347 0 246800 -410.12347 -410.12347 0.01229906 0.004527596 0.023210963 0.0091586223 -410.12347 0 246900 -410.12347 -410.12347 3.0667662e-05 3.0057743e-05 3.9677225e-05 2.2268018e-05 -410.12347 0 246935 -410.12347 -410.12347 -3.6627303e-07 5.3166336e-06 1.4352653e-06 -7.850718e-06 -410.12347 0 Loop time of 0.502805 on 1 procs for 566 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.123281163 -410.12346905 -410.12346905 Force two-norm initial, final = 0.141408 8.57977e-09 Force max component initial, final = 0.116706 6.72136e-09 Final line search alpha, max atom move = 1 6.72136e-09 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42465 | 0.42465 | 0.42465 | 0.0 | 84.46 Neigh | 0.0095146 | 0.0095146 | 0.0095146 | 0.0 | 1.89 Comm | 0.01602 | 0.01602 | 0.01602 | 0.0 | 3.19 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.02 Modify | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 0.12 Other | | 0.05191 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 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 : 246935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246935 -410.14801 -410.14801 -123.92679 2.3982329 -95.326589 -278.85201 -410.14801 0 247000 -410.14855 -410.14855 6.087645 3.6696915 4.366903 10.22634 -410.14855 0 247100 -410.14855 -410.14855 1.0058567 0.76970305 1.4060002 0.84186674 -410.14855 0 247200 -410.14855 -410.14855 0.28097139 0.42931625 0.31668588 0.096912037 -410.14855 0 247300 -410.14855 -410.14855 0.0097151623 -0.019462531 0.056242056 -0.0076340384 -410.14855 0 247400 -410.14855 -410.14855 0.018217683 0.019072883 0.034316077 0.0012640901 -410.14855 0 247500 -410.14855 -410.14855 0.0002923241 0.0028504101 -0.00046134579 -0.001512092 -410.14855 0 247600 -410.14855 -410.14855 0.00012468974 9.2903294e-05 0.00015422967 0.00012693625 -410.14855 0 247669 -410.14855 -410.14855 -3.1346276e-07 -1.0453862e-07 -5.6083891e-07 -2.7501075e-07 -410.14855 0 Loop time of 0.628334 on 1 procs for 734 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.148014471 -410.148554495 -410.148554495 Force two-norm initial, final = 0.271149 2.83775e-09 Force max component initial, final = 0.238727 5.5512e-10 Final line search alpha, max atom move = 1 5.5512e-10 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52693 | 0.52693 | 0.52693 | 0.0 | 83.86 Neigh | 0.018001 | 0.018001 | 0.018001 | 0.0 | 2.86 Comm | 0.019885 | 0.019885 | 0.019885 | 0.0 | 3.16 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.12 Other | | 0.06265 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 39 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 247669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247669 -410.18233 -410.18233 -154.42054 66.489734 -128.37344 -401.37791 -410.18233 0 247700 -410.18325 -410.18325 21.131229 79.834487 -61.335685 44.894887 -410.18325 0 247800 -410.18331 -410.18331 2.5367732 1.8925259 -4.7665022 10.484296 -410.18331 0 247900 -410.18331 -410.18331 0.83857905 0.78858826 0.7952692 0.9318797 -410.18331 0 248000 -410.18332 -410.18332 0.75923961 1.3875643 0.23875444 0.65140007 -410.18332 0 248100 -410.18332 -410.18332 0.36496688 0.049317139 0.5298751 0.5157084 -410.18332 0 248200 -410.18332 -410.18332 -0.00016307396 -0.00065013075 0.00092518046 -0.00076427158 -410.18332 0 248284 -410.18332 -410.18332 -9.2227543e-05 -0.00010387121 1.4587795e-05 -0.00018739922 -410.18332 0 Loop time of 0.547191 on 1 procs for 615 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.18233197 -410.183315402 -410.183315402 Force two-norm initial, final = 0.387403 1.84247e-07 Force max component initial, final = 0.343587 1.60424e-07 Final line search alpha, max atom move = 1 1.60424e-07 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4543 | 0.4543 | 0.4543 | 0.0 | 83.02 Neigh | 0.020023 | 0.020023 | 0.020023 | 0.0 | 3.66 Comm | 0.017523 | 0.017523 | 0.017523 | 0.0 | 3.20 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.11 Other | | 0.05461 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 248284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248284 -410.22447 -410.22447 -169.393 147.45115 -158.89916 -496.731 -410.22447 0 248300 -410.22569 -410.22569 -51.700641 -75.845141 -45.974103 -33.282679 -410.22569 0 248400 -410.22588 -410.22588 -3.0425289 8.9150827 0.94202026 -18.98469 -410.22588 0 248500 -410.22589 -410.22589 2.4409307 2.8413845 1.0004887 3.480919 -410.22589 0 248600 -410.22589 -410.22589 -0.60647138 -2.13756 0.66113003 -0.34298417 -410.22589 0 248700 -410.22589 -410.22589 1.5161736 1.5415908 1.1022753 1.9046546 -410.22589 0 248800 -410.22589 -410.22589 -0.0022905523 -0.019413728 0.0082121124 0.0043299584 -410.22589 0 248900 -410.22589 -410.22589 -5.2948977e-05 -5.1828361e-05 0.00031907327 -0.00042609184 -410.22589 0 249000 -410.22589 -410.22589 1.1021556e-07 -5.9189433e-06 7.7542219e-06 -1.504632e-06 -410.22589 0 249064 -410.22589 -410.22589 -1.7539505e-09 -8.2083968e-09 -4.9911644e-09 7.9377096e-09 -410.22589 0 Loop time of 0.73639 on 1 procs for 780 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 = -410.224468017 -410.225887861 -410.225887861 Force two-norm initial, final = 0.487766 1.54763e-11 Force max component initial, final = 0.425155 7.02359e-12 Final line search alpha, max atom move = 1 7.02359e-12 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59947 | 0.59947 | 0.59947 | 0.0 | 81.41 Neigh | 0.038395 | 0.038395 | 0.038395 | 0.0 | 5.21 Comm | 0.024136 | 0.024136 | 0.024136 | 0.0 | 3.28 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.02 Modify | 0.00083733 | 0.00083733 | 0.00083733 | 0.0 | 0.11 Other | | 0.07338 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 249064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249064 -410.27164 -410.27164 -175.06677 216.9437 -187.25739 -554.88661 -410.27164 0 249100 -410.27329 -410.27329 -35.947204 -48.31647 -14.908955 -44.616188 -410.27329 0 249200 -410.27337 -410.27337 1.906694 2.5009817 1.7436314 1.4754689 -410.27337 0 249300 -410.27337 -410.27337 0.5302047 0.53875712 1.1620689 -0.11021195 -410.27337 0 249400 -410.27337 -410.27337 0.13151167 0.064298857 0.11431896 0.21591718 -410.27337 0 249500 -410.27337 -410.27337 -0.0061242621 -0.0076644782 -0.0067798922 -0.0039284157 -410.27337 0 249600 -410.27337 -410.27337 -0.00054665586 -0.0010588155 -0.00053895529 -4.2196808e-05 -410.27337 0 249700 -410.27337 -410.27337 -1.4756824e-06 2.4133054e-06 -1.6568836e-06 -5.1834689e-06 -410.27337 0 249763 -410.27337 -410.27337 1.6635384e-07 1.7851933e-07 -1.8685888e-08 3.3922808e-07 -410.27337 0 Loop time of 0.609861 on 1 procs for 699 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.271643809 -410.273368865 -410.273368865 Force two-norm initial, final = 0.5585 3.29586e-10 Force max component initial, final = 0.474859 2.90339e-10 Final line search alpha, max atom move = 1 2.90339e-10 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50417 | 0.50417 | 0.50417 | 0.0 | 82.67 Neigh | 0.02443 | 0.02443 | 0.02443 | 0.0 | 4.01 Comm | 0.020143 | 0.020143 | 0.020143 | 0.0 | 3.30 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.12 Other | | 0.06028 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 249763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249763 -410.31967 -410.31967 -170.30483 260.4719 -210.66977 -560.71661 -410.31967 0 249800 -410.32134 -410.32134 16.79043 4.9783541 25.894645 19.498289 -410.32134 0 249900 -410.32142 -410.32142 -0.11747352 0.33226184 -0.30341293 -0.38126949 -410.32142 0 250000 -410.32142 -410.32142 -0.14516343 0.028675075 -0.37840946 -0.085755923 -410.32142 0 250100 -410.32142 -410.32142 -0.061627176 -0.014612521 -0.25881665 0.088547647 -410.32142 0 250200 -410.32142 -410.32142 -0.00089084053 -0.0027171168 -0.0045790123 0.0046236076 -410.32142 0 250300 -410.32142 -410.32142 4.5890951e-08 1.0767724e-08 2.6501785e-09 1.2425495e-07 -410.32142 0 250400 -410.32142 -410.32142 -2.4552365e-08 -1.4092731e-08 -6.9312801e-08 9.7484369e-09 -410.32142 0 250418 -410.32142 -410.32142 -2.4325355e-08 -2.767246e-08 -4.4385586e-08 -9.1801927e-10 -410.32142 0 Loop time of 0.603706 on 1 procs for 655 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.319671075 -410.321415767 -410.321415767 Force two-norm initial, final = 0.581292 4.58558e-11 Force max component initial, final = 0.479773 3.79768e-11 Final line search alpha, max atom move = 1 3.79768e-11 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49904 | 0.49904 | 0.49904 | 0.0 | 82.66 Neigh | 0.023133 | 0.023133 | 0.023133 | 0.0 | 3.83 Comm | 0.019531 | 0.019531 | 0.019531 | 0.0 | 3.24 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.12 Other | | 0.06115 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 250418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250418 -410.3627 -410.3627 -144.71871 283.15684 -224.3287 -492.98427 -410.3627 0 250500 -410.36405 -410.36405 26.34591 7.9529724 51.436199 19.64856 -410.36405 0 250600 -410.36407 -410.36407 -3.9129572 -3.4622685 -5.1453638 -3.1312394 -410.36407 0 250700 -410.36407 -410.36407 0.08222061 0.22401563 0.18268098 -0.16003477 -410.36407 0 250770 -410.36407 -410.36407 0.029113652 0.10151156 0.040282153 -0.054452762 -410.36407 0 Loop time of 0.334124 on 1 procs for 352 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 = -410.362704656 -410.364065177 -410.364065177 Force two-norm initial, final = 0.541022 0.000111738 Force max component initial, final = 0.421753 8.6808e-05 Final line search alpha, max atom move = 1 8.6808e-05 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26794 | 0.26794 | 0.26794 | 0.0 | 80.19 Neigh | 0.021796 | 0.021796 | 0.021796 | 0.0 | 6.52 Comm | 0.011114 | 0.011114 | 0.011114 | 0.0 | 3.33 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.10 Other | | 0.03288 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 250770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250770 -410.39351 -410.39351 -90.324797 288.2507 -222.62612 -336.59897 -410.39351 0 250800 -410.39413 -410.39413 -34.011211 -36.851199 -25.268028 -39.914405 -410.39413 0 250900 -410.39419 -410.39419 1.8912389 2.8134799 1.2318803 1.6283566 -410.39419 0 251000 -410.39419 -410.39419 -0.018483767 0.050326555 0.028132954 -0.13391081 -410.39419 0 251100 -410.39419 -410.39419 -0.00013633242 0.0012169101 -0.0011106291 -0.00051527818 -410.39419 0 251119 -410.39419 -410.39419 -2.9952495e-05 -0.00018366421 -0.00011054758 0.0002043543 -410.39419 0 Loop time of 0.324154 on 1 procs for 349 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.393514908 -410.39419052 -410.39419052 Force two-norm initial, final = 0.434901 1.04609e-06 Force max component initial, final = 0.287926 1.96995e-07 Final line search alpha, max atom move = 1 1.96995e-07 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26148 | 0.26148 | 0.26148 | 0.0 | 80.66 Neigh | 0.019971 | 0.019971 | 0.019971 | 0.0 | 6.16 Comm | 0.010706 | 0.010706 | 0.010706 | 0.0 | 3.30 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.03 Modify | 0.00041533 | 0.00041533 | 0.00041533 | 0.0 | 0.13 Other | | 0.0315 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 251119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251119 -410.40466 -410.40466 -7.5757623 273.14576 -200.88291 -94.990132 -410.40466 0 251200 -410.40478 -410.40478 -0.25882355 0.21494122 -0.41395076 -0.5774611 -410.40478 0 251300 -410.40478 -410.40478 0.026749277 -0.042170751 0.046870044 0.075548539 -410.40478 0 251400 -410.40478 -410.40478 -0.0081619086 0.018425317 -0.018104404 -0.024806638 -410.40478 0 251433 -410.40478 -410.40478 -0.0084953842 -0.021482262 -0.012812917 0.0088090267 -410.40478 0 Loop time of 0.287524 on 1 procs for 314 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.404656022 -410.404779909 -410.404779909 Force two-norm initial, final = 0.303159 2.2776e-05 Force max component initial, final = 0.233629 1.83699e-05 Final line search alpha, max atom move = 1 1.83699e-05 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24123 | 0.24123 | 0.24123 | 0.0 | 83.90 Neigh | 0.0071988 | 0.0071988 | 0.0071988 | 0.0 | 2.50 Comm | 0.009124 | 0.009124 | 0.009124 | 0.0 | 3.17 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.03 Modify | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.12 Other | | 0.02955 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 251433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251433 -410.39068 -410.39068 91.956001 233.52898 -161.46334 203.80236 -410.39068 0 251500 -410.39095 -410.39095 1.8374726 -0.50090011 3.8797201 2.1335979 -410.39095 0 251600 -410.39096 -410.39096 2.3030278 -1.2253026 3.1465778 4.9878083 -410.39096 0 251700 -410.39096 -410.39096 1.5613827 0.076224449 0.93136277 3.6765607 -410.39096 0 251800 -410.39096 -410.39096 0.18077574 0.3909959 0.37108046 -0.21974912 -410.39096 0 251900 -410.39096 -410.39096 0.0073495037 0.0037474826 0.0093110615 0.0089899671 -410.39096 0 252000 -410.39096 -410.39096 0.0057177437 0.0062285858 0.0057359122 0.0051887331 -410.39096 0 252100 -410.39096 -410.39096 0.00018849415 0.00035617681 -3.0697889e-06 0.00021237543 -410.39096 0 252200 -410.39096 -410.39096 -1.7876606e-06 -1.0056938e-06 -5.7967635e-07 -3.7776115e-06 -410.39096 0 252300 -410.39096 -410.39096 4.6322037e-09 7.0486334e-09 4.6599185e-09 2.1880592e-09 -410.39096 0 252319 -410.39096 -410.39096 3.2815055e-09 4.5904794e-09 3.0621854e-09 2.1918516e-09 -410.39096 0 Loop time of 0.759667 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 = -410.390679905 -410.390957408 -410.390957408 Force two-norm initial, final = 0.305665 5.40531e-12 Force max component initial, final = 0.199742 3.92605e-12 Final line search alpha, max atom move = 1 3.92605e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64139 | 0.64139 | 0.64139 | 0.0 | 84.43 Neigh | 0.017873 | 0.017873 | 0.017873 | 0.0 | 2.35 Comm | 0.023743 | 0.023743 | 0.023743 | 0.0 | 3.13 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.00091577 | 0.00091577 | 0.00091577 | 0.0 | 0.12 Other | | 0.07557 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 252319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252319 -410.35034 -410.35034 190.55527 169.58463 -112.28008 514.36126 -410.35034 0 252400 -410.35171 -410.35171 -11.652888 -11.062888 -19.143744 -4.7520336 -410.35171 0 252500 -410.35173 -410.35173 -0.57269159 1.0961475 -0.94250519 -1.8717171 -410.35173 0 252600 -410.35173 -410.35173 0.23919328 0.29826265 0.2363879 0.1829293 -410.35173 0 252700 -410.35173 -410.35173 -0.24128961 -0.18882913 -0.2850548 -0.24998491 -410.35173 0 252735 -410.35173 -410.35173 -0.013034798 -0.012703358 -0.010686055 -0.01571498 -410.35173 0 Loop time of 0.353914 on 1 procs for 416 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.350341011 -410.351726456 -410.351726456 Force two-norm initial, final = 0.49668 2.3246e-05 Force max component initial, final = 0.439975 1.3441e-05 Final line search alpha, max atom move = 1 1.3441e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28953 | 0.28953 | 0.28953 | 0.0 | 81.81 Neigh | 0.018521 | 0.018521 | 0.018521 | 0.0 | 5.23 Comm | 0.011551 | 0.011551 | 0.011551 | 0.0 | 3.26 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.11 Other | | 0.03382 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 252735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252735 -410.28713 -410.28713 270.84982 88.215694 -63.491272 787.82505 -410.28713 0 252800 -410.2902 -410.2902 -34.370761 -22.964003 -23.122822 -57.025457 -410.2902 0 252900 -410.29023 -410.29023 2.0921345 1.1768855 3.0704654 2.0290526 -410.29023 0 253000 -410.29023 -410.29023 -0.28568796 -0.093316689 -0.44689049 -0.31685669 -410.29023 0 253100 -410.29023 -410.29023 0.070134982 0.091227629 0.078233449 0.040943869 -410.29023 0 253200 -410.29023 -410.29023 -7.9673708e-05 -0.0034534809 0.0053129182 -0.0020984584 -410.29023 0 253300 -410.29023 -410.29023 7.2219698e-08 -1.6726984e-06 9.5422725e-07 9.3513022e-07 -410.29023 0 253400 -410.29023 -410.29023 -1.5905093e-08 -7.4191928e-08 -1.1705902e-08 3.8182551e-08 -410.29023 0 253500 -410.29023 -410.29023 -1.1082867e-09 -6.3630172e-11 -1.3684559e-09 -1.892774e-09 -410.29023 0 253520 -410.29023 -410.29023 -4.2457479e-09 -5.4972876e-09 -7.3729193e-09 1.3296312e-10 -410.29023 0 Loop time of 0.689994 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 = -410.287127446 -410.290229339 -410.290229339 Force two-norm initial, final = 0.71857 8.29028e-12 Force max component initial, final = 0.67399 6.30933e-12 Final line search alpha, max atom move = 1 6.30933e-12 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5699 | 0.5699 | 0.5699 | 0.0 | 82.59 Neigh | 0.029485 | 0.029485 | 0.029485 | 0.0 | 4.27 Comm | 0.022406 | 0.022406 | 0.022406 | 0.0 | 3.25 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00076747 | 0.00076747 | 0.00076747 | 0.0 | 0.11 Other | | 0.06727 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 253520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253520 -410.20765 -410.20765 320.73658 -1.0032985 -24.763082 987.97613 -410.20765 0 253600 -410.21234 -410.21234 -10.548802 27.83111 -52.355233 -7.1222823 -410.21234 0 253700 -410.21238 -410.21238 -2.7653998 -1.8979996 -6.0669299 -0.33126989 -410.21238 0 253800 -410.21238 -410.21238 -1.211667 0.23113245 -0.98687199 -2.8792616 -410.21238 0 253900 -410.21238 -410.21238 -0.0021762421 -0.0058481215 0.00072715134 -0.0014077561 -410.21238 0 254000 -410.21238 -410.21238 0.00020988979 0.00026789665 0.00062531012 -0.0002635374 -410.21238 0 254100 -410.21238 -410.21238 9.178241e-07 3.885959e-07 -2.8795547e-07 2.6528319e-06 -410.21238 0 254200 -410.21238 -410.21238 9.9706598e-09 6.4310927e-08 -8.0936719e-09 -2.6305275e-08 -410.21238 0 254275 -410.21238 -410.21238 5.6206177e-10 7.5005678e-10 -6.8729413e-09 7.8090698e-09 -410.21238 0 Loop time of 0.638621 on 1 procs for 755 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.207646572 -410.212381049 -410.212381049 Force two-norm initial, final = 0.894234 1.23014e-11 Force max component initial, final = 0.845396 6.68087e-12 Final line search alpha, max atom move = 1 6.68087e-12 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53067 | 0.53067 | 0.53067 | 0.0 | 83.10 Neigh | 0.024632 | 0.024632 | 0.024632 | 0.0 | 3.86 Comm | 0.020411 | 0.020411 | 0.020411 | 0.0 | 3.20 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 0.11 Other | | 0.06206 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 Neighbor list builds = 57 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 254275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254275 -410.11914 -410.11914 338.00346 -88.491479 -2.8739244 1105.3758 -410.11914 0 254300 -410.12458 -410.12458 58.261657 73.586916 58.329496 42.868558 -410.12458 0 254400 -410.1249 -410.1249 1.9406949 1.1941099 2.069403 2.558572 -410.1249 0 254500 -410.12491 -410.12491 1.4858363 1.4245461 0.62381114 2.4091515 -410.12491 0 254600 -410.12491 -410.12491 0.44196015 0.98448788 0.049401671 0.2919909 -410.12491 0 254645 -410.12491 -410.12491 -0.0034827181 -0.0036531852 0.0040572158 -0.010852185 -410.12491 0 Loop time of 0.342806 on 1 procs for 370 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 = -410.119143562 -410.124908227 -410.124908227 Force two-norm initial, final = 1.00313 4.38161e-05 Force max component initial, final = 0.946084 9.91631e-06 Final line search alpha, max atom move = 1 9.91631e-06 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27564 | 0.27564 | 0.27564 | 0.0 | 80.41 Neigh | 0.022654 | 0.022654 | 0.022654 | 0.0 | 6.61 Comm | 0.01125 | 0.01125 | 0.01125 | 0.0 | 3.28 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.02 Modify | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.12 Other | | 0.03278 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 254645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254645 -410.02794 -410.02794 333.81471 -159.07939 3.9934109 1156.5301 -410.02794 0 254700 -410.03396 -410.03396 -33.779824 -1.1334102 -29.72279 -70.483272 -410.03396 0 254800 -410.03404 -410.03404 0.24548173 -0.20272506 -0.5857274 1.5248976 -410.03404 0 254900 -410.03404 -410.03404 0.37729839 0.91625516 0.10269778 0.11294224 -410.03404 0 255000 -410.03404 -410.03404 0.099177125 0.28099917 -0.05782736 0.074359564 -410.03404 0 255100 -410.03404 -410.03404 -0.00041531863 0.0027572378 -0.0016034279 -0.0023997659 -410.03404 0 255200 -410.03404 -410.03404 -0.00017529919 -7.9053432e-05 -0.0001706988 -0.00027614533 -410.03404 0 255209 -410.03404 -410.03404 1.5152655e-05 2.2611368e-06 0.00018826718 -0.00014507035 -410.03404 0 Loop time of 0.519011 on 1 procs for 564 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.027944137 -410.034044225 -410.034044225 Force two-norm initial, final = 1.05417 2.77376e-07 Force max component initial, final = 0.990125 1.61217e-07 Final line search alpha, max atom move = 1 1.61217e-07 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42385 | 0.42385 | 0.42385 | 0.0 | 81.67 Neigh | 0.026574 | 0.026574 | 0.026574 | 0.0 | 5.12 Comm | 0.016877 | 0.016877 | 0.016877 | 0.0 | 3.25 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.03 Modify | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.12 Other | | 0.05096 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 Neighbor list builds = 63 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 255209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255209 -409.93931 -409.93931 324.56952 -192.64262 7.6261035 1158.7251 -409.93931 0 255300 -409.94518 -409.94518 44.37945 39.029165 67.809726 26.29946 -409.94518 0 255400 -409.9452 -409.9452 -0.65354777 -0.31705577 -1.2149125 -0.428675 -409.9452 0 255500 -409.9452 -409.9452 -0.56410071 -1.1063711 -0.28562456 -0.30030646 -409.9452 0 255600 -409.9452 -409.9452 -0.043796743 -0.67243197 0.47196872 0.069073028 -409.9452 0 255700 -409.9452 -409.9452 -0.0010848067 0.006714799 -0.0061629526 -0.0038062666 -409.9452 0 255800 -409.9452 -409.9452 -0.015637839 -0.009797151 -0.02370207 -0.013414297 -409.9452 0 255900 -409.9452 -409.9452 -2.1915623e-05 -0.00025394173 0.00018604664 2.1482239e-06 -409.9452 0 256000 -409.9452 -409.9452 -2.6436372e-09 -6.8098422e-08 8.7289472e-08 -2.7121962e-08 -409.9452 0 256100 -409.9452 -409.9452 1.3559384e-08 1.7105462e-08 9.182605e-09 1.4390084e-08 -409.9452 0 256120 -409.9452 -409.9452 4.5642843e-09 9.6067019e-09 3.4247089e-09 6.6144204e-10 -409.9452 0 Loop time of 0.777804 on 1 procs for 911 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 = -409.939312491 -409.945197436 -409.945197436 Force two-norm initial, final = 1.05788 9.53698e-12 Force max component initial, final = 0.992269 8.2308e-12 Final line search alpha, max atom move = 1 8.2308e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64957 | 0.64957 | 0.64957 | 0.0 | 83.51 Neigh | 0.025774 | 0.025774 | 0.025774 | 0.0 | 3.31 Comm | 0.025083 | 0.025083 | 0.025083 | 0.0 | 3.22 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00088239 | 0.00088239 | 0.00088239 | 0.0 | 0.11 Other | | 0.07633 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 256120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256120 -409.85769 -409.85769 316.88225 -182.25979 16.492549 1116.414 -409.85769 0 256200 -409.86294 -409.86294 -9.0808693 -6.4299734 -4.9715141 -15.84112 -409.86294 0 256300 -409.86296 -409.86296 -0.90919364 -1.5070516 -1.0220375 -0.19849182 -409.86296 0 256400 -409.86296 -409.86296 -1.9176339 -0.93865019 -4.2663122 -0.54793937 -409.86296 0 256500 -409.86296 -409.86296 -0.44009887 0.038547813 -0.11765324 -1.2411912 -409.86296 0 256600 -409.86296 -409.86296 -0.099844908 0.031645631 0.13496749 -0.46614784 -409.86296 0 256700 -409.86296 -409.86296 -0.03675869 -0.039658818 -0.074191479 0.0035742266 -409.86296 0 256800 -409.86296 -409.86296 -0.038126691 -0.016139171 -0.025692147 -0.072548756 -409.86296 0 256900 -409.86296 -409.86296 -3.8734396e-05 -3.1221047e-05 -2.0918162e-05 -6.406398e-05 -409.86296 0 256939 -409.86296 -409.86296 -1.3945382e-06 9.6592346e-06 6.5447262e-06 -2.0387575e-05 -409.86296 0 Loop time of 0.718373 on 1 procs for 819 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.857694892 -409.862958547 -409.862958547 Force two-norm initial, final = 1.01636 2.53277e-08 Force max component initial, final = 0.956296 1.74607e-08 Final line search alpha, max atom move = 1 1.74607e-08 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6019 | 0.6019 | 0.6019 | 0.0 | 83.79 Neigh | 0.020618 | 0.020618 | 0.020618 | 0.0 | 2.87 Comm | 0.022936 | 0.022936 | 0.022936 | 0.0 | 3.19 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 0.11 Other | | 0.07195 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 49 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256939 -409.78648 -409.78648 301.45586 -146.89054 24.663557 1026.5946 -409.78648 0 257000 -409.79075 -409.79075 1.3327849 -25.230695 -9.6762715 38.905321 -409.79075 0 257100 -409.7908 -409.7908 0.56347646 0.45056399 0.40065927 0.83920611 -409.7908 0 257200 -409.7908 -409.7908 0.7147403 0.93929121 0.40939319 0.7955365 -409.7908 0 257300 -409.7908 -409.7908 0.0097526548 -0.28202649 0.33047838 -0.019193926 -409.7908 0 257400 -409.7908 -409.7908 -0.024143683 -0.034102819 0.0051856768 -0.043513908 -409.7908 0 257446 -409.7908 -409.7908 -0.012930687 -0.042707792 0.045151465 -0.041235735 -409.7908 0 Loop time of 0.47082 on 1 procs for 507 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 = -409.786477145 -409.790804362 -409.790804362 Force two-norm initial, final = 0.930242 8.21534e-05 Force max component initial, final = 0.879604 3.86963e-05 Final line search alpha, max atom move = 1 3.86963e-05 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37823 | 0.37823 | 0.37823 | 0.0 | 80.33 Neigh | 0.030214 | 0.030214 | 0.030214 | 0.0 | 6.42 Comm | 0.015801 | 0.015801 | 0.015801 | 0.0 | 3.36 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.11 Other | | 0.04595 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 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 : 257446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257446 -409.72731 -409.72731 267.0338 -111.22444 21.687488 890.63836 -409.72731 0 257500 -409.73045 -409.73045 -8.0113271 -14.216898 4.2647639 -14.081848 -409.73045 0 257600 -409.73052 -409.73052 -0.62971849 -0.849427 -0.71962626 -0.32010221 -409.73052 0 257700 -409.73052 -409.73052 -0.54897596 0.32488638 -1.0467365 -0.92507773 -409.73052 0 257800 -409.73052 -409.73052 -0.037438901 -0.035757402 -0.03772082 -0.038838482 -409.73052 0 257900 -409.73052 -409.73052 -6.8225811e-05 -8.8970097e-05 -4.0137718e-05 -7.5569617e-05 -409.73052 0 258000 -409.73052 -409.73052 3.0606817e-08 3.4160505e-08 3.0774599e-08 2.6885347e-08 -409.73052 0 258089 -409.73052 -409.73052 -7.9496233e-09 8.6721423e-09 -1.2686795e-09 -3.1252333e-08 -409.73052 0 Loop time of 0.567237 on 1 procs for 643 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.72731349 -409.730517425 -409.730517425 Force two-norm initial, final = 0.804216 2.82022e-11 Force max component initial, final = 0.763323 2.67821e-11 Final line search alpha, max atom move = 1 2.67821e-11 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46849 | 0.46849 | 0.46849 | 0.0 | 82.59 Neigh | 0.022943 | 0.022943 | 0.022943 | 0.0 | 4.04 Comm | 0.018259 | 0.018259 | 0.018259 | 0.0 | 3.22 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 0.11 Other | | 0.05678 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 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 : 258089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258089 -409.6801 -409.6801 216.16388 -84.31912 7.8456617 724.96511 -409.6801 0 258100 -409.68184 -409.68184 34.556941 8.4274971 37.027966 58.21536 -409.68184 0 258200 -409.68221 -409.68221 -0.68699796 -10.096361 0.0019701348 8.0333973 -409.68221 0 258300 -409.68221 -409.68221 0.27297495 -0.33618515 2.7715013 -1.6163913 -409.68221 0 258400 -409.68221 -409.68221 0.051796347 0.59191904 -0.34009402 -0.096435987 -409.68221 0 258500 -409.68221 -409.68221 0.046086291 0.088542635 0.049500248 0.00021599118 -409.68221 0 258600 -409.68221 -409.68221 3.025572e-05 4.3664853e-05 -0.0002567937 0.000303896 -409.68221 0 258700 -409.68221 -409.68221 5.8964309e-06 2.275923e-05 9.4664936e-06 -1.4536431e-05 -409.68221 0 258800 -409.68221 -409.68221 5.2045824e-06 -8.4635619e-06 1.8413518e-05 5.6637905e-06 -409.68221 0 258882 -409.68221 -409.68221 1.1431233e-08 1.0535478e-08 9.1353491e-09 1.4622872e-08 -409.68221 0 Loop time of 0.705497 on 1 procs for 793 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.680102638 -409.682209034 -409.682209034 Force two-norm initial, final = 0.653347 2.30388e-11 Force max component initial, final = 0.621485 1.25346e-11 Final line search alpha, max atom move = 1 1.25346e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58001 | 0.58001 | 0.58001 | 0.0 | 82.21 Neigh | 0.03112 | 0.03112 | 0.03112 | 0.0 | 4.41 Comm | 0.023245 | 0.023245 | 0.023245 | 0.0 | 3.29 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00079656 | 0.00079656 | 0.00079656 | 0.0 | 0.11 Other | | 0.07017 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 258882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258882 -409.64421 -409.64421 163.66103 -54.414163 -4.6598632 550.05712 -409.64421 0 258900 -409.64526 -409.64526 -11.732529 -42.148376 -50.799116 57.749904 -409.64526 0 259000 -409.64541 -409.64541 1.5826523 1.3901979 1.7323411 1.6254179 -409.64541 0 259100 -409.64541 -409.64541 -0.46614037 -0.56226909 -0.13128931 -0.70486271 -409.64541 0 259200 -409.64541 -409.64541 -0.023759091 -0.0090318052 0.035738265 -0.097983734 -409.64541 0 259300 -409.64541 -409.64541 0.00017826859 -0.00060727061 0.0016645841 -0.00052250777 -409.64541 0 259400 -409.64541 -409.64541 4.564704e-05 5.2900454e-05 3.9367326e-05 4.467334e-05 -409.64541 0 259500 -409.64541 -409.64541 -3.2785194e-10 -5.9970074e-10 1.3532105e-09 -1.7370656e-09 -409.64541 0 259515 -409.64541 -409.64541 -7.6130448e-11 -6.369049e-10 -5.0200218e-09 5.4285353e-09 -409.64541 0 Loop time of 0.551716 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 = -409.644205356 -409.645414402 -409.645414402 Force two-norm initial, final = 0.494582 1.2633e-11 Force max component initial, final = 0.471638 4.65434e-12 Final line search alpha, max atom move = 1 4.65434e-12 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45934 | 0.45934 | 0.45934 | 0.0 | 83.26 Neigh | 0.018449 | 0.018449 | 0.018449 | 0.0 | 3.34 Comm | 0.017741 | 0.017741 | 0.017741 | 0.0 | 3.22 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.03 Modify | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 0.12 Other | | 0.05536 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 259515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259515 -409.61971 -409.61971 113.65967 -23.468893 -9.0617457 373.50964 -409.61971 0 259600 -409.62026 -409.62026 -7.2142873 -4.5388123 -14.789524 -2.3145256 -409.62026 0 259700 -409.62026 -409.62026 -0.80076082 -2.0270088 0.57429699 -0.9495706 -409.62026 0 259800 -409.62026 -409.62026 -0.26823071 0.42485344 -0.4317625 -0.79778306 -409.62026 0 259900 -409.62026 -409.62026 -0.011012909 -0.1014089 0.061167538 0.007202636 -409.62026 0 259906 -409.62026 -409.62026 -0.00029814041 -0.0076902845 0.0037714697 0.0030243936 -409.62026 0 Loop time of 0.346092 on 1 procs for 391 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 = -409.619706812 -409.620264315 -409.620264315 Force two-norm initial, final = 0.334829 2.48192e-05 Force max component initial, final = 0.320309 6.59575e-06 Final line search alpha, max atom move = 1 6.59575e-06 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28501 | 0.28501 | 0.28501 | 0.0 | 82.35 Neigh | 0.014893 | 0.014893 | 0.014893 | 0.0 | 4.30 Comm | 0.011089 | 0.011089 | 0.011089 | 0.0 | 3.20 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00045753 | 0.00045753 | 0.00045753 | 0.0 | 0.13 Other | | 0.03457 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 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 : 259906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259906 -409.6075 -409.6075 62.501904 -0.33925498 -8.2818347 196.1268 -409.6075 0 260000 -409.60765 -409.60765 -0.22986821 -0.22368258 -0.79460786 0.32868581 -409.60765 0 260100 -409.60765 -409.60765 0.3388432 0.29456768 0.36155998 0.36040194 -409.60765 0 260200 -409.60765 -409.60765 0.012453143 -0.27955758 0.13791103 0.17900598 -409.60765 0 260300 -409.60765 -409.60765 -0.065962172 -0.17291928 -0.059345936 0.034378699 -409.60765 0 260400 -409.60765 -409.60765 -0.00047034025 -0.0010115853 -0.00085943225 0.00045999681 -409.60765 0 260500 -409.60765 -409.60765 -3.0204001e-06 -5.6306568e-06 -1.8809938e-06 -1.5495496e-06 -409.60765 0 260600 -409.60765 -409.60765 -6.2905588e-08 3.3772616e-07 -7.8180919e-07 2.5536627e-07 -409.60765 0 260700 -409.60765 -409.60765 3.078292e-09 3.6228098e-09 2.1951358e-09 3.4169304e-09 -409.60765 0 260706 -409.60765 -409.60765 9.6052355e-09 2.9554186e-08 2.7258992e-09 -3.4643785e-09 -409.60765 0 Loop time of 0.699541 on 1 procs for 800 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.607500129 -409.607654538 -409.607654538 Force two-norm initial, final = 0.175417 2.72301e-11 Force max component initial, final = 0.16821 2.53489e-11 Final line search alpha, max atom move = 1 2.53489e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58885 | 0.58885 | 0.58885 | 0.0 | 84.18 Neigh | 0.016394 | 0.016394 | 0.016394 | 0.0 | 2.34 Comm | 0.022217 | 0.022217 | 0.022217 | 0.0 | 3.18 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.00080562 | 0.00080562 | 0.00080562 | 0.0 | 0.12 Other | | 0.07112 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 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 : 260706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260706 -409.60839 -409.60839 10.800274 18.155138 -6.1117905 20.357474 -409.60839 0 260800 -409.6084 -409.6084 -0.72442371 -0.1923343 -1.3827064 -0.59823039 -409.6084 0 260900 -409.6084 -409.6084 -1.0031038 -1.6080487 -0.17991863 -1.2213441 -409.6084 0 261000 -409.6084 -409.6084 -0.34234846 -0.19634646 -0.45675117 -0.37394775 -409.6084 0 261100 -409.6084 -409.6084 -1.2044553 -0.91180675 -1.2297097 -1.4718495 -409.6084 0 261200 -409.6084 -409.6084 0.05551409 0.095337897 0.083364733 -0.012160359 -409.6084 0 261300 -409.6084 -409.6084 0.015357909 0.025465713 0.0087684003 0.011839613 -409.6084 0 261379 -409.6084 -409.6084 0.0061640113 0.0075493926 -0.016215989 0.02715863 -409.6084 0 Loop time of 0.574566 on 1 procs for 673 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.608393183 -409.608403342 -409.608403342 Force two-norm initial, final = 0.027192 2.83606e-05 Force max component initial, final = 0.0174608 2.32942e-05 Final line search alpha, max atom move = 1 2.32942e-05 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49367 | 0.49367 | 0.49367 | 0.0 | 85.92 Neigh | 0.0023563 | 0.0023563 | 0.0023563 | 0.0 | 0.41 Comm | 0.017776 | 0.017776 | 0.017776 | 0.0 | 3.09 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.12 Other | | 0.05993 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 261379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261379 -409.62212 -409.62212 -41.345013 31.875717 -3.2500281 -152.66073 -409.62212 0 261400 -409.62224 -409.62224 -1.6244309 -1.1210484 -8.4606878 4.7084436 -409.62224 0 261500 -409.62224 -409.62224 1.2095573 2.6394725 -0.747772 1.7369713 -409.62224 0 261600 -409.62224 -409.62224 -1.2833954 -2.5056781 -0.79857965 -0.54592848 -409.62224 0 261700 -409.62224 -409.62224 -0.032739745 0.22782458 -0.34303909 0.016995276 -409.62224 0 261800 -409.62224 -409.62224 0.014790103 0.028000247 -0.0058058793 0.022175941 -409.62224 0 261809 -409.62224 -409.62224 -0.00071689795 -0.00049780625 -0.0009238759 -0.00072901168 -409.62224 0 Loop time of 0.357717 on 1 procs for 430 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.622120589 -409.622244985 -409.622244985 Force two-norm initial, final = 0.1416 8.64652e-06 Force max component initial, final = 0.130939 1.82238e-06 Final line search alpha, max atom move = 1 1.82238e-06 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30182 | 0.30182 | 0.30182 | 0.0 | 84.37 Neigh | 0.0074005 | 0.0074005 | 0.0074005 | 0.0 | 2.07 Comm | 0.011263 | 0.011263 | 0.011263 | 0.0 | 3.15 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.03 Modify | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.11 Other | | 0.03671 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15593 ave 15593 max 15593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15593 Ave neighs/atom = 134.422 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 : 261809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261809 -409.64746 -409.64746 -93.767114 44.309064 -0.61162806 -324.99878 -409.64746 0 261900 -409.64794 -409.64794 7.2307762 19.123949 8.633321 -6.0649419 -409.64794 0 262000 -409.64794 -409.64794 -0.49360084 -0.52307759 -0.31745734 -0.6402676 -409.64794 0 262100 -409.64794 -409.64794 -0.068974199 -0.05293399 -0.066388465 -0.087600142 -409.64794 0 262200 -409.64794 -409.64794 -0.00043131811 -0.000735462 -0.0024397467 0.0018812544 -409.64794 0 262300 -409.64794 -409.64794 7.1517564e-06 -2.8734402e-05 7.4921577e-06 4.2697514e-05 -409.64794 0 262374 -409.64794 -409.64794 2.1006539e-08 1.0405299e-07 -2.8297143e-08 -1.2736228e-08 -409.64794 0 Loop time of 0.491913 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 = -409.647455386 -409.647944282 -409.647944282 Force two-norm initial, final = 0.295244 3.64634e-10 Force max component initial, final = 0.278745 8.9233e-11 Final line search alpha, max atom move = 1 8.9233e-11 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40195 | 0.40195 | 0.40195 | 0.0 | 81.71 Neigh | 0.024134 | 0.024134 | 0.024134 | 0.0 | 4.91 Comm | 0.016395 | 0.016395 | 0.016395 | 0.0 | 3.33 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00055385 | 0.00055385 | 0.00055385 | 0.0 | 0.11 Other | | 0.04878 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 262374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262374 -409.6834 -409.6834 -146.92588 62.897209 -2.5999808 -501.07487 -409.6834 0 262400 -409.68444 -409.68444 8.4613579 11.96607 8.1558378 5.2621661 -409.68444 0 262500 -409.6845 -409.6845 -2.2926227 2.2052468 -3.6451611 -5.4379537 -409.6845 0 262600 -409.68451 -409.68451 1.9655427 -1.7470453 4.6929511 2.9507221 -409.68451 0 262700 -409.68451 -409.68451 0.15400974 0.17861842 0.10811907 0.17529173 -409.68451 0 262800 -409.68451 -409.68451 -0.00028633084 0.011510642 -0.011720078 -0.0006495565 -409.68451 0 262900 -409.68451 -409.68451 1.2602614e-05 9.3187393e-05 -7.0857583e-05 1.5478033e-05 -409.68451 0 262937 -409.68451 -409.68451 -1.0098253e-07 -4.0464173e-07 -4.0491452e-07 5.0660866e-07 -409.68451 0 Loop time of 0.525948 on 1 procs for 563 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.683399531 -409.684509149 -409.684509149 Force two-norm initial, final = 0.452723 7.78072e-10 Force max component initial, final = 0.429723 4.34494e-10 Final line search alpha, max atom move = 1 4.34494e-10 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42539 | 0.42539 | 0.42539 | 0.0 | 80.88 Neigh | 0.029312 | 0.029312 | 0.029312 | 0.0 | 5.57 Comm | 0.017504 | 0.017504 | 0.017504 | 0.0 | 3.33 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.03 Modify | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 0.12 Other | | 0.05295 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 262937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262937 -409.73012 -409.73012 -206.47275 78.181045 -13.087536 -684.51175 -409.73012 0 263000 -409.73212 -409.73212 -26.842359 -16.904718 -36.114128 -27.50823 -409.73212 0 263100 -409.73214 -409.73214 0.37715424 0.2752002 0.42858626 0.42767625 -409.73214 0 263200 -409.73214 -409.73214 0.36088903 0.77498724 -0.41386066 0.72154051 -409.73214 0 263300 -409.73214 -409.73214 0.44414742 0.61002811 1.6921623 -0.96974811 -409.73214 0 263400 -409.73214 -409.73214 0.14682593 0.19118516 0.061266447 0.1880262 -409.73214 0 263500 -409.73214 -409.73214 6.9888072e-05 -0.00029770494 -0.00011569751 0.00062306666 -409.73214 0 263600 -409.73214 -409.73214 -2.8232684e-05 -0.00019630309 -1.9188833e-05 0.00013079388 -409.73214 0 263700 -409.73214 -409.73214 2.5176248e-06 -1.0089222e-06 7.3984133e-06 1.1633834e-06 -409.73214 0 263711 -409.73214 -409.73214 -2.590964e-08 -7.1916106e-07 1.7982136e-07 4.6161078e-07 -409.73214 0 Loop time of 0.637901 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 = -409.730119238 -409.732140969 -409.732140969 Force two-norm initial, final = 0.615928 7.51718e-10 Force max component initial, final = 0.586955 6.16493e-10 Final line search alpha, max atom move = 1 6.16493e-10 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53692 | 0.53692 | 0.53692 | 0.0 | 84.17 Neigh | 0.013846 | 0.013846 | 0.013846 | 0.0 | 2.17 Comm | 0.020912 | 0.020912 | 0.020912 | 0.0 | 3.28 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 0.12 Other | | 0.06533 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 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 : 263711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263711 -409.78878 -409.78878 -267.47921 87.491025 -27.248142 -862.6805 -409.78878 0 263800 -409.79194 -409.79194 20.712498 52.201422 10.426585 -0.49051297 -409.79194 0 263900 -409.79197 -409.79197 -2.624156 -1.1205488 -4.661406 -2.0905133 -409.79197 0 264000 -409.79197 -409.79197 -1.1326063 -0.01617695 -1.9367357 -1.4449062 -409.79197 0 264100 -409.79197 -409.79197 -1.1996854 -1.284307 -0.73268741 -1.5820617 -409.79197 0 264200 -409.79197 -409.79197 -0.019367293 -0.038269559 -0.023499707 0.0036673883 -409.79197 0 264300 -409.79197 -409.79197 -0.00011851565 0.00040886066 -0.00081156389 4.7156279e-05 -409.79197 0 264400 -409.79197 -409.79197 -1.5309112e-05 -2.8628122e-07 -7.8700315e-07 -4.4854051e-05 -409.79197 0 264495 -409.79197 -409.79197 4.7615834e-08 -3.437407e-08 6.9705858e-09 1.7025099e-07 -409.79197 0 Loop time of 0.66997 on 1 procs for 784 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 = -409.788777509 -409.79196795 -409.79196795 Force two-norm initial, final = 0.774167 1.51174e-10 Force max component initial, final = 0.739582 1.45972e-10 Final line search alpha, max atom move = 1 1.45972e-10 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54395 | 0.54395 | 0.54395 | 0.0 | 81.19 Neigh | 0.036 | 0.036 | 0.036 | 0.0 | 5.37 Comm | 0.022353 | 0.022353 | 0.022353 | 0.0 | 3.34 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00079441 | 0.00079441 | 0.00079441 | 0.0 | 0.12 Other | | 0.06673 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 264495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264495 -409.86017 -409.86017 -310.41427 106.96716 -32.778318 -1005.4316 -409.86017 0 264500 -409.86317 -409.86317 -153.24036 -361.19632 194.9888 -293.51358 -409.86317 0 264600 -409.86454 -409.86454 -3.5649081 -21.195248 -0.78903072 11.289555 -409.86454 0 264700 -409.86456 -409.86456 -0.38428886 1.5194814 -1.3900678 -1.2822802 -409.86456 0 264800 -409.86456 -409.86456 -1.234427 -0.41320075 -2.8517242 -0.43835603 -409.86456 0 264900 -409.86456 -409.86456 0.055499434 0.013268921 0.02205925 0.13117013 -409.86456 0 265000 -409.86456 -409.86456 -0.0010872636 0.0066265944 -0.0079533585 -0.0019350267 -409.86456 0 265100 -409.86456 -409.86456 -5.3597239e-05 -2.9770642e-05 -6.9461263e-05 -6.1559812e-05 -409.86456 0 265200 -409.86456 -409.86456 -4.4343046e-07 -4.3542149e-07 -4.6720101e-07 -4.2766887e-07 -409.86456 0 265252 -409.86456 -409.86456 4.0494702e-08 1.1623334e-07 1.3460979e-07 -1.2935902e-07 -409.86456 0 Loop time of 0.690718 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 = -409.860173701 -409.864560518 -409.864560518 Force two-norm initial, final = 0.902663 2.4982e-10 Force max component initial, final = 0.861738 1.15338e-10 Final line search alpha, max atom move = 1 1.15338e-10 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55935 | 0.55935 | 0.55935 | 0.0 | 80.98 Neigh | 0.037625 | 0.037625 | 0.037625 | 0.0 | 5.45 Comm | 0.02305 | 0.02305 | 0.02305 | 0.0 | 3.34 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.03 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.12 Other | | 0.0697 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 265252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265252 -409.94323 -409.94323 -327.92833 134.74726 -26.421606 -1092.1107 -409.94323 0 265300 -409.94842 -409.94842 -7.5074401 -32.579952 25.394013 -15.336381 -409.94842 0 265400 -409.94857 -409.94857 2.0120882 -0.097294802 2.089432 4.0441276 -409.94857 0 265500 -409.94857 -409.94857 0.19837705 -0.06276226 0.67879921 -0.020905808 -409.94857 0 265600 -409.94857 -409.94857 -0.061476967 -0.036022452 -0.09096414 -0.057444309 -409.94857 0 265700 -409.94857 -409.94857 -0.00015988645 -0.00014952677 0.00040061593 -0.00073074851 -409.94857 0 265762 -409.94857 -409.94857 -0.00021606449 -0.00022663723 -0.00021260357 -0.00020895266 -409.94857 0 Loop time of 0.442082 on 1 procs for 510 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 = -409.94323354 -409.948572706 -409.948572706 Force two-norm initial, final = 0.983475 3.2119e-07 Force max component initial, final = 0.935747 1.94091e-07 Final line search alpha, max atom move = 1 1.94091e-07 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35622 | 0.35622 | 0.35622 | 0.0 | 80.58 Neigh | 0.026833 | 0.026833 | 0.026833 | 0.0 | 6.07 Comm | 0.014864 | 0.014864 | 0.014864 | 0.0 | 3.36 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.12 Other | | 0.04355 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 265762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265762 -410.03478 -410.03478 -331.59043 147.48123 -17.604113 -1124.6484 -410.03478 0 265800 -410.04035 -410.04035 -56.983893 -47.628452 -35.108723 -88.214505 -410.04035 0 265900 -410.04069 -410.04069 -3.1085085 4.5962926 -7.037865 -6.883953 -410.04069 0 266000 -410.0407 -410.0407 0.37944609 0.22019122 0.51351185 0.40463519 -410.0407 0 266100 -410.0407 -410.0407 0.087568424 0.14309641 0.079764114 0.039844749 -410.0407 0 266200 -410.0407 -410.0407 -8.6280912e-05 -0.0002026033 -6.3111428e-05 6.871989e-06 -410.0407 0 266300 -410.0407 -410.0407 -2.2853299e-05 -3.7959173e-05 -2.28285e-05 -7.7722233e-06 -410.0407 0 266400 -410.0407 -410.0407 -1.6820025e-09 1.2473411e-08 2.7379512e-09 -2.025737e-08 -410.0407 0 266492 -410.0407 -410.0407 -5.2267217e-09 -3.9676342e-09 -8.9022653e-09 -2.8102654e-09 -410.0407 0 Loop time of 0.663974 on 1 procs for 730 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.034775963 -410.040697595 -410.040697595 Force two-norm initial, final = 1.01605 1.25814e-11 Force max component initial, final = 0.963328 7.62316e-12 Final line search alpha, max atom move = 1 7.62316e-12 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51943 | 0.51943 | 0.51943 | 0.0 | 78.23 Neigh | 0.056645 | 0.056645 | 0.056645 | 0.0 | 8.53 Comm | 0.022923 | 0.022923 | 0.022923 | 0.0 | 3.45 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.11 Other | | 0.06409 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 136 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266492 -410.13023 -410.13023 -334.32727 123.50507 -14.52998 -1111.9569 -410.13023 0 266500 -410.13464 -410.13464 100.13381 262.21437 -34.020674 72.207729 -410.13464 0 266600 -410.1363 -410.1363 -16.015158 11.355419 -57.570696 -1.8301958 -410.1363 0 266700 -410.13631 -410.13631 -1.9833734 -1.733968 -3.1190589 -1.0970933 -410.13631 0 266800 -410.13631 -410.13631 -0.91323488 -1.8134911 0.46340147 -1.389615 -410.13631 0 266900 -410.13631 -410.13631 0.079633289 0.25375331 -0.54025238 0.52539894 -410.13631 0 267000 -410.13631 -410.13631 -0.00011967799 0.0034425628 -0.0044978041 0.00069620738 -410.13631 0 267100 -410.13631 -410.13631 -0.00040722202 -0.00029996985 -0.00029707429 -0.00062462193 -410.13631 0 267200 -410.13631 -410.13631 -1.0680932e-07 1.1629711e-05 -6.3137688e-06 -5.6363697e-06 -410.13631 0 267300 -410.13631 -410.13631 1.7279981e-07 2.0720894e-07 1.1929296e-07 1.9189753e-07 -410.13631 0 267319 -410.13631 -410.13631 -8.3550133e-09 -7.7940089e-09 -9.8290094e-09 -7.4420215e-09 -410.13631 0 Loop time of 0.718726 on 1 procs for 827 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.130234867 -410.136314325 -410.136314325 Force two-norm initial, final = 1.00511 1.60139e-11 Force max component initial, final = 0.952168 8.41425e-12 Final line search alpha, max atom move = 1 8.41425e-12 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58827 | 0.58827 | 0.58827 | 0.0 | 81.85 Neigh | 0.033687 | 0.033687 | 0.033687 | 0.0 | 4.69 Comm | 0.023703 | 0.023703 | 0.023703 | 0.0 | 3.30 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.03 Modify | 0.00083733 | 0.00083733 | 0.00083733 | 0.0 | 0.12 Other | | 0.07202 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 267319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267319 -410.22407 -410.22407 -331.23653 69.382465 -11.180172 -1051.9119 -410.22407 0 267400 -410.22968 -410.22968 -58.105282 -64.734648 -96.07037 -13.510827 -410.22968 0 267500 -410.22975 -410.22975 0.48860375 -1.3979367 2.3106282 0.55311979 -410.22975 0 267600 -410.22975 -410.22975 1.4819381 1.1313522 0.61249814 2.701964 -410.22975 0 267700 -410.22975 -410.22975 0.11112248 0.59643074 -0.23621223 -0.026851071 -410.22975 0 267800 -410.22975 -410.22975 0.13824478 0.091988974 0.10269234 0.22005303 -410.22975 0 267900 -410.22975 -410.22975 0.015258202 -0.0072928515 0.01239405 0.040673407 -410.22975 0 268000 -410.22975 -410.22975 0.014023323 0.027444448 -0.0057105012 0.020336022 -410.22975 0 268100 -410.22975 -410.22975 7.2469413e-05 8.4679438e-05 0.00011115222 2.1576576e-05 -410.22975 0 268178 -410.22975 -410.22975 1.7526009e-08 4.2071311e-08 1.6304893e-09 8.8762284e-09 -410.22975 0 Loop time of 0.756477 on 1 procs for 859 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.224071679 -410.229751894 -410.229751894 Force two-norm initial, final = 0.949592 3.86463e-11 Force max component initial, final = 0.900487 3.59972e-11 Final line search alpha, max atom move = 1 3.59972e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61481 | 0.61481 | 0.61481 | 0.0 | 81.27 Neigh | 0.039409 | 0.039409 | 0.039409 | 0.0 | 5.21 Comm | 0.025246 | 0.025246 | 0.025246 | 0.0 | 3.34 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00089145 | 0.00089145 | 0.00089145 | 0.0 | 0.12 Other | | 0.07598 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 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 : 268178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268178 -410.30961 -410.30961 -307.69626 3.5454307 5.4763633 -932.11058 -410.30961 0 268200 -410.31375 -410.31375 -17.672312 -5.0808234 16.110418 -64.046529 -410.31375 0 268300 -410.31421 -410.31421 -1.4314204 -1.6941891 -3.6166262 1.0165542 -410.31421 0 268400 -410.31421 -410.31421 -0.26175896 0.021175928 -0.61725065 -0.18920217 -410.31421 0 268500 -410.31421 -410.31421 -0.046979471 -0.2500459 0.11942329 -0.010315801 -410.31421 0 268600 -410.31421 -410.31421 -5.0192094e-05 -0.00048098289 0.00067592335 -0.00034551674 -410.31421 0 268700 -410.31421 -410.31421 -3.2511089e-05 -6.1191779e-05 -8.691876e-06 -2.7649613e-05 -410.31421 0 268800 -410.31421 -410.31421 -2.5467294e-07 -5.7739717e-07 1.7152388e-07 -3.5814553e-07 -410.31421 0 268806 -410.31421 -410.31421 -1.9353299e-07 -3.6026739e-07 -2.3716831e-07 1.6836731e-08 -410.31421 0 Loop time of 0.565165 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 = -410.309612076 -410.31421269 -410.31421269 Force two-norm initial, final = 0.841082 3.76525e-10 Force max component initial, final = 0.797707 3.08188e-10 Final line search alpha, max atom move = 1 3.08188e-10 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46452 | 0.46452 | 0.46452 | 0.0 | 82.19 Neigh | 0.023488 | 0.023488 | 0.023488 | 0.0 | 4.16 Comm | 0.0188 | 0.0188 | 0.0188 | 0.0 | 3.33 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.03 Modify | 0.00065279 | 0.00065279 | 0.00065279 | 0.0 | 0.12 Other | | 0.05755 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15637 ave 15637 max 15637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15637 Ave neighs/atom = 134.802 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 : 268806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268806 -410.37929 -410.37929 -254.21608 -64.898425 41.561334 -739.31115 -410.37929 0 268900 -410.38225 -410.38225 5.1291626 5.3360452 5.3010339 4.7504088 -410.38225 0 269000 -410.38225 -410.38225 -3.8775718 -5.8802312 -4.6659094 -1.0865748 -410.38225 0 269100 -410.38225 -410.38225 -2.274245 -3.0452748 -3.1787172 -0.59874307 -410.38225 0 269200 -410.38226 -410.38226 2.8053661 6.6668711 1.9011611 -0.15193382 -410.38226 0 269300 -410.38226 -410.38226 0.1248955 -0.10832295 0.19054618 0.29246328 -410.38226 0 269400 -410.38226 -410.38226 0.10133611 0.31660222 0.090566676 -0.10316057 -410.38226 0 269500 -410.38226 -410.38226 0.01977039 -0.016880755 0.043366961 0.032824964 -410.38226 0 269600 -410.38226 -410.38226 0.00018376395 0.00024495388 0.00023936119 6.6976776e-05 -410.38226 0 269700 -410.38226 -410.38226 2.5010228e-08 7.4700345e-08 8.0402048e-08 -8.007171e-08 -410.38226 0 269774 -410.38226 -410.38226 1.7707255e-08 5.0309147e-08 3.0549341e-08 -2.7736724e-08 -410.38226 0 Loop time of 0.821406 on 1 procs for 968 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.379294364 -410.382255299 -410.382255299 Force two-norm initial, final = 0.67124 5.64664e-11 Force max component initial, final = 0.632546 4.30311e-11 Final line search alpha, max atom move = 1 4.30311e-11 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6846 | 0.6846 | 0.6846 | 0.0 | 83.35 Neigh | 0.02529 | 0.02529 | 0.02529 | 0.0 | 3.08 Comm | 0.026529 | 0.026529 | 0.026529 | 0.0 | 3.23 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00097084 | 0.00097084 | 0.00097084 | 0.0 | 0.12 Other | | 0.08385 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 Neighbor list builds = 67 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 : 269774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269774 -410.42608 -410.42608 -171.37072 -133.0049 93.895167 -475.00244 -410.42608 0 269800 -410.42727 -410.42727 1.1777337 8.2619732 -9.9287045 5.1999324 -410.42727 0 269900 -410.42735 -410.42735 0.49020689 -0.1190245 4.243306 -2.6536608 -410.42735 0 270000 -410.42735 -410.42735 1.757089 1.5685565 3.655112 0.047598455 -410.42735 0 270100 -410.42735 -410.42735 0.54120691 1.0254829 0.61784882 -0.01971098 -410.42735 0 270200 -410.42735 -410.42735 0.012859083 0.026208967 -0.10419997 0.11656825 -410.42735 0 270300 -410.42735 -410.42735 0.0011837481 0.002313575 -0.0017686731 0.0030063425 -410.42735 0 270400 -410.42735 -410.42735 0.0035561641 0.0031070891 0.0049332432 0.0026281599 -410.42735 0 270500 -410.42735 -410.42735 1.1723068e-06 6.1044934e-05 6.7119961e-05 -0.00012464797 -410.42735 0 270600 -410.42735 -410.42735 -2.0815942e-08 -4.0930422e-08 -1.4396683e-08 -7.120722e-09 -410.42735 0 270661 -410.42735 -410.42735 2.7476364e-09 -3.1409965e-09 1.8253304e-09 9.5585753e-09 -410.42735 0 Loop time of 0.767849 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 = -410.426078511 -410.427353374 -410.427353374 Force two-norm initial, final = 0.452438 1.07753e-11 Force max component initial, final = 0.406324 8.17732e-12 Final line search alpha, max atom move = 1 8.17732e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6408 | 0.6408 | 0.6408 | 0.0 | 83.45 Neigh | 0.022281 | 0.022281 | 0.022281 | 0.0 | 2.90 Comm | 0.024752 | 0.024752 | 0.024752 | 0.0 | 3.22 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.03 Modify | 0.00097704 | 0.00097704 | 0.00097704 | 0.0 | 0.13 Other | | 0.07884 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 270661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270661 -410.44577 -410.44577 -72.29565 -197.41298 151.92344 -171.39741 -410.44577 0 270700 -410.44599 -410.44599 2.3714526 -0.13616952 10.878293 -3.627766 -410.44599 0 270800 -410.44599 -410.44599 -4.6327215 -2.9142911 -6.7386132 -4.2452602 -410.44599 0 270900 -410.446 -410.446 0.3786902 -1.3440431 2.3548386 0.12527508 -410.446 0 271000 -410.446 -410.446 -1.906813 -2.0461603 -2.4479008 -1.2263778 -410.446 0 271100 -410.446 -410.446 -0.79883544 -0.83302841 -0.2894815 -1.2739964 -410.446 0 271200 -410.446 -410.446 -0.17331584 -0.17301983 -0.1466015 -0.20032621 -410.446 0 271300 -410.446 -410.446 -0.092779635 -0.10327209 -0.072635678 -0.10243114 -410.446 0 271400 -410.446 -410.446 -0.0059784952 -0.0016851498 -0.0027240484 -0.013526287 -410.446 0 271500 -410.446 -410.446 -0.0040611429 -0.0044715376 -0.0039946827 -0.0037172083 -410.446 0 271600 -410.446 -410.446 -6.5806276e-07 -1.0393276e-06 -1.4675983e-06 5.3273758e-07 -410.446 0 271676 -410.446 -410.446 -4.6018827e-08 -1.2030772e-06 2.2800883e-07 8.3701188e-07 -410.446 0 Loop time of 0.835668 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 = -410.44576694 -410.445996669 -410.445996669 Force two-norm initial, final = 0.265345 1.27155e-09 Force max component initial, final = 0.168847 1.02906e-09 Final line search alpha, max atom move = 1 1.02906e-09 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71058 | 0.71058 | 0.71058 | 0.0 | 85.03 Neigh | 0.010875 | 0.010875 | 0.010875 | 0.0 | 1.30 Comm | 0.026591 | 0.026591 | 0.026591 | 0.0 | 3.18 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.02 Modify | 0.0010033 | 0.0010033 | 0.0010033 | 0.0 | 0.12 Other | | 0.08641 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271676 -410.4388 -410.4388 21.646643 -254.35909 202.37344 116.92557 -410.4388 0 271700 -410.43892 -410.43892 -33.272637 -24.874277 -37.647747 -37.295886 -410.43892 0 271800 -410.43892 -410.43892 1.3482361 -0.74191065 3.6022301 1.1843888 -410.43892 0 271900 -410.43892 -410.43892 1.0453196 2.48208 0.73616593 -0.082287178 -410.43892 0 272000 -410.43892 -410.43892 0.4770755 0.1106977 0.32791586 0.99261292 -410.43892 0 272100 -410.43892 -410.43892 -0.48083542 -0.87739064 0.028604497 -0.59372012 -410.43892 0 272200 -410.43892 -410.43892 0.045224198 0.044700849 0.040257971 0.050713775 -410.43892 0 272300 -410.43892 -410.43892 -0.00077866682 -0.00033027824 -0.001508533 -0.0004971892 -410.43892 0 272400 -410.43892 -410.43892 8.6827356e-05 8.6553781e-05 8.618406e-05 8.7744227e-05 -410.43892 0 272500 -410.43892 -410.43892 1.5334549e-08 7.7945249e-08 -7.5218242e-08 4.327664e-08 -410.43892 0 272600 -410.43892 -410.43892 1.7036649e-08 -1.6647283e-09 2.1506019e-08 3.1268657e-08 -410.43892 0 272643 -410.43892 -410.43892 -3.2817189e-09 -3.5910812e-09 -1.8366378e-09 -4.4174376e-09 -410.43892 0 Loop time of 0.822647 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 = -410.438796671 -410.438924604 -410.438924604 Force two-norm initial, final = 0.297852 7.51398e-12 Force max component initial, final = 0.217541 3.77784e-12 Final line search alpha, max atom move = 1 3.77784e-12 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7 | 0.7 | 0.7 | 0.0 | 85.09 Neigh | 0.0091102 | 0.0091102 | 0.0091102 | 0.0 | 1.11 Comm | 0.026213 | 0.026213 | 0.026213 | 0.0 | 3.19 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.02 Modify | 0.00097466 | 0.00097466 | 0.00097466 | 0.0 | 0.12 Other | | 0.08614 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 272643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272643 -410.40988 -410.40988 92.473345 -299.94373 234.98801 342.37576 -410.40988 0 272700 -410.41053 -410.41053 7.2595417 2.0417356 7.6036616 12.133228 -410.41053 0 272800 -410.41054 -410.41054 2.1027611 1.1121414 4.3973122 0.79882963 -410.41054 0 272900 -410.41054 -410.41054 -0.88246787 0.0021961906 -3.9718158 1.322216 -410.41054 0 273000 -410.41054 -410.41054 -0.00022828285 -0.0075708892 0.011400246 -0.0045142051 -410.41054 0 273100 -410.41054 -410.41054 -0.00016373763 5.4347753e-07 -3.3738568e-05 -0.00045801781 -410.41054 0 273192 -410.41054 -410.41054 -2.6460208e-06 -2.0826239e-06 -3.5931576e-06 -2.2622808e-06 -410.41054 0 Loop time of 0.460225 on 1 procs for 549 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.40988091 -410.410540128 -410.410540128 Force two-norm initial, final = 0.449839 4.06573e-09 Force max component initial, final = 0.292822 3.07275e-09 Final line search alpha, max atom move = 1 3.07275e-09 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38304 | 0.38304 | 0.38304 | 0.0 | 83.23 Neigh | 0.014281 | 0.014281 | 0.014281 | 0.0 | 3.10 Comm | 0.015174 | 0.015174 | 0.015174 | 0.0 | 3.30 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.02 Modify | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.11 Other | | 0.04712 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 273192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273192 -410.36562 -410.36562 146.10723 24.48544 -51.210598 465.04686 -410.36562 0 273200 -410.36649 -410.36649 184.26522 325.86995 63.698486 163.22724 -410.36649 0 273300 -410.36675 -410.36675 -0.68340029 0.63429528 -5.2158658 2.5313697 -410.36675 0 273400 -410.36675 -410.36675 0.44431537 -1.8103331 -0.2420113 3.3852905 -410.36675 0 273500 -410.36675 -410.36675 -0.3164795 0.61223861 -0.13998762 -1.4216895 -410.36675 0 273600 -410.36675 -410.36675 0.12309009 0.25801555 0.18878579 -0.077531063 -410.36675 0 273700 -410.36675 -410.36675 0.0050649307 0.0049762732 0.0072516624 0.0029668567 -410.36675 0 273800 -410.36675 -410.36675 0.0010962247 0.00055924292 0.0010118392 0.0017175919 -410.36675 0 273900 -410.36675 -410.36675 7.1601691e-07 2.5313926e-05 -4.9838239e-05 2.6672364e-05 -410.36675 0 274000 -410.36675 -410.36675 -1.0497545e-08 -2.1040007e-09 -1.8710402e-08 -1.0678231e-08 -410.36675 0 274065 -410.36675 -410.36675 1.9168456e-08 3.7398894e-08 7.8228149e-09 1.2283659e-08 -410.36675 0 Loop time of 0.736821 on 1 procs for 873 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.36562195 -410.366750862 -410.366750862 Force two-norm initial, final = 0.425016 3.51741e-11 Force max component initial, final = 0.397765 3.19924e-11 Final line search alpha, max atom move = 1 3.19924e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61961 | 0.61961 | 0.61961 | 0.0 | 84.09 Neigh | 0.01653 | 0.01653 | 0.01653 | 0.0 | 2.24 Comm | 0.023806 | 0.023806 | 0.023806 | 0.0 | 3.23 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00086355 | 0.00086355 | 0.00086355 | 0.0 | 0.12 Other | | 0.07584 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 274065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274065 -410.31543 -410.31543 153.31165 -312.98377 208.55154 564.36719 -410.31543 0 274100 -410.31701 -410.31701 46.661108 19.407793 86.432344 34.143186 -410.31701 0 274200 -410.31709 -410.31709 1.9742772 3.7855093 3.4947593 -1.3574369 -410.31709 0 274300 -410.31709 -410.31709 0.46959772 0.90254363 0.69295488 -0.18670535 -410.31709 0 274400 -410.31709 -410.31709 0.2811512 -0.00062269905 0.18989604 0.65418027 -410.31709 0 274500 -410.31709 -410.31709 0.00079895849 -0.0026586254 -0.00014653836 0.0052020392 -410.31709 0 274600 -410.31709 -410.31709 0.00046074885 9.5384368e-05 0.00068177846 0.00060508371 -410.31709 0 274700 -410.31709 -410.31709 1.1191448e-06 -5.372388e-07 -9.0104158e-07 4.7957147e-06 -410.31709 0 274772 -410.31709 -410.31709 3.0557624e-10 2.90061e-09 4.6325277e-09 -6.616409e-09 -410.31709 0 Loop time of 0.602993 on 1 procs for 707 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.315426527 -410.317086941 -410.317086941 Force two-norm initial, final = 0.604766 1.53267e-11 Force max component initial, final = 0.482767 5.65893e-12 Final line search alpha, max atom move = 1 5.65893e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50571 | 0.50571 | 0.50571 | 0.0 | 83.87 Neigh | 0.015064 | 0.015064 | 0.015064 | 0.0 | 2.50 Comm | 0.019648 | 0.019648 | 0.019648 | 0.0 | 3.26 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.03 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.12 Other | | 0.06167 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 274772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274772 -410.25903 -410.25903 178.45443 -303.7784 205.44772 633.69396 -410.25903 0 274800 -410.26095 -410.26095 4.057205 17.47246 -1.9230156 -3.3778296 -410.26095 0 274900 -410.26104 -410.26104 0.60789769 1.4599426 1.7852556 -1.4215051 -410.26104 0 275000 -410.26105 -410.26105 0.66125755 1.6792223 -0.26107453 0.56562487 -410.26105 0 275100 -410.26105 -410.26105 0.25351526 -0.1378477 0.38279462 0.51559885 -410.26105 0 275200 -410.26105 -410.26105 0.0035635378 0.062957187 -0.014425033 -0.03784154 -410.26105 0 275300 -410.26105 -410.26105 0.00012611234 3.2605493e-05 0.00017650105 0.00016923049 -410.26105 0 275400 -410.26105 -410.26105 5.1757693e-05 4.6513454e-05 6.76493e-05 4.1110324e-05 -410.26105 0 275500 -410.26105 -410.26105 3.2832653e-06 3.4483183e-06 4.1378437e-06 2.263634e-06 -410.26105 0 275566 -410.26105 -410.26105 -4.451529e-08 -9.1504107e-08 -4.2705741e-08 6.6397677e-10 -410.26105 0 Loop time of 0.670319 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 = -410.259031051 -410.261045452 -410.261045452 Force two-norm initial, final = 0.654569 8.66177e-11 Force max component initial, final = 0.54213 7.83139e-11 Final line search alpha, max atom move = 1 7.83139e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55121 | 0.55121 | 0.55121 | 0.0 | 82.23 Neigh | 0.02903 | 0.02903 | 0.02903 | 0.0 | 4.33 Comm | 0.022203 | 0.022203 | 0.022203 | 0.0 | 3.31 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.03 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.11 Other | | 0.0669 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 Neighbor list builds = 59 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 : 275566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275566 -410.20272 -410.20272 197.79367 -252.08707 190.96253 654.50556 -410.20272 0 275600 -410.20467 -410.20467 -24.888273 -27.452935 -14.231739 -32.980145 -410.20467 0 275700 -410.20476 -410.20476 -2.3029853 -3.7644984 -3.7771658 0.63270837 -410.20476 0 275800 -410.20476 -410.20476 2.3763879 2.5817796 2.7314859 1.8158983 -410.20476 0 275900 -410.20476 -410.20476 -0.22099996 -0.90764877 0.44947095 -0.20482207 -410.20476 0 276000 -410.20476 -410.20476 0.12344985 0.6020782 0.0015289034 -0.23325757 -410.20476 0 276100 -410.20476 -410.20476 0.0027148789 0.005198928 0.0030361228 -9.0414283e-05 -410.20476 0 276158 -410.20476 -410.20476 8.4097003e-05 0.00013318819 4.6580212e-05 7.2522613e-05 -410.20476 0 Loop time of 0.52741 on 1 procs for 592 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.202723115 -410.204758841 -410.204758841 Force two-norm initial, final = 0.650585 1.43875e-07 Force max component initial, final = 0.560008 1.14e-07 Final line search alpha, max atom move = 1 1.14e-07 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42725 | 0.42725 | 0.42725 | 0.0 | 81.01 Neigh | 0.029105 | 0.029105 | 0.029105 | 0.0 | 5.52 Comm | 0.018006 | 0.018006 | 0.018006 | 0.0 | 3.41 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.03 Modify | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.11 Other | | 0.05232 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 Neighbor list builds = 67 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 276158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276158 -410.15145 -410.15145 212.6543 -161.27061 168.36505 630.86845 -410.15145 0 276200 -410.15317 -410.15317 -84.985799 -61.197916 -103.15149 -90.607988 -410.15317 0 276300 -410.15324 -410.15324 -0.018546318 -0.024291468 -0.12403597 0.092688484 -410.15324 0 276400 -410.15324 -410.15324 -0.37281149 -0.44147787 -0.37488064 -0.30207598 -410.15324 0 276500 -410.15324 -410.15324 -0.044078844 -0.019051888 -0.014209484 -0.098975161 -410.15324 0 276600 -410.15324 -410.15324 7.8205702e-06 7.7120705e-05 -0.00013248323 7.8824231e-05 -410.15324 0 276700 -410.15324 -410.15324 -1.275113e-05 -1.4173377e-05 -1.4189611e-05 -9.8904032e-06 -410.15324 0 276800 -410.15324 -410.15324 -3.2106092e-08 -1.3109553e-07 -1.5492184e-07 1.896991e-07 -410.15324 0 276856 -410.15324 -410.15324 5.0150873e-08 3.8279053e-08 5.4195247e-08 5.7978321e-08 -410.15324 0 Loop time of 0.606171 on 1 procs for 698 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 = -410.151451572 -410.153235988 -410.153235988 Force two-norm initial, final = 0.602221 7.59148e-11 Force max component initial, final = 0.539864 4.96101e-11 Final line search alpha, max atom move = 1 4.96101e-11 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5047 | 0.5047 | 0.5047 | 0.0 | 83.26 Neigh | 0.019027 | 0.019027 | 0.019027 | 0.0 | 3.14 Comm | 0.019747 | 0.019747 | 0.019747 | 0.0 | 3.26 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.12 Other | | 0.06184 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 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 : 276856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276856 -410.10874 -410.10874 213.71079 -61.053216 139.41105 562.77454 -410.10874 0 276900 -410.11004 -410.11004 23.644256 19.421708 34.903653 16.607405 -410.11004 0 277000 -410.11009 -410.11009 -0.051264265 1.0074621 -1.688457 0.52720216 -410.11009 0 277100 -410.11009 -410.11009 -0.28845488 0.0057622607 -0.7649434 -0.10618349 -410.11009 0 277200 -410.11009 -410.11009 -0.10051778 -0.083641384 -0.13111923 -0.08679274 -410.11009 0 277300 -410.11009 -410.11009 0.0061386734 0.010714537 0.0088852287 -0.0011837452 -410.11009 0 277400 -410.11009 -410.11009 4.6923588e-06 3.2630105e-06 9.3302434e-06 1.4838223e-06 -410.11009 0 277500 -410.11009 -410.11009 -1.4796343e-06 -1.3961696e-06 -5.3654257e-07 -2.5061906e-06 -410.11009 0 277581 -410.11009 -410.11009 5.5492802e-09 -4.7664139e-09 7.2530564e-09 1.4161198e-08 -410.11009 0 Loop time of 0.618336 on 1 procs for 725 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.108739991 -410.11008739 -410.11008739 Force two-norm initial, final = 0.521603 2.17718e-11 Force max component initial, final = 0.481671 1.21197e-11 Final line search alpha, max atom move = 1 1.21197e-11 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51548 | 0.51548 | 0.51548 | 0.0 | 83.37 Neigh | 0.020349 | 0.020349 | 0.020349 | 0.0 | 3.29 Comm | 0.019961 | 0.019961 | 0.019961 | 0.0 | 3.23 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00067949 | 0.00067949 | 0.00067949 | 0.0 | 0.11 Other | | 0.06174 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15645 ave 15645 max 15645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15645 Ave neighs/atom = 134.871 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 : 277581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277581 -410.07673 -410.07673 190.66642 11.547776 105.56453 454.88695 -410.07673 0 277600 -410.07748 -410.07748 98.264262 23.569546 176.86869 94.354554 -410.07748 0 277700 -410.07756 -410.07756 -2.2051735 1.9127833 -6.0592564 -2.4690473 -410.07756 0 277800 -410.07756 -410.07756 0.29591407 1.3881171 -0.9861578 0.48578288 -410.07756 0 277900 -410.07756 -410.07756 -0.0048576536 -0.49808407 0.50056031 -0.017049198 -410.07756 0 278000 -410.07756 -410.07756 0.0051271797 0.020946657 -0.0012490649 -0.0043160533 -410.07756 0 278100 -410.07756 -410.07756 0.00072754272 0.00092587196 0.00042812403 0.00082863217 -410.07756 0 278171 -410.07756 -410.07756 -5.41959e-05 0.00015915427 -0.00035864689 3.6904914e-05 -410.07756 0 Loop time of 0.526382 on 1 procs for 590 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 = -410.076725323 -410.077560018 -410.077560018 Force two-norm initial, final = 0.416691 3.39203e-07 Force max component initial, final = 0.389396 3.0706e-07 Final line search alpha, max atom move = 1 3.0706e-07 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4334 | 0.4334 | 0.4334 | 0.0 | 82.34 Neigh | 0.021573 | 0.021573 | 0.021573 | 0.0 | 4.10 Comm | 0.017222 | 0.017222 | 0.017222 | 0.0 | 3.27 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.02 Modify | 0.00063133 | 0.00063133 | 0.00063133 | 0.0 | 0.12 Other | | 0.05343 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15653 ave 15653 max 15653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15653 Ave neighs/atom = 134.94 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 : 278171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278171 -410.05641 -410.05641 139.78004 34.09599 67.384173 317.85995 -410.05641 0 278200 -410.05676 -410.05676 -44.748222 -27.619289 -56.152888 -50.472489 -410.05676 0 278300 -410.05678 -410.05678 -0.60594524 -0.12316404 -2.0273811 0.33270942 -410.05678 0 278400 -410.05678 -410.05678 -0.32336265 -0.86086546 -0.018939363 -0.090283122 -410.05678 0 278500 -410.05678 -410.05678 -0.22911473 -0.20995414 -0.28508719 -0.19230286 -410.05678 0 278597 -410.05678 -410.05678 -0.052677752 -0.026128374 -0.1041863 -0.027718581 -410.05678 0 Loop time of 0.36932 on 1 procs for 426 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.056405573 -410.056778254 -410.056778254 Force two-norm initial, final = 0.289693 0.000110971 Force max component initial, final = 0.272138 8.92109e-05 Final line search alpha, max atom move = 1 8.92109e-05 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30384 | 0.30384 | 0.30384 | 0.0 | 82.27 Neigh | 0.016752 | 0.016752 | 0.016752 | 0.0 | 4.54 Comm | 0.011954 | 0.011954 | 0.011954 | 0.0 | 3.24 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.13 Other | | 0.03623 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 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 : 278597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278597 -410.04805 -410.04805 74.308445 27.769568 27.647191 167.50858 -410.04805 0 278600 -410.04806 -410.04806 99.383437 73.693905 82.27343 142.18298 -410.04806 0 278700 -410.04813 -410.04813 0.72856964 0.41996352 1.819131 -0.053385606 -410.04813 0 278800 -410.04813 -410.04813 0.37151644 0.19655165 0.028516496 0.88948117 -410.04813 0 278900 -410.04813 -410.04813 0.92221975 0.22565227 0.66209765 1.8789093 -410.04813 0 279000 -410.04813 -410.04813 -0.19420119 -0.18725687 -0.18683468 -0.20851202 -410.04813 0 279100 -410.04813 -410.04813 -6.423758e-05 0.00073947597 0.0025497581 -0.0034819468 -410.04813 0 279200 -410.04813 -410.04813 -9.4791011e-05 0.002451245 -0.00033780199 -0.002397816 -410.04813 0 279300 -410.04813 -410.04813 -0.00018489785 -0.00022163511 -0.00011087669 -0.00022218174 -410.04813 0 279400 -410.04813 -410.04813 2.6077906e-08 -1.3997684e-08 2.7556377e-08 6.4675024e-08 -410.04813 0 279433 -410.04813 -410.04813 1.036356e-08 2.6449004e-08 1.508513e-09 3.1331634e-09 -410.04813 0 Loop time of 0.712186 on 1 procs for 836 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.048047649 -410.048130462 -410.048130462 Force two-norm initial, final = 0.150688 2.31822e-11 Force max component initial, final = 0.143429 2.26481e-11 Final line search alpha, max atom move = 1 2.26481e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60681 | 0.60681 | 0.60681 | 0.0 | 85.20 Neigh | 0.0093994 | 0.0093994 | 0.0093994 | 0.0 | 1.32 Comm | 0.022018 | 0.022018 | 0.022018 | 0.0 | 3.09 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.03 Modify | 0.00089169 | 0.00089169 | 0.00089169 | 0.0 | 0.13 Other | | 0.07289 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 279433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279433 -410.05154 -410.05154 6.4658323 16.270396 -10.517253 13.644353 -410.05154 0 279500 -410.05157 -410.05157 0.54690928 0.085592359 1.4069918 0.14814364 -410.05157 0 279600 -410.05157 -410.05157 0.3146325 0.17530846 0.4833839 0.28520513 -410.05157 0 279700 -410.05157 -410.05157 5.254106e-05 4.7830318e-05 4.7465966e-05 6.2326896e-05 -410.05157 0 279800 -410.05157 -410.05157 -1.8631e-07 -1.5247163e-06 5.4735081e-07 4.1843547e-07 -410.05157 0 279867 -410.05157 -410.05157 5.2937411e-09 5.4356968e-09 3.8537058e-09 6.5918207e-09 -410.05157 0 Loop time of 0.357138 on 1 procs for 434 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.051544383 -410.051565562 -410.051565562 Force two-norm initial, final = 0.030108 8.83326e-12 Force max component initial, final = 0.0139323 5.64453e-12 Final line search alpha, max atom move = 1 5.64453e-12 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30655 | 0.30655 | 0.30655 | 0.0 | 85.84 Neigh | 0.0028515 | 0.0028515 | 0.0028515 | 0.0 | 0.80 Comm | 0.010946 | 0.010946 | 0.010946 | 0.0 | 3.06 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.13 Other | | 0.03626 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 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 : 279867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279867 -410.06656 -410.06656 -62.998452 0.60363315 -47.326771 -142.27222 -410.06656 0 279900 -410.06674 -410.06674 -18.450903 -14.775678 -28.858267 -11.718765 -410.06674 0 280000 -410.06675 -410.06675 -0.090472772 -0.014334683 -0.0045230924 -0.25256054 -410.06675 0 280100 -410.06675 -410.06675 -0.57721991 -0.36161346 -0.7440274 -0.62601887 -410.06675 0 280200 -410.06675 -410.06675 -0.14675796 -0.1214328 -0.16409518 -0.1547459 -410.06675 0 280300 -410.06675 -410.06675 -0.0065363976 -0.0068999225 -0.0061238557 -0.0065854145 -410.06675 0 280400 -410.06675 -410.06675 -1.7089251e-06 -2.9960417e-06 -9.8611372e-07 -1.1446198e-06 -410.06675 0 280500 -410.06675 -410.06675 -3.5231544e-08 -3.0874741e-08 -2.61044e-08 -4.8715492e-08 -410.06675 0 280525 -410.06675 -410.06675 4.1794328e-10 9.3025783e-10 -9.9392927e-10 1.3175013e-09 -410.06675 0 Loop time of 0.580053 on 1 procs for 658 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.066555294 -410.066751076 -410.066751076 Force two-norm initial, final = 0.142989 3.47556e-12 Force max component initial, final = 0.121828 1.12817e-12 Final line search alpha, max atom move = 1 1.12817e-12 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49244 | 0.49244 | 0.49244 | 0.0 | 84.90 Neigh | 0.0083072 | 0.0083072 | 0.0083072 | 0.0 | 1.43 Comm | 0.018376 | 0.018376 | 0.018376 | 0.0 | 3.17 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.03 Modify | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 0.12 Other | | 0.06008 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 280525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280525 -410.09254 -410.09254 -121.7311 7.5577908 -80.985932 -291.76515 -410.09254 0 280600 -410.09311 -410.09311 1.2168141 3.8889437 2.138424 -2.3769254 -410.09311 0 280700 -410.09311 -410.09311 0.19234071 1.0917242 0.3276244 -0.84232649 -410.09311 0 280800 -410.09311 -410.09311 1.0277493 1.2682557 0.8015056 1.0134866 -410.09311 0 280900 -410.09311 -410.09311 0.26308027 0.31668182 0.19429124 0.27826775 -410.09311 0 281000 -410.09311 -410.09311 0.011996575 0.013050138 0.01158668 0.011352908 -410.09311 0 281100 -410.09311 -410.09311 -0.00042944259 -0.00038385303 -0.00055510692 -0.00034936782 -410.09311 0 281200 -410.09311 -410.09311 1.8277065e-05 -5.4854922e-05 7.3658861e-05 3.6027257e-05 -410.09311 0 281300 -410.09311 -410.09311 -1.1796354e-08 3.5528908e-08 -3.8065431e-09 -6.7111428e-08 -410.09311 0 281321 -410.09311 -410.09311 2.311723e-08 5.4733255e-09 5.9085913e-08 4.7924513e-09 -410.09311 0 Loop time of 0.688591 on 1 procs for 796 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.092538969 -410.093111886 -410.093111886 Force two-norm initial, final = 0.278721 5.22776e-11 Force max component initial, final = 0.249825 5.05876e-11 Final line search alpha, max atom move = 1 5.05876e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58075 | 0.58075 | 0.58075 | 0.0 | 84.34 Neigh | 0.015728 | 0.015728 | 0.015728 | 0.0 | 2.28 Comm | 0.021776 | 0.021776 | 0.021776 | 0.0 | 3.16 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.12 Other | | 0.06939 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 281321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281321 -410.12864 -410.12864 -157.48613 59.027875 -109.98703 -421.49924 -410.12864 0 281400 -410.12969 -410.12969 -8.8385992 -9.9368568 -19.755681 3.1767405 -410.12969 0 281500 -410.12969 -410.12969 2.5040637 0.71814668 5.7104655 1.0835788 -410.12969 0 281600 -410.12969 -410.12969 0.664222 1.0851771 -0.24239466 1.1498835 -410.12969 0 281700 -410.12969 -410.12969 0.0034012878 0.0061222199 0.00043406067 0.0036475829 -410.12969 0 281800 -410.12969 -410.12969 2.2602756e-07 -6.5434066e-06 3.4349791e-06 3.7865102e-06 -410.12969 0 281828 -410.12969 -410.12969 2.4069982e-08 -1.2735636e-07 -5.4867747e-08 2.5443405e-07 -410.12969 0 Loop time of 0.456082 on 1 procs for 507 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.128635524 -410.129693989 -410.129693989 Force two-norm initial, final = 0.399576 1.20771e-09 Force max component initial, final = 0.360872 2.75912e-10 Final line search alpha, max atom move = 1 2.75912e-10 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3705 | 0.3705 | 0.3705 | 0.0 | 81.23 Neigh | 0.025509 | 0.025509 | 0.025509 | 0.0 | 5.59 Comm | 0.015013 | 0.015013 | 0.015013 | 0.0 | 3.29 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 0.12 Other | | 0.04445 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 281828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281828 -410.17329 -410.17329 -174.00815 134.9974 -135.24517 -521.77668 -410.17329 0 281900 -410.1748 -410.1748 -22.441592 -29.522335 -50.687903 12.885462 -410.1748 0 282000 -410.17483 -410.17483 -0.38873408 -0.54861959 -0.36387511 -0.25370754 -410.17483 0 282100 -410.17483 -410.17483 -1.0076319 -0.98487788 0.25725177 -2.2952695 -410.17483 0 282200 -410.17483 -410.17483 -0.038634657 -0.30851981 0.21923421 -0.026618368 -410.17483 0 282300 -410.17483 -410.17483 -0.009854445 -0.016668708 -0.0085294819 -0.0043651453 -410.17483 0 282400 -410.17483 -410.17483 -0.00010185223 -9.3583042e-05 -8.8647177e-05 -0.00012332646 -410.17483 0 282402 -410.17483 -410.17483 -4.3039151e-07 -2.1195909e-06 -2.8787157e-06 3.7071321e-06 -410.17483 0 Loop time of 0.527832 on 1 procs for 574 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 = -410.173290264 -410.174830472 -410.174830472 Force two-norm initial, final = 0.50118 1.15841e-08 Force max component initial, final = 0.446665 3.17375e-09 Final line search alpha, max atom move = 1 3.17375e-09 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41133 | 0.41133 | 0.41133 | 0.0 | 77.93 Neigh | 0.049262 | 0.049262 | 0.049262 | 0.0 | 9.33 Comm | 0.017719 | 0.017719 | 0.017719 | 0.0 | 3.36 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.11 Other | | 0.04884 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 282402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282402 -410.2239 -410.2239 -179.48537 204.16387 -157.31971 -585.30028 -410.2239 0 282500 -410.22577 -410.22577 -3.2899211 15.276623 2.3433851 -27.489771 -410.22577 0 282600 -410.2258 -410.2258 -1.1231954 -2.265861 -0.86174735 -0.24197775 -410.2258 0 282700 -410.2258 -410.2258 -0.019390123 -0.03062418 -0.018408993 -0.0091371966 -410.2258 0 282800 -410.2258 -410.2258 -0.0057095442 -0.0046156351 -0.0049768424 -0.0075361552 -410.2258 0 282836 -410.2258 -410.2258 -2.7456744e-05 -6.9204929e-05 -7.0537305e-05 5.7372001e-05 -410.2258 0 Loop time of 0.425026 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 = -410.223901481 -410.225799591 -410.225799591 Force two-norm initial, final = 0.573681 1.2492e-07 Force max component initial, final = 0.500967 6.03682e-08 Final line search alpha, max atom move = 1 6.03682e-08 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3326 | 0.3326 | 0.3326 | 0.0 | 78.25 Neigh | 0.037089 | 0.037089 | 0.037089 | 0.0 | 8.73 Comm | 0.014523 | 0.014523 | 0.014523 | 0.0 | 3.42 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00046062 | 0.00046062 | 0.00046062 | 0.0 | 0.11 Other | | 0.04027 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 Neighbor list builds = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 282836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282836 -410.2765 -410.2765 -177.40979 246.67911 -175.66443 -603.24406 -410.2765 0 282900 -410.27847 -410.27847 -0.13026246 19.948988 17.443985 -37.783761 -410.27847 0 283000 -410.27849 -410.27849 0.44373102 -0.2450662 2.7023735 -1.1261142 -410.27849 0 283100 -410.27849 -410.27849 -0.039544426 -0.0029582916 0.013325396 -0.12900038 -410.27849 0 283200 -410.27849 -410.27849 0.12646012 0.18888841 0.086576977 0.10391499 -410.27849 0 283300 -410.27849 -410.27849 3.634901e-07 2.1657615e-06 1.1259908e-06 -2.201282e-06 -410.27849 0 283400 -410.27849 -410.27849 -2.1591121e-07 -2.1439791e-07 -2.2291935e-07 -2.1041638e-07 -410.27849 0 283436 -410.27849 -410.27849 9.4848532e-11 1.6350008e-09 1.5798961e-09 -2.9303513e-09 -410.27849 0 Loop time of 0.536417 on 1 procs for 600 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.276498516 -410.278494662 -410.278494662 Force two-norm initial, final = 0.603008 6.23242e-12 Force max component initial, final = 0.516242 2.5081e-12 Final line search alpha, max atom move = 1 2.5081e-12 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44597 | 0.44597 | 0.44597 | 0.0 | 83.14 Neigh | 0.018435 | 0.018435 | 0.018435 | 0.0 | 3.44 Comm | 0.017125 | 0.017125 | 0.017125 | 0.0 | 3.19 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 0.13 Other | | 0.05409 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 283436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283436 -410.32558 -410.32558 -159.38753 266.65817 -186.74099 -558.07977 -410.32558 0 283500 -410.32724 -410.32724 25.763463 17.673723 41.071646 18.545018 -410.32724 0 283600 -410.32728 -410.32728 1.1105551 1.1966168 1.2001188 0.93492971 -410.32728 0 283700 -410.32728 -410.32728 -0.1539694 -0.20983651 -0.15957279 -0.092498893 -410.32728 0 283800 -410.32728 -410.32728 0.022633938 -0.32997256 -0.083064684 0.48093906 -410.32728 0 283900 -410.32728 -410.32728 0.0011325209 0.0013644416 0.00083394353 0.0011991775 -410.32728 0 284000 -410.32728 -410.32728 1.9516912e-07 -1.8694505e-06 1.4952112e-06 9.5974666e-07 -410.32728 0 284100 -410.32728 -410.32728 -1.0188284e-08 -2.2754081e-08 -4.6193294e-09 -3.1914422e-09 -410.32728 0 284120 -410.32728 -410.32728 8.8736854e-10 2.7784788e-09 2.4856074e-09 -2.6019805e-09 -410.32728 0 Loop time of 0.591809 on 1 procs for 684 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.325582893 -410.32728231 -410.32728231 Force two-norm initial, final = 0.574774 8.88102e-12 Force max component initial, final = 0.477515 2.37639e-12 Final line search alpha, max atom move = 1 2.37639e-12 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48844 | 0.48844 | 0.48844 | 0.0 | 82.53 Neigh | 0.026131 | 0.026131 | 0.026131 | 0.0 | 4.42 Comm | 0.018933 | 0.018933 | 0.018933 | 0.0 | 3.20 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.11 Other | | 0.05751 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 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 : 284120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284120 -410.36424 -410.36424 -114.68797 270.32828 -183.78223 -430.60997 -410.36424 0 284200 -410.36525 -410.36525 23.989828 28.267118 19.22225 24.480115 -410.36525 0 284300 -410.36526 -410.36526 1.9673503 0.84400716 2.2865194 2.7715244 -410.36526 0 284400 -410.36527 -410.36527 0.67123025 0.18281453 0.71224123 1.118635 -410.36527 0 284500 -410.36527 -410.36527 0.085482204 1.2067276 0.34418924 -1.2944703 -410.36527 0 284600 -410.36527 -410.36527 0.0017258983 -0.0067679861 0.010279812 0.0016658694 -410.36527 0 284700 -410.36527 -410.36527 0.0038034752 -0.00023221378 0.0015084543 0.010134185 -410.36527 0 284800 -410.36527 -410.36527 1.6701802e-05 0.00015737705 -0.00017834568 7.1074036e-05 -410.36527 0 284900 -410.36527 -410.36527 -4.6434923e-09 -7.2622057e-09 -2.2394791e-08 1.572652e-08 -410.36527 0 284997 -410.36527 -410.36527 7.8111248e-09 1.2280568e-08 6.7409227e-09 4.4118836e-09 -410.36527 0 Loop time of 0.756159 on 1 procs for 877 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 = -410.364244439 -410.36526551 -410.36526551 Force two-norm initial, final = 0.477848 1.6192e-11 Force max component initial, final = 0.368394 1.05023e-11 Final line search alpha, max atom move = 1 1.05023e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63754 | 0.63754 | 0.63754 | 0.0 | 84.31 Neigh | 0.017644 | 0.017644 | 0.017644 | 0.0 | 2.33 Comm | 0.023907 | 0.023907 | 0.023907 | 0.0 | 3.16 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00085878 | 0.00085878 | 0.00085878 | 0.0 | 0.11 Other | | 0.07604 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 284997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284997 -410.38494 -410.38494 -40.856992 255.91382 -162.5927 -215.8921 -410.38494 0 285000 -410.385 -410.385 4.94994 -37.686833 121.68547 -69.148818 -410.385 0 285100 -410.38523 -410.38523 -1.8333282 -2.8256404 -1.6095386 -1.0648057 -410.38523 0 285200 -410.38523 -410.38523 -0.72121972 -3.0917172 0.43790195 0.49015606 -410.38523 0 285300 -410.38523 -410.38523 -0.095842932 0.20050564 -0.2991795 -0.18885493 -410.38523 0 285400 -410.38523 -410.38523 0.1126402 -0.28751914 0.81480557 -0.18936584 -410.38523 0 285500 -410.38523 -410.38523 0.061289281 0.039653134 0.13492739 0.009287321 -410.38523 0 285600 -410.38523 -410.38523 0.003036092 -0.00096709748 0.01136732 -0.0012919467 -410.38523 0 285700 -410.38523 -410.38523 3.7361308e-05 -0.00069974632 0.00048482378 0.00032700647 -410.38523 0 285784 -410.38523 -410.38523 1.0602374e-07 1.0994765e-07 1.5059771e-07 5.7525868e-08 -410.38523 0 Loop time of 0.686237 on 1 procs for 787 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.384938933 -410.385232452 -410.385232452 Force two-norm initial, final = 0.32421 1.78973e-10 Force max component initial, final = 0.218916 1.2884e-10 Final line search alpha, max atom move = 1 1.2884e-10 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58279 | 0.58279 | 0.58279 | 0.0 | 84.93 Neigh | 0.011123 | 0.011123 | 0.011123 | 0.0 | 1.62 Comm | 0.021406 | 0.021406 | 0.021406 | 0.0 | 3.12 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.03 Modify | 0.00079393 | 0.00079393 | 0.00079393 | 0.0 | 0.12 Other | | 0.06995 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 285784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285784 -410.38147 -410.38147 52.687009 217.78353 -126.50915 66.786645 -410.38147 0 285800 -410.38155 -410.38155 -0.74378494 -0.077622705 -2.5672952 0.41356308 -410.38155 0 285900 -410.38156 -410.38156 -0.91423657 -1.5914402 -0.83355805 -0.31771142 -410.38156 0 286000 -410.38156 -410.38156 -0.13751467 0.038988553 -0.31776994 -0.13376264 -410.38156 0 286100 -410.38156 -410.38156 -0.024995216 -0.0045894858 -0.019979758 -0.050416406 -410.38156 0 286200 -410.38156 -410.38156 8.636627e-06 0.00043002803 0.0004188848 -0.00082300295 -410.38156 0 286300 -410.38156 -410.38156 2.8528919e-08 2.9801323e-07 4.4051776e-07 -6.5294423e-07 -410.38156 0 286387 -410.38156 -410.38156 2.2600312e-09 2.237878e-08 -1.6473288e-08 8.7460182e-10 -410.38156 0 Loop time of 0.524598 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 = -410.381472495 -410.381560098 -410.381560098 Force two-norm initial, final = 0.225465 2.5499e-11 Force max component initial, final = 0.186292 1.91406e-11 Final line search alpha, max atom move = 1 1.91406e-11 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45111 | 0.45111 | 0.45111 | 0.0 | 85.99 Neigh | 0.0021381 | 0.0021381 | 0.0021381 | 0.0 | 0.41 Comm | 0.01646 | 0.01646 | 0.01646 | 0.0 | 3.14 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00062132 | 0.00062132 | 0.00062132 | 0.0 | 0.12 Other | | 0.05416 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 286387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286387 -410.35141 -410.35141 149.64171 154.98277 -83.528475 377.47082 -410.35141 0 286400 -410.35208 -410.35208 66.985705 -1.0731116 159.15179 42.878433 -410.35208 0 286500 -410.3522 -410.3522 8.3031309 2.4382333 9.923082 12.548078 -410.3522 0 286600 -410.35221 -410.35221 0.21879818 -0.15108022 0.55995995 0.2475148 -410.35221 0 286700 -410.35221 -410.35221 0.076144085 0.13277201 0.034353252 0.061306991 -410.35221 0 286800 -410.35221 -410.35221 0.075913727 0.13000243 -0.020261953 0.1180007 -410.35221 0 286827 -410.35221 -410.35221 -0.0071576908 -0.01166496 -0.010731582 0.00092346894 -410.35221 0 Loop time of 0.402612 on 1 procs for 440 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 = -410.351405084 -410.352206174 -410.352206174 Force two-norm initial, final = 0.374682 4.80509e-05 Force max component initial, final = 0.3229 9.97931e-06 Final line search alpha, max atom move = 1 9.97931e-06 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32314 | 0.32314 | 0.32314 | 0.0 | 80.26 Neigh | 0.027008 | 0.027008 | 0.027008 | 0.0 | 6.71 Comm | 0.013414 | 0.013414 | 0.013414 | 0.0 | 3.33 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.03 Modify | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.11 Other | | 0.03849 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 286827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286827 -410.29717 -410.29717 232.13358 73.315741 -43.231389 666.3164 -410.29717 0 286900 -410.29942 -410.29942 -5.1992978 25.571448 -15.33431 -25.835031 -410.29942 0 287000 -410.29944 -410.29944 5.7696446 4.4403052 9.8343164 3.0343122 -410.29944 0 287100 -410.29944 -410.29944 -0.29469068 -0.83380448 0.64201798 -0.69228555 -410.29944 0 287200 -410.29944 -410.29944 -0.0011452871 -0.0042466725 -0.027222143 0.028032954 -410.29944 0 287300 -410.29944 -410.29944 0.00035651278 0.00029230631 0.0011438943 -0.00036666227 -410.29944 0 287400 -410.29944 -410.29944 1.6652237e-06 -1.7380433e-06 3.2614139e-06 3.4723006e-06 -410.29944 0 287500 -410.29944 -410.29944 -9.8714471e-08 -8.2297053e-08 -7.049434e-08 -1.4335202e-07 -410.29944 0 287516 -410.29944 -410.29944 -1.4153914e-09 4.8116211e-09 6.3934026e-09 -1.5451198e-08 -410.29944 0 Loop time of 0.64306 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 = -410.297166196 -410.299444116 -410.299444116 Force two-norm initial, final = 0.60791 1.64612e-11 Force max component initial, final = 0.570053 1.32173e-11 Final line search alpha, max atom move = 1 1.32173e-11 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52687 | 0.52687 | 0.52687 | 0.0 | 81.93 Neigh | 0.030596 | 0.030596 | 0.030596 | 0.0 | 4.76 Comm | 0.020836 | 0.020836 | 0.020836 | 0.0 | 3.24 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00074148 | 0.00074148 | 0.00074148 | 0.0 | 0.12 Other | | 0.06387 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 287516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287516 -410.22487 -410.22487 285.32636 -18.775019 -13.898629 888.65274 -410.22487 0 287600 -410.22874 -410.22874 -1.9556208 -0.45951224 9.5176781 -14.925028 -410.22874 0 287700 -410.22876 -410.22876 -1.3385145 -0.22053893 0.25336295 -4.0483676 -410.22876 0 287800 -410.22876 -410.22876 -0.7493272 -1.3780172 -0.041132653 -0.82883177 -410.22876 0 287900 -410.22876 -410.22876 -0.0052182105 -0.046040091 -0.004872809 0.035258268 -410.22876 0 288000 -410.22876 -410.22876 -0.0030217936 0.0048526671 0.030052553 -0.043970601 -410.22876 0 288100 -410.22876 -410.22876 -6.0176603e-05 -0.00066270976 -0.00029229858 0.00077447853 -410.22876 0 288200 -410.22876 -410.22876 -1.0432971e-06 5.9017531e-07 4.3373305e-06 -8.0573972e-06 -410.22876 0 288300 -410.22876 -410.22876 7.0990848e-08 3.3234331e-08 1.574433e-08 1.6399388e-07 -410.22876 0 288329 -410.22876 -410.22876 -8.5163335e-09 -7.5694513e-09 -1.7173324e-08 -8.062252e-10 -410.22876 0 Loop time of 0.710323 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 = -410.224873969 -410.228756853 -410.228756853 Force two-norm initial, final = 0.804686 1.64503e-11 Force max component initial, final = 0.760403 1.46983e-11 Final line search alpha, max atom move = 1 1.46983e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59128 | 0.59128 | 0.59128 | 0.0 | 83.24 Neigh | 0.025876 | 0.025876 | 0.025876 | 0.0 | 3.64 Comm | 0.022775 | 0.022775 | 0.022775 | 0.0 | 3.21 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.00083899 | 0.00083899 | 0.00083899 | 0.0 | 0.12 Other | | 0.06939 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 288329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288329 -410.14173 -410.14173 304.80443 -111.21203 0.32822899 1025.2971 -410.14173 0 288400 -410.14672 -410.14672 -5.5068391 1.304988 -5.4702281 -12.355277 -410.14672 0 288500 -410.14674 -410.14674 -2.2421036 -3.9283473 -1.7791951 -1.0187683 -410.14674 0 288600 -410.14675 -410.14675 -1.6014169 -0.15669467 -2.0522769 -2.5952791 -410.14675 0 288700 -410.14675 -410.14675 0.97931203 0.31262393 1.1225515 1.5027606 -410.14675 0 288800 -410.14675 -410.14675 -0.20228087 -0.041066324 -0.096481976 -0.4692943 -410.14675 0 288900 -410.14675 -410.14675 -0.0027090495 0.008057834 -0.00087039861 -0.015314584 -410.14675 0 289000 -410.14675 -410.14675 -0.0060205008 -0.0024252982 -0.010698754 -0.0049374505 -410.14675 0 289100 -410.14675 -410.14675 1.9631577e-07 -2.6359841e-07 -1.0502534e-07 9.5757105e-07 -410.14675 0 289200 -410.14675 -410.14675 1.0835303e-08 2.243994e-08 4.1072145e-09 5.9587553e-09 -410.14675 0 289231 -410.14675 -410.14675 1.6535489e-08 2.2269226e-08 6.2281519e-09 2.1109087e-08 -410.14675 0 Loop time of 0.76145 on 1 procs for 902 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.141734489 -410.146746515 -410.146746515 Force two-norm initial, final = 0.932865 2.68471e-11 Force max component initial, final = 0.877518 1.90681e-11 Final line search alpha, max atom move = 1 1.90681e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64603 | 0.64603 | 0.64603 | 0.0 | 84.84 Neigh | 0.015435 | 0.015435 | 0.015435 | 0.0 | 2.03 Comm | 0.023838 | 0.023838 | 0.023838 | 0.0 | 3.13 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00088549 | 0.00088549 | 0.00088549 | 0.0 | 0.12 Other | | 0.0751 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 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 : 289231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289231 -410.05418 -410.05418 303.9247 -183.83376 4.8065083 1090.8014 -410.05418 0 289300 -410.05962 -410.05962 60.379692 27.533508 70.870939 82.734628 -410.05962 0 289400 -410.05967 -410.05967 -0.20019507 -0.8274376 0.063060912 0.16379147 -410.05967 0 289500 -410.05967 -410.05967 -0.17526505 0.15250814 -0.58833132 -0.089971982 -410.05967 0 289600 -410.05967 -410.05967 -0.3031732 -1.0170099 -0.32163692 0.42912723 -410.05967 0 289700 -410.05967 -410.05967 0.0054092521 0.0035586319 0.0027302414 0.0099388829 -410.05967 0 289800 -410.05967 -410.05967 -7.9601858e-05 -0.00092770831 8.1924164e-05 0.00060697857 -410.05967 0 289900 -410.05967 -410.05967 -7.1333038e-06 -3.402954e-06 -1.1876701e-05 -6.1202565e-06 -410.05967 0 290000 -410.05967 -410.05967 5.1963353e-08 2.9437696e-08 6.0440512e-08 6.6011852e-08 -410.05967 0 290023 -410.05967 -410.05967 6.3399859e-09 -4.8743189e-09 1.8024606e-09 2.2091816e-08 -410.05967 0 Loop time of 0.699673 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 = -410.054175307 -410.059667521 -410.059667521 Force two-norm initial, final = 0.998864 2.06535e-11 Force max component initial, final = 0.933801 1.89081e-11 Final line search alpha, max atom move = 1 1.89081e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58019 | 0.58019 | 0.58019 | 0.0 | 82.92 Neigh | 0.027278 | 0.027278 | 0.027278 | 0.0 | 3.90 Comm | 0.022541 | 0.022541 | 0.022541 | 0.0 | 3.22 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.12 Other | | 0.06867 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 290023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290023 -409.96769 -409.96769 301.74904 -212.78296 11.068237 1106.9618 -409.96769 0 290100 -409.9731 -409.9731 -11.329305 -1.8494761 0.24565349 -32.384094 -409.9731 0 290200 -409.97313 -409.97313 -0.23451784 -3.7477781 -3.0165521 6.0607767 -409.97313 0 290300 -409.97313 -409.97313 0.037494344 0.16160645 0.024033209 -0.073156626 -409.97313 0 290400 -409.97313 -409.97313 -0.020889164 0.038172531 -0.090827655 -0.010012367 -409.97313 0 290500 -409.97313 -409.97313 0.021407271 0.017183791 0.0041663799 0.042871641 -409.97313 0 290600 -409.97313 -409.97313 0.00011136765 0.00012378595 0.00013763105 7.2685959e-05 -409.97313 0 290700 -409.97313 -409.97313 -3.9749521e-06 -4.2345823e-06 -3.642153e-06 -4.048121e-06 -409.97313 0 290780 -409.97313 -409.97313 -5.5977946e-09 4.0409757e-09 -2.3150607e-08 2.3162477e-09 -409.97313 0 Loop time of 0.685362 on 1 procs for 757 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.967687436 -409.973129177 -409.973129177 Force two-norm initial, final = 1.01546 6.9242e-11 Force max component initial, final = 0.947864 2.09111e-11 Final line search alpha, max atom move = 1 2.09111e-11 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56723 | 0.56723 | 0.56723 | 0.0 | 82.76 Neigh | 0.027056 | 0.027056 | 0.027056 | 0.0 | 3.95 Comm | 0.022396 | 0.022396 | 0.022396 | 0.0 | 3.27 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.12 Other | | 0.06772 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 290780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290780 -409.88711 -409.88711 302.86885 -194.28683 22.648484 1080.2449 -409.88711 0 290800 -409.89169 -409.89169 -67.396639 -291.53755 -11.62822 100.97585 -409.89169 0 290900 -409.89209 -409.89209 -4.5550197 -7.3740658 -1.5726468 -4.7183465 -409.89209 0 291000 -409.89209 -409.89209 -2.3439337 -0.033145188 -3.6593552 -3.3393007 -409.89209 0 291100 -409.89209 -409.89209 -0.36193731 -0.24289775 -0.77056195 -0.072352238 -409.89209 0 291200 -409.89209 -409.89209 0.0040902488 0.0083742262 0.015697884 -0.011801364 -409.89209 0 291300 -409.89209 -409.89209 8.6144404e-06 9.4902241e-05 5.5683184e-05 -0.0001247421 -409.89209 0 291328 -409.89209 -409.89209 -7.2559987e-05 -0.00083326165 0.00037352883 0.00024205286 -409.89209 0 Loop time of 0.499565 on 1 procs for 548 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.887112241 -409.892093852 -409.892093852 Force two-norm initial, final = 0.986595 8.12219e-07 Force max component initial, final = 0.925218 7.14012e-07 Final line search alpha, max atom move = 1 7.14012e-07 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4094 | 0.4094 | 0.4094 | 0.0 | 81.95 Neigh | 0.024653 | 0.024653 | 0.024653 | 0.0 | 4.93 Comm | 0.016189 | 0.016189 | 0.016189 | 0.0 | 3.24 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.03 Modify | 0.00053644 | 0.00053644 | 0.00053644 | 0.0 | 0.11 Other | | 0.04866 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 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 : 291328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291328 -409.81629 -409.81629 295.87739 -149.68135 31.3245 1005.989 -409.81629 0 291400 -409.82043 -409.82043 8.7192955 19.935602 -13.769125 19.991409 -409.82043 0 291500 -409.82047 -409.82047 0.47952107 0.49226464 2.6282813 -1.6819827 -409.82047 0 291600 -409.82047 -409.82047 0.078076946 0.042683099 0.092115013 0.099432725 -409.82047 0 291700 -409.82047 -409.82047 -0.00070897698 0.0063289188 0.016161946 -0.024617796 -409.82047 0 291800 -409.82047 -409.82047 0.00098198924 0.0015833783 0.0015079287 -0.00014533926 -409.82047 0 291900 -409.82047 -409.82047 3.1369983e-06 2.7553384e-06 3.7069277e-06 2.9487289e-06 -409.82047 0 291978 -409.82047 -409.82047 -9.1495388e-08 -5.0096247e-08 -1.450008e-07 -7.938912e-08 -409.82047 0 Loop time of 0.593064 on 1 procs for 650 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.81628711 -409.820468286 -409.820468286 Force two-norm initial, final = 0.912693 1.49814e-10 Force max component initial, final = 0.861846 1.24255e-10 Final line search alpha, max atom move = 1 1.24255e-10 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48482 | 0.48482 | 0.48482 | 0.0 | 81.75 Neigh | 0.029444 | 0.029444 | 0.029444 | 0.0 | 4.96 Comm | 0.019515 | 0.019515 | 0.019515 | 0.0 | 3.29 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00065398 | 0.00065398 | 0.00065398 | 0.0 | 0.11 Other | | 0.0585 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 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 : 291978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291978 -409.75729 -409.75729 268.08659 -105.54134 27.337291 882.46383 -409.75729 0 292000 -409.76011 -409.76011 19.37047 12.889584 8.7599742 36.461852 -409.76011 0 292100 -409.76044 -409.76044 0.67247051 -6.8572641 4.1570503 4.7176254 -409.76044 0 292200 -409.76044 -409.76044 -2.6197203 -3.3681363 -1.0597134 -3.431311 -409.76044 0 292300 -409.76044 -409.76044 0.25531954 1.1267141 -0.64220546 0.28144996 -409.76044 0 292400 -409.76044 -409.76044 -0.051781823 -0.092478091 -0.16330256 0.10043518 -409.76044 0 292500 -409.76044 -409.76044 -0.00015084117 -0.00017482135 -0.00012695334 -0.00015074882 -409.76044 0 292600 -409.76044 -409.76044 -4.6949639e-05 -6.4982152e-05 -2.5863409e-05 -5.0003357e-05 -409.76044 0 292700 -409.76044 -409.76044 -6.7463445e-08 -5.9902826e-07 4.5773624e-07 -6.1098313e-08 -409.76044 0 292781 -409.76044 -409.76044 1.4062261e-08 1.0909296e-08 -2.1041931e-08 5.2319419e-08 -409.76044 0 Loop time of 0.669628 on 1 procs for 803 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 = -409.757287398 -409.760438663 -409.760438663 Force two-norm initial, final = 0.79649 5.05038e-11 Force max component initial, final = 0.75622 4.48301e-11 Final line search alpha, max atom move = 1 4.48301e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55092 | 0.55092 | 0.55092 | 0.0 | 82.27 Neigh | 0.031469 | 0.031469 | 0.031469 | 0.0 | 4.70 Comm | 0.022209 | 0.022209 | 0.022209 | 0.0 | 3.32 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.03 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.11 Other | | 0.0641 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 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 : 292781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292781 -409.71028 -409.71028 219.31399 -77.253515 11.493282 723.7022 -409.71028 0 292800 -409.71216 -409.71216 105.61037 -50.718232 109.6275 257.92186 -409.71216 0 292900 -409.71237 -409.71237 0.098782642 -11.213108 9.6525262 1.8569299 -409.71237 0 293000 -409.71238 -409.71238 0.4211477 -1.4640752 0.95147554 1.7760428 -409.71238 0 293100 -409.71238 -409.71238 0.025671523 0.088263935 -0.10058952 0.089340151 -409.71238 0 293200 -409.71238 -409.71238 -9.4848693e-05 -0.00032448116 -0.0004677429 0.00050767798 -409.71238 0 293300 -409.71238 -409.71238 1.5900013e-08 1.4992511e-06 1.5436486e-06 -2.9951996e-06 -409.71238 0 293400 -409.71238 -409.71238 -2.049724e-08 -2.7105999e-08 7.7489289e-09 -4.2134651e-08 -409.71238 0 293500 -409.71238 -409.71238 2.763786e-09 3.3430386e-09 1.2033333e-09 3.7449861e-09 -409.71238 0 293505 -409.71238 -409.71238 -2.7337154e-09 -3.5115244e-09 -3.9434832e-09 -7.4613854e-10 -409.71238 0 Loop time of 0.638511 on 1 procs for 724 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.710282549 -409.712376718 -409.712376718 Force two-norm initial, final = 0.651384 6.01503e-12 Force max component initial, final = 0.620322 3.38087e-12 Final line search alpha, max atom move = 1 3.38087e-12 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52549 | 0.52549 | 0.52549 | 0.0 | 82.30 Neigh | 0.02832 | 0.02832 | 0.02832 | 0.0 | 4.44 Comm | 0.020789 | 0.020789 | 0.020789 | 0.0 | 3.26 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.11 Other | | 0.06306 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 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 : 293505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293505 -409.67467 -409.67467 165.13276 -53.641871 -2.9662144 552.00636 -409.67467 0 293600 -409.67587 -409.67587 -0.24360525 -0.79613199 -1.204841 1.2701572 -409.67587 0 293700 -409.67587 -409.67587 1.3065251 1.7666218 1.1876946 0.96525892 -409.67587 0 293800 -409.67587 -409.67587 0.039909476 0.027624222 0.04971947 0.042384735 -409.67587 0 293900 -409.67587 -409.67587 1.1133368e-06 0.00011044086 -0.00011304684 5.9459939e-06 -409.67587 0 294000 -409.67587 -409.67587 -2.8679358e-07 -5.8632434e-07 -5.9029093e-08 -2.1502731e-07 -409.67587 0 294020 -409.67587 -409.67587 -4.3526961e-09 -1.5739911e-09 1.106031e-09 -1.2590128e-08 -409.67587 0 Loop time of 0.457932 on 1 procs for 515 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.674666058 -409.675872233 -409.675872233 Force two-norm initial, final = 0.495806 1.36042e-11 Force max component initial, final = 0.473248 1.07931e-11 Final line search alpha, max atom move = 1 1.07931e-11 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37888 | 0.37888 | 0.37888 | 0.0 | 82.74 Neigh | 0.018325 | 0.018325 | 0.018325 | 0.0 | 4.00 Comm | 0.014728 | 0.014728 | 0.014728 | 0.0 | 3.22 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00054359 | 0.00054359 | 0.00054359 | 0.0 | 0.12 Other | | 0.04536 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 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 : 294020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294020 -409.65045 -409.65045 113.40682 -28.998974 -8.3649582 377.5844 -409.65045 0 294100 -409.65101 -409.65101 1.1400561 0.57609302 -1.9695619 4.813637 -409.65101 0 294200 -409.65101 -409.65101 0.66121197 0.87233655 0.49634508 0.61495427 -409.65101 0 294300 -409.65101 -409.65101 0.024184131 0.092212143 -0.076890735 0.057230984 -409.65101 0 294400 -409.65101 -409.65101 0.089774871 0.15047259 0.04462159 0.074230428 -409.65101 0 294500 -409.65101 -409.65101 1.4888551e-07 -4.4375316e-06 -3.7584624e-06 8.6426506e-06 -409.65101 0 294600 -409.65101 -409.65101 8.7200527e-09 -1.4218154e-09 1.4373123e-08 1.320885e-08 -409.65101 0 294669 -409.65101 -409.65101 1.0100675e-08 -3.0814812e-08 2.3580235e-08 3.7536603e-08 -409.65101 0 Loop time of 0.557416 on 1 procs for 649 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.65045388 -409.65101046 -409.65101046 Force two-norm initial, final = 0.338163 5.0907e-11 Force max component initial, final = 0.323762 3.21847e-11 Final line search alpha, max atom move = 1 3.21847e-11 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4627 | 0.4627 | 0.4627 | 0.0 | 83.01 Neigh | 0.020153 | 0.020153 | 0.020153 | 0.0 | 3.62 Comm | 0.018019 | 0.018019 | 0.018019 | 0.0 | 3.23 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 0.13 Other | | 0.05573 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 294669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294669 -409.63852 -409.63852 63.39233 -5.424305 -7.0445651 202.64586 -409.63852 0 294700 -409.63867 -409.63867 4.5354166 4.4515354 5.0593147 4.0953997 -409.63867 0 294800 -409.63868 -409.63868 -0.5549859 1.0685612 -1.9562757 -0.77724323 -409.63868 0 294900 -409.63868 -409.63868 -0.046942826 -0.067347173 -0.10574898 0.032267676 -409.63868 0 295000 -409.63868 -409.63868 -0.010808193 -0.14053376 0.068389853 0.03971933 -409.63868 0 295100 -409.63868 -409.63868 -0.0086909599 -0.0089054299 -0.0083620304 -0.0088054194 -409.63868 0 295107 -409.63868 -409.63868 0.00031789173 0.00042892032 -0.00092689648 0.0014516514 -409.63868 0 Loop time of 0.413117 on 1 procs for 438 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 = -409.638524847 -409.638680593 -409.638680593 Force two-norm initial, final = 0.180586 1.52896e-06 Force max component initial, final = 0.173779 1.24484e-06 Final line search alpha, max atom move = 1 1.24484e-06 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3458 | 0.3458 | 0.3458 | 0.0 | 83.71 Neigh | 0.010912 | 0.010912 | 0.010912 | 0.0 | 2.64 Comm | 0.013041 | 0.013041 | 0.013041 | 0.0 | 3.16 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.03 Modify | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.12 Other | | 0.04278 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 295107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295107 -409.6397 -409.6397 15.67343 20.590357 -3.1006244 29.530557 -409.6397 0 295200 -409.63971 -409.63971 2.5790587 1.6838899 1.1259355 4.9273506 -409.63971 0 295300 -409.63971 -409.63971 0.54648065 1.0618366 1.3061109 -0.72850548 -409.63971 0 295400 -409.63971 -409.63971 0.16589036 0.16742764 0.28830171 0.041941724 -409.63971 0 295500 -409.63971 -409.63971 -0.017301945 -0.020307543 -0.017103307 -0.014494984 -409.63971 0 295600 -409.63971 -409.63971 0.00012856531 0.00013770922 0.0001476658 0.0001003209 -409.63971 0 295700 -409.63971 -409.63971 -6.6244678e-09 7.2590436e-08 4.3347512e-08 -1.3581135e-07 -409.63971 0 295730 -409.63971 -409.63971 -7.2682272e-08 -5.1251415e-08 -1.309301e-07 -3.5865299e-08 -409.63971 0 Loop time of 0.524334 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 = -409.639697508 -409.639708179 -409.639708179 Force two-norm initial, final = 0.03352 1.25498e-10 Force max component initial, final = 0.0253254 1.12288e-10 Final line search alpha, max atom move = 1 1.12288e-10 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4506 | 0.4506 | 0.4506 | 0.0 | 85.94 Neigh | 0.0021031 | 0.0021031 | 0.0021031 | 0.0 | 0.40 Comm | 0.016333 | 0.016333 | 0.016333 | 0.0 | 3.12 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.03 Modify | 0.000597 | 0.000597 | 0.000597 | 0.0 | 0.11 Other | | 0.05456 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 295730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295730 -409.65365 -409.65365 -33.624573 40.789001 1.0975795 -142.7603 -409.65365 0 295800 -409.65377 -409.65377 2.7811478 7.7268336 1.8687926 -1.2521827 -409.65377 0 295900 -409.65377 -409.65377 -0.53060399 -2.6733748 0.54659501 0.53496785 -409.65377 0 296000 -409.65377 -409.65377 1.3077321 0.28763843 1.4522774 2.1832804 -409.65377 0 296100 -409.65377 -409.65377 -0.046426451 -0.10683136 -0.38832069 0.3558727 -409.65377 0 296200 -409.65377 -409.65377 0.0087247913 0.025061919 0.0087409159 -0.0076284607 -409.65377 0 296300 -409.65377 -409.65377 -0.00047079518 -9.8320962e-05 -0.00043344216 -0.00088062241 -409.65377 0 296400 -409.65377 -409.65377 -4.5143157e-05 -2.2129128e-05 -0.00022000931 0.00010670897 -409.65377 0 296500 -409.65377 -409.65377 -8.1977902e-10 8.1890921e-10 7.9292491e-09 -1.1207495e-08 -409.65377 0 296538 -409.65377 -409.65377 -4.6496151e-09 -2.832559e-09 -1.5795775e-09 -9.536709e-09 -409.65377 0 Loop time of 0.678216 on 1 procs for 808 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 = -409.65365399 -409.653773376 -409.653773376 Force two-norm initial, final = 0.13539 1.98398e-11 Force max component initial, final = 0.122432 8.17893e-12 Final line search alpha, max atom move = 1 8.17893e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57826 | 0.57826 | 0.57826 | 0.0 | 85.26 Neigh | 0.0085797 | 0.0085797 | 0.0085797 | 0.0 | 1.27 Comm | 0.020978 | 0.020978 | 0.020978 | 0.0 | 3.09 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.12 Other | | 0.06943 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 296538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296538 -409.67909 -409.67909 -87.361891 52.185137 3.1676564 -317.43847 -409.67909 0 296600 -409.67956 -409.67956 -9.3328311 -14.432865 -9.0016265 -4.5640023 -409.67956 0 296700 -409.67957 -409.67957 0.58128547 -0.89134799 2.0060752 0.62912922 -409.67957 0 296800 -409.67957 -409.67957 -1.6874367 -1.9325796 -2.3131049 -0.81662557 -409.67957 0 296900 -409.67957 -409.67957 0.1794325 0.16205962 0.0010014468 0.37523642 -409.67957 0 296974 -409.67957 -409.67957 -0.0053725636 -0.0060271617 -0.005621472 -0.0044690571 -409.67957 0 Loop time of 0.409702 on 1 procs for 436 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.679089593 -409.679570274 -409.679570274 Force two-norm initial, final = 0.289945 8.59295e-06 Force max component initial, final = 0.272228 5.16813e-06 Final line search alpha, max atom move = 1 5.16813e-06 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32138 | 0.32138 | 0.32138 | 0.0 | 78.44 Neigh | 0.034257 | 0.034257 | 0.034257 | 0.0 | 8.36 Comm | 0.013914 | 0.013914 | 0.013914 | 0.0 | 3.40 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.02 Modify | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.11 Other | | 0.0396 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 74 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 296974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296974 -409.71502 -409.71502 -145.30951 63.209154 -1.3209068 -497.81677 -409.71502 0 297000 -409.71605 -409.71605 42.364137 52.607671 37.586586 36.898153 -409.71605 0 297100 -409.71613 -409.71613 -0.32743882 -1.0239798 1.8647018 -1.8230385 -409.71613 0 297200 -409.71613 -409.71613 -0.037933921 0.15313324 0.90115735 -1.1680923 -409.71613 0 297300 -409.71613 -409.71613 0.013242415 0.012865204 0.02328099 0.0035810518 -409.71613 0 297400 -409.71613 -409.71613 -7.0704744e-08 -8.8236516e-07 1.0808217e-06 -4.1057081e-07 -409.71613 0 297500 -409.71613 -409.71613 -6.1948374e-08 -5.7730036e-08 -1.0454852e-07 -2.3566567e-08 -409.71613 0 297516 -409.71613 -409.71613 3.9431812e-10 1.0396816e-08 -1.8256264e-08 9.0424019e-09 -409.71613 0 Loop time of 0.495574 on 1 procs for 542 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.715023114 -409.71613043 -409.71613043 Force two-norm initial, final = 0.450031 3.33172e-11 Force max component initial, final = 0.42688 1.56525e-11 Final line search alpha, max atom move = 1 1.56525e-11 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40362 | 0.40362 | 0.40362 | 0.0 | 81.44 Neigh | 0.025019 | 0.025019 | 0.025019 | 0.0 | 5.05 Comm | 0.016563 | 0.016563 | 0.016563 | 0.0 | 3.34 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.05 Modify | 0.0005846 | 0.0005846 | 0.0005846 | 0.0 | 0.12 Other | | 0.04953 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 297516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297516 -409.76173 -409.76173 -209.56367 70.746699 -15.189567 -684.24815 -409.76173 0 297600 -409.76374 -409.76374 -2.6971949 -2.9645181 -4.966688 -0.16037853 -409.76374 0 297700 -409.76375 -409.76375 1.7291402 1.2795377 -2.1401234 6.0480063 -409.76375 0 297800 -409.76375 -409.76375 -0.0095082071 0.12155239 -0.059681619 -0.090395389 -409.76375 0 297900 -409.76375 -409.76375 0.0010887112 -0.00068891065 0.0029887438 0.00096630041 -409.76375 0 298000 -409.76375 -409.76375 -6.3850832e-06 -6.0955407e-06 -7.1441478e-06 -5.9155612e-06 -409.76375 0 298100 -409.76375 -409.76375 1.0386109e-08 -1.9012855e-08 4.654365e-08 3.6275331e-09 -409.76375 0 298143 -409.76375 -409.76375 9.125665e-09 5.5846794e-09 1.0104279e-08 1.1688036e-08 -409.76375 0 Loop time of 0.566797 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 = -409.761726136 -409.763752477 -409.763752477 Force two-norm initial, final = 0.615062 1.41637e-11 Force max component initial, final = 0.586664 1.0022e-11 Final line search alpha, max atom move = 1 1.0022e-11 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46571 | 0.46571 | 0.46571 | 0.0 | 82.17 Neigh | 0.024248 | 0.024248 | 0.024248 | 0.0 | 4.28 Comm | 0.018713 | 0.018713 | 0.018713 | 0.0 | 3.30 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00067234 | 0.00067234 | 0.00067234 | 0.0 | 0.12 Other | | 0.05732 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 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 : 298143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298143 -409.82035 -409.82035 -269.91315 80.817277 -31.530421 -859.0263 -409.82035 0 298200 -409.82344 -409.82344 -3.3280618 8.9544367 2.4761083 -21.41473 -409.82344 0 298300 -409.82351 -409.82351 0.23982973 -0.066998048 2.6790464 -1.8925591 -409.82351 0 298400 -409.82351 -409.82351 -2.4989202 0.72588485 -7.4435487 -0.77909657 -409.82351 0 298500 -409.82351 -409.82351 0.00043838326 0.016262857 -0.042906836 0.027959129 -409.82351 0 298600 -409.82351 -409.82351 -0.00065300885 0.001331961 -0.0016671995 -0.001623788 -409.82351 0 298609 -409.82351 -409.82351 -0.0027131656 0.0012402814 -0.001052567 -0.0083272112 -409.82351 0 Loop time of 0.415253 on 1 procs for 466 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.820349056 -409.823513999 -409.823513999 Force two-norm initial, final = 0.770475 7.65022e-06 Force max component initial, final = 0.736368 7.13892e-06 Final line search alpha, max atom move = 1 7.13892e-06 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3231 | 0.3231 | 0.3231 | 0.0 | 77.81 Neigh | 0.038032 | 0.038032 | 0.038032 | 0.0 | 9.16 Comm | 0.014391 | 0.014391 | 0.014391 | 0.0 | 3.47 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.10 Other | | 0.03921 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 298609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298609 -409.89138 -409.89138 -306.21362 108.73103 -36.895571 -990.47633 -409.89138 0 298700 -409.89563 -409.89563 -4.4977014 -4.8167835 -3.6158852 -5.0604354 -409.89563 0 298800 -409.89564 -409.89564 0.22066373 -0.50502813 -0.99698252 2.1640018 -409.89564 0 298900 -409.89564 -409.89564 -0.10142182 -0.54479872 -0.055844765 0.29637803 -409.89564 0 299000 -409.89564 -409.89564 -0.00022184811 0.00099638639 -0.0011635802 -0.00049835053 -409.89564 0 299100 -409.89564 -409.89564 -1.7186407e-07 -9.8194316e-06 8.4005995e-06 9.0323993e-07 -409.89564 0 299200 -409.89564 -409.89564 1.0874124e-07 5.7964436e-08 2.6724331e-07 1.0159832e-09 -409.89564 0 299260 -409.89564 -409.89564 1.8043993e-09 -1.1087716e-09 -5.4932786e-10 7.0712973e-09 -409.89564 0 Loop time of 0.544226 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 = -409.891379245 -409.895643589 -409.895643589 Force two-norm initial, final = 0.889768 7.26e-12 Force max component initial, final = 0.848827 6.06086e-12 Final line search alpha, max atom move = 1 6.06086e-12 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44484 | 0.44484 | 0.44484 | 0.0 | 81.74 Neigh | 0.027338 | 0.027338 | 0.027338 | 0.0 | 5.02 Comm | 0.01816 | 0.01816 | 0.01816 | 0.0 | 3.34 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 0.11 Other | | 0.05314 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 299260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299260 -409.97322 -409.97322 -315.51419 145.32269 -29.462386 -1062.4029 -409.97322 0 299300 -409.97803 -409.97803 64.503417 136.71132 52.997587 3.8013446 -409.97803 0 299400 -409.97828 -409.97828 10.069913 -0.053652656 -2.7377733 33.001166 -409.97828 0 299500 -409.97829 -409.97829 -1.3075382 -0.88740101 -1.4312262 -1.6039873 -409.97829 0 299600 -409.97829 -409.97829 -2.0487368 -2.0195031 -3.0077612 -1.1189462 -409.97829 0 299700 -409.97829 -409.97829 0.11388919 0.065853412 0.6579023 -0.38208815 -409.97829 0 299800 -409.97829 -409.97829 0.02353823 0.041135256 0.019022701 0.010456734 -409.97829 0 299827 -409.97829 -409.97829 -0.0081879256 -0.014496921 0.0023967321 -0.012463588 -409.97829 0 Loop time of 0.494769 on 1 procs for 567 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 = -409.973219814 -409.978294109 -409.978294109 Force two-norm initial, final = 0.958571 1.66455e-05 Force max component initial, final = 0.910202 1.2414e-05 Final line search alpha, max atom move = 1 1.2414e-05 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39097 | 0.39097 | 0.39097 | 0.0 | 79.02 Neigh | 0.03898 | 0.03898 | 0.03898 | 0.0 | 7.88 Comm | 0.016855 | 0.016855 | 0.016855 | 0.0 | 3.41 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.11 Other | | 0.0473 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 299827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299827 -410.06218 -410.06218 -311.18964 165.41263 -18.874045 -1080.1075 -410.06218 0 299900 -410.06763 -410.06763 -47.471089 -11.626935 -58.37821 -72.408123 -410.06763 0 300000 -410.06767 -410.06767 1.4393406 0.85112184 -1.8151025 5.2820025 -410.06767 0 300100 -410.06767 -410.06767 0.42221443 0.40912012 0.70996496 0.14755821 -410.06767 0 300200 -410.06767 -410.06767 0.23692634 0.257695 0.47813319 -0.02504917 -410.06767 0 300300 -410.06767 -410.06767 0.0039419165 -0.021766867 0.0074353261 0.02615729 -410.06767 0 300400 -410.06767 -410.06767 0.0032006646 0.0034769405 0.0028333262 0.0032917271 -410.06767 0 300500 -410.06767 -410.06767 0.00094368052 0.00038220451 0.0017168641 0.00073197297 -410.06767 0 300600 -410.06767 -410.06767 -1.2495056e-06 -7.6709909e-07 -8.1957024e-07 -2.1618475e-06 -410.06767 0 300605 -410.06767 -410.06767 2.0787435e-08 -1.4118805e-07 -6.3333784e-08 2.6688414e-07 -410.06767 0 Loop time of 0.663329 on 1 procs for 778 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.062179169 -410.067671941 -410.067671941 Force two-norm initial, final = 0.978841 3.74676e-10 Force max component initial, final = 0.925098 2.28631e-10 Final line search alpha, max atom move = 1 2.28631e-10 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54604 | 0.54604 | 0.54604 | 0.0 | 82.32 Neigh | 0.028082 | 0.028082 | 0.028082 | 0.0 | 4.23 Comm | 0.021731 | 0.021731 | 0.021731 | 0.0 | 3.28 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.03 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.11 Other | | 0.06656 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 300605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300605 -410.15326 -410.15326 -307.73292 145.94181 -15.244365 -1053.8962 -410.15326 0 300700 -410.15873 -410.15873 14.287536 23.004997 20.256138 -0.39852719 -410.15873 0 300800 -410.15874 -410.15874 0.30261125 -0.07886229 0.28657002 0.70012602 -410.15874 0 300900 -410.15874 -410.15874 -0.043567757 -0.056791478 -0.15436091 0.080449118 -410.15874 0 301000 -410.15874 -410.15874 -0.028794485 0.080791729 -0.2376425 0.070467317 -410.15874 0 301100 -410.15874 -410.15874 0.010937214 0.0080939127 0.018094398 0.0066233317 -410.15874 0 301200 -410.15874 -410.15874 -0.00018299578 -3.8638908e-05 -0.0002987523 -0.00021159613 -410.15874 0 301300 -410.15874 -410.15874 -4.2091176e-07 -1.1959782e-05 -2.6930697e-06 1.3390116e-05 -410.15874 0 301361 -410.15874 -410.15874 1.080889e-08 -6.1010239e-09 -2.0010561e-07 2.386333e-07 -410.15874 0 Loop time of 0.664324 on 1 procs for 756 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.153255136 -410.1587388 -410.1587388 Force two-norm initial, final = 0.955595 3.66452e-10 Force max component initial, final = 0.902395 2.04374e-10 Final line search alpha, max atom move = 1 2.04374e-10 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54526 | 0.54526 | 0.54526 | 0.0 | 82.08 Neigh | 0.028432 | 0.028432 | 0.028432 | 0.0 | 4.28 Comm | 0.021969 | 0.021969 | 0.021969 | 0.0 | 3.31 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.12 Other | | 0.06773 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 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 : 301361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301361 -410.24064 -410.24064 -303.29915 89.194604 -16.677922 -982.41414 -410.24064 0 301400 -410.24543 -410.24543 -49.61945 -92.241249 22.847241 -79.464342 -410.24543 0 301500 -410.24559 -410.24559 -1.5634567 0.38081659 -1.4435065 -3.6276802 -410.24559 0 301600 -410.24559 -410.24559 -1.4387526 -1.7116317 0.23880309 -2.8434292 -410.24559 0 301700 -410.24559 -410.24559 -1.358237 -1.4875338 -0.011024677 -2.5761525 -410.24559 0 301800 -410.24559 -410.24559 0.050805621 0.019604792 0.072846915 0.059965157 -410.24559 0 301900 -410.24559 -410.24559 0.00046993309 -0.00040336967 0.0020398031 -0.0002266342 -410.24559 0 302000 -410.24559 -410.24559 3.1179259e-06 9.98527e-07 1.8964484e-06 6.4588024e-06 -410.24559 0 302100 -410.24559 -410.24559 3.0511568e-08 7.0421105e-08 6.8265113e-08 -4.7151515e-08 -410.24559 0 302146 -410.24559 -410.24559 9.8135352e-09 8.4797643e-09 7.8104221e-09 1.3150419e-08 -410.24559 0 Loop time of 0.703981 on 1 procs for 785 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.240644594 -410.245591738 -410.245591738 Force two-norm initial, final = 0.888079 1.9356e-11 Force max component initial, final = 0.840962 1.12593e-11 Final line search alpha, max atom move = 1 1.12593e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58036 | 0.58036 | 0.58036 | 0.0 | 82.44 Neigh | 0.027021 | 0.027021 | 0.027021 | 0.0 | 3.84 Comm | 0.023392 | 0.023392 | 0.023392 | 0.0 | 3.32 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.03 Modify | 0.000844 | 0.000844 | 0.000844 | 0.0 | 0.12 Other | | 0.07218 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 302146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302146 -410.31767 -410.31767 -281.2271 15.620796 -9.4181576 -849.88394 -410.31767 0 302200 -410.32138 -410.32138 15.987221 1.2716343 15.603906 31.086123 -410.32138 0 302300 -410.32145 -410.32145 2.7514002 4.4818813 -1.1338062 4.9061255 -410.32145 0 302400 -410.32145 -410.32145 2.6678118 4.8309001 0.12296558 3.0495698 -410.32145 0 302500 -410.32146 -410.32146 -4.1450709 -5.3451795 -5.0620611 -2.0279722 -410.32146 0 302600 -410.32146 -410.32146 0.32434278 0.42541838 -0.010079972 0.55768994 -410.32146 0 302700 -410.32146 -410.32146 0.28540145 0.17188984 0.51803306 0.16628144 -410.32146 0 302800 -410.32146 -410.32146 0.052668398 0.11104621 -0.016558362 0.063517349 -410.32146 0 302900 -410.32146 -410.32146 -0.0016056426 -0.02506645 0.024003183 -0.0037536604 -410.32146 0 303000 -410.32146 -410.32146 -5.6509497e-08 -1.3270317e-06 3.1488262e-08 1.1260149e-06 -410.32146 0 303100 -410.32146 -410.32146 -1.2008045e-08 -3.1290385e-08 -9.3088321e-09 4.5750838e-09 -410.32146 0 303161 -410.32146 -410.32146 -1.0111006e-08 -7.2581006e-09 -1.3075465e-08 -9.9994528e-09 -410.32146 0 Loop time of 0.82807 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 = -410.317669206 -410.321457705 -410.321457705 Force two-norm initial, final = 0.766301 1.5739e-11 Force max component initial, final = 0.727326 1.11872e-11 Final line search alpha, max atom move = 1 1.11872e-11 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69248 | 0.69248 | 0.69248 | 0.0 | 83.63 Neigh | 0.024058 | 0.024058 | 0.024058 | 0.0 | 2.91 Comm | 0.026849 | 0.026849 | 0.026849 | 0.0 | 3.24 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.00097442 | 0.00097442 | 0.00097442 | 0.0 | 0.12 Other | | 0.08354 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303161 -410.37699 -410.37699 -227.98711 -59.679203 16.87985 -641.16198 -410.37699 0 303200 -410.37905 -410.37905 13.499281 29.982118 -66.199703 76.715429 -410.37905 0 303300 -410.37918 -410.37918 1.7322661 0.56361098 3.3208889 1.3122984 -410.37918 0 303400 -410.37918 -410.37918 0.22170005 0.444747 -0.12779464 0.34814779 -410.37918 0 303500 -410.37918 -410.37918 0.053516971 0.050639237 0.035695751 0.074215925 -410.37918 0 303600 -410.37918 -410.37918 -3.0204142e-05 0.00011534331 -0.00026023001 5.4274279e-05 -410.37918 0 303700 -410.37918 -410.37918 -6.6150202e-07 9.4378888e-07 2.9985277e-07 -3.2281477e-06 -410.37918 0 303746 -410.37918 -410.37918 4.4095562e-08 -1.579212e-08 -1.5481214e-09 1.4962693e-07 -410.37918 0 Loop time of 0.498038 on 1 procs for 585 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.376989387 -410.379180298 -410.379180298 Force two-norm initial, final = 0.581027 1.30005e-10 Force max component initial, final = 0.548575 1.28036e-10 Final line search alpha, max atom move = 1 1.28036e-10 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41301 | 0.41301 | 0.41301 | 0.0 | 82.93 Neigh | 0.01732 | 0.01732 | 0.01732 | 0.0 | 3.48 Comm | 0.016395 | 0.016395 | 0.016395 | 0.0 | 3.29 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.03 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.12 Other | | 0.05058 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 303746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303746 -410.41215 -410.41215 -144.00508 -131.03553 61.479654 -362.45935 -410.41215 0 303800 -410.41286 -410.41286 -1.7121668 -7.8673709 17.404641 -14.673771 -410.41286 0 303900 -410.41289 -410.41289 6.1207249 8.621851 5.3056286 4.4346951 -410.41289 0 304000 -410.41289 -410.41289 -0.77492196 -1.6959471 0.11638342 -0.74520224 -410.41289 0 304100 -410.41289 -410.41289 0.028740583 0.052886708 0.0090456536 0.024289387 -410.41289 0 304200 -410.41289 -410.41289 -0.0024729425 -0.010516535 0.016724592 -0.013626884 -410.41289 0 304300 -410.41289 -410.41289 1.0084697e-05 -4.8009637e-05 6.5600012e-05 1.2663717e-05 -410.41289 0 304400 -410.41289 -410.41289 2.4167345e-07 5.7998215e-07 -2.9873061e-08 1.7491127e-07 -410.41289 0 304500 -410.41289 -410.41289 1.7359184e-08 1.1126867e-08 2.2827185e-08 1.8123501e-08 -410.41289 0 304541 -410.41289 -410.41289 -8.7631663e-11 1.901826e-09 2.4406202e-10 -2.408783e-09 -410.41289 0 Loop time of 0.704396 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 = -410.412150527 -410.412889816 -410.412889816 Force two-norm initial, final = 0.35087 3.67336e-12 Force max component initial, final = 0.310062 2.06068e-12 Final line search alpha, max atom move = 1 2.06068e-12 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58423 | 0.58423 | 0.58423 | 0.0 | 82.94 Neigh | 0.023501 | 0.023501 | 0.023501 | 0.0 | 3.34 Comm | 0.023079 | 0.023079 | 0.023079 | 0.0 | 3.28 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 0.12 Other | | 0.07255 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 304541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304541 -410.42004 -410.42004 -44.640474 -195.17358 114.56208 -53.30992 -410.42004 0 304600 -410.42011 -410.42011 0.19261717 0.00078449088 0.40556338 0.17150365 -410.42011 0 304700 -410.42012 -410.42012 2.0683055 2.6086193 3.8243476 -0.22805047 -410.42012 0 304800 -410.42012 -410.42012 0.004535534 0.0043754206 0.0028937551 0.0063374264 -410.42012 0 304857 -410.42012 -410.42012 -0.0011823144 -0.0010141882 -0.0016379791 -0.00089477593 -410.42012 0 Loop time of 0.25331 on 1 procs for 316 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 = -410.420043617 -410.420115164 -410.420115164 Force two-norm initial, final = 0.201157 2.61135e-06 Force max component initial, final = 0.16694 1.40082e-06 Final line search alpha, max atom move = 1 1.40082e-06 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21575 | 0.21575 | 0.21575 | 0.0 | 85.17 Neigh | 0.003094 | 0.003094 | 0.003094 | 0.0 | 1.22 Comm | 0.0082133 | 0.0082133 | 0.0082133 | 0.0 | 3.24 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.02 Modify | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.12 Other | | 0.0259 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 304857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304857 -410.40237 -410.40237 46.742567 -249.74879 162.61317 227.36332 -410.40237 0 304900 -410.40268 -410.40268 0.82903567 29.098423 -18.413058 -8.1982585 -410.40268 0 305000 -410.40269 -410.40269 0.50651957 -0.555672 0.83993013 1.2353006 -410.40269 0 305100 -410.40269 -410.40269 2.1245769 2.4689257 4.3619472 -0.4571422 -410.40269 0 305200 -410.40269 -410.40269 0.55948079 0.0029938236 0.25695476 1.4184938 -410.40269 0 305300 -410.40269 -410.40269 -0.0043041098 0.033482147 0.016780827 -0.063175304 -410.40269 0 305400 -410.40269 -410.40269 -0.010087801 -0.010293704 -0.0099604631 -0.010009236 -410.40269 0 305500 -410.40269 -410.40269 -4.5238727e-05 1.0643936e-05 1.3644086e-05 -0.0001600042 -410.40269 0 305600 -410.40269 -410.40269 -1.3503161e-05 -1.7185966e-05 -1.0052433e-05 -1.3271084e-05 -410.40269 0 305696 -410.40269 -410.40269 -6.087829e-09 -9.297198e-09 -3.7676412e-09 -5.198648e-09 -410.40269 0 Loop time of 0.709807 on 1 procs for 839 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.402372807 -410.402686601 -410.402686601 Force two-norm initial, final = 0.3278 1.34763e-11 Force max component initial, final = 0.213614 7.9541e-12 Final line search alpha, max atom move = 1 7.9541e-12 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60348 | 0.60348 | 0.60348 | 0.0 | 85.02 Neigh | 0.0081394 | 0.0081394 | 0.0081394 | 0.0 | 1.15 Comm | 0.023232 | 0.023232 | 0.023232 | 0.0 | 3.27 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.03 Modify | 0.00089455 | 0.00089455 | 0.00089455 | 0.0 | 0.13 Other | | 0.07386 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 305696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305696 -410.36471 -410.36471 113.34723 -291.55959 195.35509 436.24617 -410.36471 0 305700 -410.36517 -410.36517 -763.10348 -776.37454 -977.87808 -535.05782 -410.36517 0 305800 -410.36573 -410.36573 -0.60671092 -1.4807604 -1.7280076 1.3886352 -410.36573 0 305900 -410.36573 -410.36573 -0.15911704 -0.2967376 0.21393419 -0.39454771 -410.36573 0 306000 -410.36573 -410.36573 -0.26545242 -0.21238214 -0.050319825 -0.53365529 -410.36573 0 306100 -410.36573 -410.36573 0.023147812 0.0020283091 0.10214269 -0.034727567 -410.36573 0 306200 -410.36573 -410.36573 0.0025061017 0.0027465264 0.0077220521 -0.0029502733 -410.36573 0 306300 -410.36573 -410.36573 0.00011762474 0.00013879081 0.00028994666 -7.5863258e-05 -410.36573 0 306400 -410.36573 -410.36573 -5.579264e-08 -3.83448e-07 1.3668878e-06 -1.1508177e-06 -410.36573 0 306500 -410.36573 -410.36573 3.4883258e-08 3.8108659e-09 5.9594828e-08 4.1244082e-08 -410.36573 0 306513 -410.36573 -410.36573 -2.0495254e-08 -8.6456429e-10 -2.247971e-08 -3.8141487e-08 -410.36573 0 Loop time of 0.666233 on 1 procs for 817 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.364713005 -410.365734016 -410.365734016 Force two-norm initial, final = 0.496407 3.8125e-11 Force max component initial, final = 0.373141 3.26199e-11 Final line search alpha, max atom move = 1 3.26199e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56096 | 0.56096 | 0.56096 | 0.0 | 84.20 Neigh | 0.014646 | 0.014646 | 0.014646 | 0.0 | 2.20 Comm | 0.021698 | 0.021698 | 0.021698 | 0.0 | 3.26 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.03 Modify | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.12 Other | | 0.06799 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 306513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306513 -410.31889 -410.31889 164.89142 29.541137 -39.368467 504.50158 -410.31889 0 306600 -410.32015 -410.32015 -1.9045875 0.88164927 -2.5928325 -4.0025792 -410.32015 0 306700 -410.32016 -410.32016 0.068045796 -0.26592674 0.36608943 0.1039747 -410.32016 0 306800 -410.32016 -410.32016 0.10854889 0.060763509 0.13926314 0.12562001 -410.32016 0 306900 -410.32016 -410.32016 0.0024215066 0.0081688451 0.0084252927 -0.0093296179 -410.32016 0 307000 -410.32016 -410.32016 0.0017098688 0.0023770594 0.0013946915 0.0013578554 -410.32016 0 307100 -410.32016 -410.32016 1.0628916e-06 2.0167584e-06 -1.5155932e-06 2.6875097e-06 -410.32016 0 307200 -410.32016 -410.32016 1.104003e-06 8.0119947e-07 1.2032914e-06 1.3075182e-06 -410.32016 0 307300 -410.32016 -410.32016 -7.4457138e-08 -2.031817e-07 -2.6367992e-08 6.178279e-09 -410.32016 0 307334 -410.32016 -410.32016 4.9968341e-09 9.2619519e-09 -1.6799535e-08 2.2528085e-08 -410.32016 0 Loop time of 0.7217 on 1 procs for 821 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 = -410.318888947 -410.320159362 -410.320159362 Force two-norm initial, final = 0.458784 2.54114e-11 Force max component initial, final = 0.431558 1.92689e-11 Final line search alpha, max atom move = 1 1.92689e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6035 | 0.6035 | 0.6035 | 0.0 | 83.62 Neigh | 0.018718 | 0.018718 | 0.018718 | 0.0 | 2.59 Comm | 0.023657 | 0.023657 | 0.023657 | 0.0 | 3.28 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.00084949 | 0.00084949 | 0.00084949 | 0.0 | 0.12 Other | | 0.07481 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 307334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307334 -410.26219 -410.26219 169.5523 -299.86312 169.22401 639.296 -410.26219 0 307400 -410.26423 -410.26423 0.95254941 -34.318092 16.594802 20.580938 -410.26423 0 307500 -410.26426 -410.26426 2.8797812 0.67123178 7.1599533 0.80815854 -410.26426 0 307600 -410.26426 -410.26426 1.916606 4.3103561 2.1495357 -0.71007386 -410.26426 0 307700 -410.26426 -410.26426 -0.50194197 -0.7951768 0.52295296 -1.2336021 -410.26426 0 307800 -410.26426 -410.26426 -0.0083197752 -0.036535264 -0.024755074 0.036331012 -410.26426 0 Loop time of 0.437268 on 1 procs for 466 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.262188413 -410.26426495 -410.26426495 Force two-norm initial, final = 0.650447 4.90588e-05 Force max component initial, final = 0.54693 3.12692e-05 Final line search alpha, max atom move = 1 3.12692e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34465 | 0.34465 | 0.34465 | 0.0 | 78.82 Neigh | 0.033731 | 0.033731 | 0.033731 | 0.0 | 7.71 Comm | 0.015249 | 0.015249 | 0.015249 | 0.0 | 3.49 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.11 Other | | 0.04307 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 307800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307800 -410.20167 -410.20167 192.90168 -285.05913 169.30698 694.45719 -410.20167 0 307900 -410.20402 -410.20402 -0.54324416 1.0673273 -0.60068338 -2.0963764 -410.20402 0 308000 -410.20402 -410.20402 -0.27095618 -0.77965286 -0.22264431 0.18942864 -410.20402 0 308100 -410.20402 -410.20402 -0.046072714 -0.15560302 -0.031080528 0.048465408 -410.20402 0 308200 -410.20402 -410.20402 -0.011887263 0.024461743 -0.010504353 -0.04961918 -410.20402 0 308300 -410.20402 -410.20402 -9.2532074e-07 -1.4940707e-06 -2.5185581e-06 1.2366666e-06 -410.20402 0 308330 -410.20402 -410.20402 -4.7580372e-06 -4.102842e-06 -6.4472674e-06 -3.7240022e-06 -410.20402 0 Loop time of 0.46533 on 1 procs for 530 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.201672452 -410.204023533 -410.204023533 Force two-norm initial, final = 0.689991 7.69283e-09 Force max component initial, final = 0.594196 5.51671e-09 Final line search alpha, max atom move = 1 5.51671e-09 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38147 | 0.38147 | 0.38147 | 0.0 | 81.98 Neigh | 0.020492 | 0.020492 | 0.020492 | 0.0 | 4.40 Comm | 0.015525 | 0.015525 | 0.015525 | 0.0 | 3.34 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.02 Modify | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 0.12 Other | | 0.04718 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 308330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308330 -410.14301 -410.14301 210.50344 -229.55621 159.29176 701.77476 -410.14301 0 308400 -410.14526 -410.14526 -2.1726668 3.2800287 -8.5767228 -1.2213063 -410.14526 0 308500 -410.14529 -410.14529 0.12972617 0.75251145 1.3120878 -1.6754207 -410.14529 0 308600 -410.14529 -410.14529 -0.00096767545 0.006196593 -0.0051436573 -0.0039559621 -410.14529 0 308700 -410.14529 -410.14529 0.042133828 0.025766477 0.047351762 0.053283244 -410.14529 0 308761 -410.14529 -410.14529 4.1023292e-07 -1.932081e-06 1.8812662e-06 1.2815135e-06 -410.14529 0 Loop time of 0.372993 on 1 procs for 431 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.143010832 -410.145287849 -410.145287849 Force two-norm initial, final = 0.677264 2.16637e-08 Force max component initial, final = 0.600544 4.20778e-09 Final line search alpha, max atom move = 0.5 2.10389e-09 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30014 | 0.30014 | 0.30014 | 0.0 | 80.47 Neigh | 0.023668 | 0.023668 | 0.023668 | 0.0 | 6.35 Comm | 0.012922 | 0.012922 | 0.012922 | 0.0 | 3.46 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.12 Other | | 0.03575 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 52 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 : 308761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308761 -410.09076 -410.09076 222.20072 -139.57333 142.31624 663.85925 -410.09076 0 308800 -410.09262 -410.09262 -20.839235 -15.297683 37.977694 -85.197716 -410.09262 0 308900 -410.09269 -410.09269 -0.52603679 -0.082450191 -2.5645156 1.0688554 -410.09269 0 309000 -410.09269 -410.09269 -1.1543979 -2.3492504 -0.97281066 -0.14113267 -410.09269 0 309100 -410.09269 -410.09269 -0.37205997 -0.095708533 -0.60389718 -0.4165742 -410.09269 0 309200 -410.09269 -410.09269 -0.0004646703 -0.00081891923 -0.0011349993 0.0005599076 -410.09269 0 309300 -410.09269 -410.09269 4.5094955e-06 6.1466703e-06 3.0646729e-06 4.3171434e-06 -410.09269 0 309386 -410.09269 -410.09269 1.1897302e-07 2.5958387e-08 -1.4280637e-07 4.7376703e-07 -410.09269 0 Loop time of 0.539655 on 1 procs for 625 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.090757576 -410.092691198 -410.092691198 Force two-norm initial, final = 0.621264 4.25939e-10 Force max component initial, final = 0.568191 4.05456e-10 Final line search alpha, max atom move = 1 4.05456e-10 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44721 | 0.44721 | 0.44721 | 0.0 | 82.87 Neigh | 0.020367 | 0.020367 | 0.020367 | 0.0 | 3.77 Comm | 0.017547 | 0.017547 | 0.017547 | 0.0 | 3.25 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.03 Modify | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 0.12 Other | | 0.05375 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 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 : 309386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309386 -410.048 -410.048 217.05224 -48.631769 118.88799 580.9005 -410.048 0 309400 -410.04922 -410.04922 -80.516617 -148.39559 39.076624 -132.23089 -410.04922 0 309500 -410.04941 -410.04941 -0.12740076 0.25235201 3.3023347 -3.936889 -410.04941 0 309600 -410.04941 -410.04941 0.31745665 -0.50991831 0.85395099 0.60833727 -410.04941 0 309700 -410.04942 -410.04942 0.74086466 0.70752903 0.82927017 0.68579479 -410.04942 0 309800 -410.04942 -410.04942 0.00037634237 -0.0024520398 -0.0060633102 0.0096443771 -410.04942 0 309900 -410.04942 -410.04942 6.6644594e-08 6.2988195e-08 1.3596189e-08 1.233494e-07 -410.04942 0 309972 -410.04942 -410.04942 5.2359202e-09 1.7727387e-08 -1.826774e-08 1.6248113e-08 -410.04942 0 Loop time of 0.501673 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 = -410.047998962 -410.049415324 -410.049415324 Force two-norm initial, final = 0.532555 2.73354e-11 Force max component initial, final = 0.497275 1.56405e-11 Final line search alpha, max atom move = 1 1.56405e-11 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41126 | 0.41126 | 0.41126 | 0.0 | 81.98 Neigh | 0.024495 | 0.024495 | 0.024495 | 0.0 | 4.88 Comm | 0.016284 | 0.016284 | 0.016284 | 0.0 | 3.25 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 0.11 Other | | 0.04896 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15637 ave 15637 max 15637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15637 Ave neighs/atom = 134.802 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 : 309972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309972 -410.01645 -410.01645 184.99936 6.2600215 88.887886 459.85017 -410.01645 0 310000 -410.01722 -410.01722 -15.80558 -48.632741 -5.0328902 6.2488923 -410.01722 0 310100 -410.01729 -410.01729 -0.77042395 -1.1695303 -0.42106781 -0.7206737 -410.01729 0 310200 -410.01729 -410.01729 0.59937487 0.50959301 -0.075849489 1.3643811 -410.01729 0 310300 -410.01729 -410.01729 0.17773079 -0.04879773 0.30372771 0.2782624 -410.01729 0 310400 -410.01729 -410.01729 0.008794336 -0.041369583 0.014620731 0.05313186 -410.01729 0 310500 -410.01729 -410.01729 9.5780375e-05 -7.7763005e-05 -0.00085489494 0.0012199991 -410.01729 0 310600 -410.01729 -410.01729 1.8861274e-07 2.4983515e-06 -2.319332e-06 3.8681881e-07 -410.01729 0 310700 -410.01729 -410.01729 -1.1866617e-07 1.1328034e-07 -3.8920296e-07 -8.0075888e-08 -410.01729 0 310778 -410.01729 -410.01729 -4.391853e-09 -7.9395884e-10 -1.2087855e-09 -1.1172815e-08 -410.01729 0 Loop time of 0.693492 on 1 procs for 806 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.016445638 -410.017291361 -410.017291361 Force two-norm initial, final = 0.418007 1.04083e-11 Force max component initial, final = 0.393719 9.5658e-12 Final line search alpha, max atom move = 1 9.5658e-12 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58328 | 0.58328 | 0.58328 | 0.0 | 84.11 Neigh | 0.0161 | 0.0161 | 0.0161 | 0.0 | 2.32 Comm | 0.022015 | 0.022015 | 0.022015 | 0.0 | 3.17 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.0008719 | 0.0008719 | 0.0008719 | 0.0 | 0.13 Other | | 0.07107 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15653 ave 15653 max 15653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15653 Ave neighs/atom = 134.94 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 : 310778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310778 -409.99678 -409.99678 129.49669 17.957191 55.181128 315.35174 -409.99678 0 310800 -409.9971 -409.9971 -3.180665 0.58459282 -8.0897253 -2.0368625 -409.9971 0 310900 -409.99714 -409.99714 0.33410732 -0.10383558 -0.11351593 1.2196735 -409.99714 0 311000 -409.99714 -409.99714 1.245142 1.3351023 1.3968199 1.0035037 -409.99714 0 311100 -409.99714 -409.99714 0.051252228 0.11142996 0.044456681 -0.0021299536 -409.99714 0 311200 -409.99714 -409.99714 1.9363548e-05 7.0140498e-05 3.5873573e-05 -4.7923427e-05 -409.99714 0 311300 -409.99714 -409.99714 5.4750222e-07 7.0914675e-07 3.8155344e-07 5.5180648e-07 -409.99714 0 311351 -409.99714 -409.99714 1.5474542e-08 1.0906324e-08 1.2240384e-08 2.3276917e-08 -409.99714 0 Loop time of 0.486814 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 = -409.996778657 -409.997141481 -409.997141481 Force two-norm initial, final = 0.284427 3.04816e-11 Force max component initial, final = 0.270041 1.99321e-11 Final line search alpha, max atom move = 1 1.99321e-11 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40768 | 0.40768 | 0.40768 | 0.0 | 83.74 Neigh | 0.014093 | 0.014093 | 0.014093 | 0.0 | 2.89 Comm | 0.015437 | 0.015437 | 0.015437 | 0.0 | 3.17 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.03 Modify | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.11 Other | | 0.04892 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 38 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 311351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311351 -409.98917 -409.98917 68.833943 19.975735 22.665642 163.86045 -409.98917 0 311400 -409.98925 -409.98925 0.73909954 3.4697777 -9.5130964 8.2606174 -409.98925 0 311500 -409.98925 -409.98925 0.23539991 0.034154381 0.23234388 0.43970147 -409.98925 0 311600 -409.98925 -409.98925 -0.27482265 -0.43544372 -0.22925982 -0.15976442 -409.98925 0 311700 -409.98925 -409.98925 -0.0058565844 0.064185654 -0.0076808876 -0.07407452 -409.98925 0 311800 -409.98925 -409.98925 0.00093321487 0.00083121084 0.0010469139 0.00092151981 -409.98925 0 311825 -409.98925 -409.98925 -0.0051236626 -0.0031511143 -0.0073448562 -0.0048750174 -409.98925 0 Loop time of 0.379306 on 1 procs for 474 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.98917205 -409.989249645 -409.989249645 Force two-norm initial, final = 0.145918 8.03827e-06 Force max component initial, final = 0.140331 6.2906e-06 Final line search alpha, max atom move = 1 6.2906e-06 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31861 | 0.31861 | 0.31861 | 0.0 | 84.00 Neigh | 0.010845 | 0.010845 | 0.010845 | 0.0 | 2.86 Comm | 0.012076 | 0.012076 | 0.012076 | 0.0 | 3.18 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.03 Modify | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.12 Other | | 0.03721 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 311825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311825 -409.99355 -409.99355 9.6400409 26.003096 -7.4735708 10.390598 -409.99355 0 311900 -409.99357 -409.99357 0.93884629 1.0245383 2.2700285 -0.47802793 -409.99357 0 312000 -409.99357 -409.99357 0.75676177 -0.73001174 2.3323015 0.66799559 -409.99357 0 312100 -409.99357 -409.99357 -0.10011098 -0.13019228 -0.13880919 -0.031331463 -409.99357 0 312200 -409.99357 -409.99357 0.0019714652 -0.0005174722 0.0024770457 0.0039548222 -409.99357 0 312300 -409.99357 -409.99357 2.2408075e-05 9.2562667e-06 4.0738308e-06 5.3894126e-05 -409.99357 0 312343 -409.99357 -409.99357 1.1149501e-05 1.9757845e-05 2.0488866e-06 1.1641772e-05 -409.99357 0 Loop time of 0.447057 on 1 procs for 518 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 = -409.993546778 -409.993568933 -409.993568933 Force two-norm initial, final = 0.033677 1.97898e-08 Force max component initial, final = 0.0222704 1.69215e-08 Final line search alpha, max atom move = 1 1.69215e-08 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38233 | 0.38233 | 0.38233 | 0.0 | 85.52 Neigh | 0.0039213 | 0.0039213 | 0.0039213 | 0.0 | 0.88 Comm | 0.013828 | 0.013828 | 0.013828 | 0.0 | 3.09 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.12 Other | | 0.04633 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 312343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312343 -410.00956 -410.00956 -56.773065 16.829426 -37.991172 -149.15745 -410.00956 0 312400 -410.00976 -410.00976 0.33501773 -2.9926244 -0.60554039 4.6032179 -410.00976 0 312500 -410.00976 -410.00976 -0.48687248 0.6405454 -1.3286237 -0.77253911 -410.00976 0 312600 -410.00976 -410.00976 -0.82126213 -0.48394607 -1.410205 -0.5696353 -410.00976 0 312700 -410.00976 -410.00976 0.33846883 0.47968605 0.15430057 0.38141987 -410.00976 0 312800 -410.00976 -410.00976 0.0036861762 -0.032577536 0.030396864 0.013239201 -410.00976 0 312900 -410.00976 -410.00976 0.00026771105 -0.00031690341 0.0019607225 -0.00084068591 -410.00976 0 313000 -410.00976 -410.00976 5.232171e-05 0.00013155202 0.00010497666 -7.9563558e-05 -410.00976 0 313100 -410.00976 -410.00976 1.451168e-08 -3.4059364e-06 3.703193e-06 -2.5372159e-07 -410.00976 0 313180 -410.00976 -410.00976 -1.6892411e-08 1.7968642e-09 8.6837419e-09 -6.1157838e-08 -410.00976 0 Loop time of 0.711232 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 = -410.009559973 -410.00976436 -410.00976436 Force two-norm initial, final = 0.147216 5.42939e-11 Force max component initial, final = 0.127747 5.23791e-11 Final line search alpha, max atom move = 1 5.23791e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60176 | 0.60176 | 0.60176 | 0.0 | 84.61 Neigh | 0.012046 | 0.012046 | 0.012046 | 0.0 | 1.69 Comm | 0.022436 | 0.022436 | 0.022436 | 0.0 | 3.15 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.00085068 | 0.00085068 | 0.00085068 | 0.0 | 0.12 Other | | 0.07398 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 313180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313180 -410.03675 -410.03675 -120.29661 13.959066 -67.850454 -306.99845 -410.03675 0 313200 -410.03731 -410.03731 -23.943809 -47.995915 -20.58006 -3.2554537 -410.03731 0 313300 -410.03736 -410.03736 8.1398185 8.1695037 5.8759078 10.374044 -410.03736 0 313400 -410.03736 -410.03736 0.63168343 0.90310567 1.0999007 -0.10795611 -410.03736 0 313500 -410.03736 -410.03736 0.37780292 0.48156667 0.76052345 -0.10868136 -410.03736 0 313600 -410.03736 -410.03736 0.049549382 0.45136488 -0.055449218 -0.24726751 -410.03736 0 313700 -410.03736 -410.03736 0.00069710144 -0.006738524 -0.0035188272 0.012348656 -410.03736 0 313800 -410.03736 -410.03736 0.0030883824 0.0032581074 0.0036858805 0.0023211593 -410.03736 0 313849 -410.03736 -410.03736 -0.0011077644 -0.0018684878 -0.00076273419 -0.00069207123 -410.03736 0 Loop time of 0.611416 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 = -410.036748782 -410.037358472 -410.037358472 Force two-norm initial, final = 0.289141 1.84623e-06 Force max component initial, final = 0.262917 1.59999e-06 Final line search alpha, max atom move = 1 1.59999e-06 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49792 | 0.49792 | 0.49792 | 0.0 | 81.44 Neigh | 0.032722 | 0.032722 | 0.032722 | 0.0 | 5.35 Comm | 0.019916 | 0.019916 | 0.019916 | 0.0 | 3.26 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.11 Other | | 0.06005 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 313849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313849 -410.07449 -410.07449 -162.77285 51.553373 -93.305415 -446.56651 -410.07449 0 313900 -410.07561 -410.07561 -20.836621 -34.043186 -10.898073 -17.568603 -410.07561 0 314000 -410.07564 -410.07564 -0.25819987 -0.054308444 -0.55208967 -0.16820151 -410.07564 0 314100 -410.07564 -410.07564 -0.013229548 0.0082706122 0.069273434 -0.11723269 -410.07564 0 314200 -410.07564 -410.07564 0.0063469865 -0.010286983 0.020439024 0.0088889182 -410.07564 0 314235 -410.07564 -410.07564 -0.0015881073 -0.0058921927 0.00030909118 0.00081877967 -410.07564 0 Loop time of 0.342047 on 1 procs for 386 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 = -410.074491942 -410.075638625 -410.075638625 Force two-norm initial, final = 0.417018 5.19341e-06 Force max component initial, final = 0.382403 5.04459e-06 Final line search alpha, max atom move = 1 5.04459e-06 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27565 | 0.27565 | 0.27565 | 0.0 | 80.59 Neigh | 0.021437 | 0.021437 | 0.021437 | 0.0 | 6.27 Comm | 0.011661 | 0.011661 | 0.011661 | 0.0 | 3.41 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.12 Other | | 0.03282 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 314235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314235 -410.12152 -410.12152 -181.87116 121.65966 -112.83949 -554.43366 -410.12152 0 314300 -410.12317 -410.12317 -5.9619181 -17.889036 -3.0066088 3.0098903 -410.12317 0 314400 -410.12321 -410.12321 -2.6338103 -1.8959003 -3.1662398 -2.8392908 -410.12321 0 314500 -410.12321 -410.12321 0.00077618055 -0.001755066 0.0016657863 0.0024178214 -410.12321 0 314600 -410.12321 -410.12321 5.4594374e-06 -0.0013209754 0.00092041367 0.00041694001 -410.12321 0 314700 -410.12321 -410.12321 5.2730965e-07 6.7126293e-07 5.5683193e-07 3.538341e-07 -410.12321 0 314787 -410.12321 -410.12321 -1.0780406e-08 -9.3239274e-09 -9.4299819e-09 -1.3587307e-08 -410.12321 0 Loop time of 0.494984 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 = -410.12152374 -410.123209054 -410.123209054 Force two-norm initial, final = 0.522242 1.88691e-11 Force max component initial, final = 0.474703 1.16344e-11 Final line search alpha, max atom move = 1 1.16344e-11 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40707 | 0.40707 | 0.40707 | 0.0 | 82.24 Neigh | 0.021985 | 0.021985 | 0.021985 | 0.0 | 4.44 Comm | 0.01609 | 0.01609 | 0.01609 | 0.0 | 3.25 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.02 Modify | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.12 Other | | 0.04914 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 47 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 314787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314787 -410.17547 -410.17547 -187.61856 189.95264 -128.53042 -624.27791 -410.17547 0 314800 -410.17726 -410.17726 -61.746765 -2.6425558 -144.46542 -38.132317 -410.17726 0 314900 -410.17757 -410.17757 7.2811176 6.7433655 11.658835 3.4411524 -410.17757 0 315000 -410.17757 -410.17757 0.47923453 1.7699171 -0.84906628 0.51685274 -410.17757 0 315100 -410.17757 -410.17757 0.03598115 0.021327441 0.055415788 0.03120022 -410.17757 0 315200 -410.17757 -410.17757 0.0003785483 -0.00092280279 0.001733397 0.00032505066 -410.17757 0 315300 -410.17757 -410.17757 1.0957609e-07 1.259248e-07 1.3252985e-07 7.0273628e-08 -410.17757 0 315400 -410.17757 -410.17757 5.0557617e-08 6.3640809e-08 1.0390998e-07 -1.5877938e-08 -410.17757 0 315433 -410.17757 -410.17757 4.620423e-09 6.9615264e-09 4.7815368e-09 2.1182059e-09 -410.17757 0 Loop time of 0.57876 on 1 procs for 646 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 = -410.175466631 -410.177570163 -410.177570163 Force two-norm initial, final = 0.597534 1.00797e-11 Force max component initial, final = 0.534416 5.95738e-12 Final line search alpha, max atom move = 1 5.95738e-12 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47599 | 0.47599 | 0.47599 | 0.0 | 82.24 Neigh | 0.025466 | 0.025466 | 0.025466 | 0.0 | 4.40 Comm | 0.018899 | 0.018899 | 0.018899 | 0.0 | 3.27 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.11 Other | | 0.05763 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 315433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315433 -410.23255 -410.23255 -187.09983 232.28944 -141.64599 -651.94294 -410.23255 0 315500 -410.2348 -410.2348 14.196511 13.811033 22.181863 6.5966361 -410.2348 0 315600 -410.23483 -410.23483 3.7346697 3.5116984 3.0307359 4.6615747 -410.23483 0 315700 -410.23483 -410.23483 -0.073080673 0.14924425 -0.14941143 -0.21907484 -410.23483 0 315800 -410.23483 -410.23483 0.020123789 -0.088778801 -0.054238445 0.20338861 -410.23483 0 315900 -410.23483 -410.23483 -8.0630044e-05 -0.00011691275 -0.00011192217 -1.3055212e-05 -410.23483 0 316000 -410.23483 -410.23483 -4.407715e-06 -5.4515749e-06 -8.0772807e-06 3.0571076e-07 -410.23483 0 316068 -410.23483 -410.23483 8.4432289e-09 1.6654896e-08 1.1776796e-09 7.4971116e-09 -410.23483 0 Loop time of 0.577756 on 1 procs for 635 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.232552605 -410.234831761 -410.234831761 Force two-norm initial, final = 0.632684 2.45267e-11 Force max component initial, final = 0.558005 1.42495e-11 Final line search alpha, max atom move = 1 1.42495e-11 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47536 | 0.47536 | 0.47536 | 0.0 | 82.28 Neigh | 0.025046 | 0.025046 | 0.025046 | 0.0 | 4.33 Comm | 0.018725 | 0.018725 | 0.018725 | 0.0 | 3.24 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.12 Other | | 0.05782 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 316068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316068 -410.28757 -410.28757 -174.35661 251.32144 -149.38779 -625.00349 -410.28757 0 316100 -410.28954 -410.28954 10.109304 6.7770247 10.312559 13.238328 -410.28954 0 316200 -410.28964 -410.28964 0.55465614 -12.3319 8.1794603 5.8164077 -410.28964 0 316300 -410.28965 -410.28965 0.020337923 -0.067126465 -0.13667148 0.26481172 -410.28965 0 316400 -410.28965 -410.28965 0.081823884 0.037543685 0.12086433 0.087063644 -410.28965 0 316500 -410.28965 -410.28965 0.0025257201 0.0007921048 0.0056378417 0.0011472138 -410.28965 0 316600 -410.28965 -410.28965 2.3358145e-07 1.4234497e-05 8.0609213e-06 -2.1594674e-05 -410.28965 0 316700 -410.28965 -410.28965 -1.9753636e-08 -2.8073383e-07 2.1021058e-07 1.1262341e-08 -410.28965 0 316759 -410.28965 -410.28965 -1.8817623e-08 -8.2234444e-09 -2.1068367e-08 -2.7161058e-08 -410.28965 0 Loop time of 0.598258 on 1 procs for 691 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 = -410.287570341 -410.289645472 -410.289645472 Force two-norm initial, final = 0.615983 3.03362e-11 Force max component initial, final = 0.534857 2.32474e-11 Final line search alpha, max atom move = 1 2.32474e-11 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49683 | 0.49683 | 0.49683 | 0.0 | 83.05 Neigh | 0.022368 | 0.022368 | 0.022368 | 0.0 | 3.74 Comm | 0.019375 | 0.019375 | 0.019375 | 0.0 | 3.24 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.03 Modify | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 0.11 Other | | 0.05884 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 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 : 316759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316759 -410.33392 -410.33392 -137.92271 254.58226 -144.76123 -523.58915 -410.33392 0 316800 -410.33528 -410.33528 -39.375271 -2.4184038 -110.18696 -5.52045 -410.33528 0 316900 -410.33535 -410.33535 -0.073627483 -1.3337502 0.68574624 0.42712152 -410.33535 0 317000 -410.33535 -410.33535 0.582939 0.72824802 1.2043015 -0.18373248 -410.33535 0 317100 -410.33536 -410.33536 0.498224 1.0480203 -0.51097779 0.95762948 -410.33536 0 317200 -410.33536 -410.33536 0.012325452 0.014322645 0.011986617 0.010667094 -410.33536 0 317300 -410.33536 -410.33536 -5.2346907e-05 0.00038826839 -9.8655054e-05 -0.00044665406 -410.33536 0 317400 -410.33536 -410.33536 -5.4895126e-06 -1.0032225e-05 -4.8216409e-05 4.1780096e-05 -410.33536 0 317500 -410.33536 -410.33536 -1.2928432e-07 1.5770847e-06 1.6299104e-06 -3.5948481e-06 -410.33536 0 317544 -410.33536 -410.33536 -4.1642334e-08 -5.7281821e-08 -7.1099125e-08 3.4539429e-09 -410.33536 0 Loop time of 0.697493 on 1 procs for 785 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 = -410.333916333 -410.335355115 -410.335355115 Force two-norm initial, final = 0.533149 7.86468e-11 Force max component initial, final = 0.448001 6.0834e-11 Final line search alpha, max atom move = 1 6.0834e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58329 | 0.58329 | 0.58329 | 0.0 | 83.63 Neigh | 0.021897 | 0.021897 | 0.021897 | 0.0 | 3.14 Comm | 0.022199 | 0.022199 | 0.022199 | 0.0 | 3.18 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00075865 | 0.00075865 | 0.00075865 | 0.0 | 0.11 Other | | 0.0692 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 317544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317544 -410.36409 -410.36409 -73.680244 239.83034 -125.05921 -335.81186 -410.36409 0 317600 -410.36466 -410.36466 -16.659597 -10.106734 -21.453642 -18.418414 -410.36466 0 317700 -410.36469 -410.36469 1.3078974 2.6242223 -0.061439029 1.3609088 -410.36469 0 317800 -410.36469 -410.36469 1.6317736 0.10208134 3.7193202 1.0739193 -410.36469 0 317900 -410.36469 -410.36469 0.51714901 0.33086997 0.20326823 1.0173088 -410.36469 0 318000 -410.36469 -410.36469 -0.0093856991 0.070368366 0.10653061 -0.20505607 -410.36469 0 318100 -410.36469 -410.36469 -0.00013534729 -0.0024823309 0.0020271602 4.9128865e-05 -410.36469 0 318200 -410.36469 -410.36469 -3.122033e-07 -1.1638841e-06 -1.6464443e-06 1.8737185e-06 -410.36469 0 318255 -410.36469 -410.36469 -1.6330283e-07 -4.3842844e-07 1.1263348e-08 -6.2743412e-08 -410.36469 0 Loop time of 0.631545 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 = -410.364091606 -410.364686452 -410.364686452 Force two-norm initial, final = 0.379807 1.2065e-09 Force max component initial, final = 0.287298 3.74978e-10 Final line search alpha, max atom move = 1 3.74978e-10 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52971 | 0.52971 | 0.52971 | 0.0 | 83.88 Neigh | 0.016673 | 0.016673 | 0.016673 | 0.0 | 2.64 Comm | 0.020633 | 0.020633 | 0.020633 | 0.0 | 3.27 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00075173 | 0.00075173 | 0.00075173 | 0.0 | 0.12 Other | | 0.06363 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 318255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318255 -410.37138 -410.37138 11.949485 201.35946 -93.920379 -71.590626 -410.37138 0 318300 -410.37144 -410.37144 0.64038497 -8.0919908 2.8742386 7.1389071 -410.37144 0 318400 -410.37145 -410.37145 -0.56715816 0.2162113 -1.0911798 -0.82650596 -410.37145 0 318500 -410.37145 -410.37145 -0.27286974 -0.23187536 -0.32171466 -0.26501919 -410.37145 0 318600 -410.37145 -410.37145 -0.94968229 -1.1915766 -1.5851312 -0.072339008 -410.37145 0 318700 -410.37145 -410.37145 -0.01542607 -0.25798401 0.15384345 0.057862351 -410.37145 0 318800 -410.37145 -410.37145 -0.015642414 0.00036888349 -0.031145341 -0.016150785 -410.37145 0 318900 -410.37145 -410.37145 -0.00012839433 0.00059482772 -0.00019157624 -0.00078843447 -410.37145 0 319000 -410.37145 -410.37145 -2.6404567e-06 -2.7548244e-06 -2.7904769e-06 -2.3760689e-06 -410.37145 0 319100 -410.37145 -410.37145 -8.8864491e-09 2.4888071e-10 -1.1051653e-08 -1.5856574e-08 -410.37145 0 319170 -410.37145 -410.37145 3.4079776e-09 1.4165777e-09 4.7335516e-10 8.334e-09 -410.37145 0 Loop time of 0.739845 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 = -410.371377415 -410.371446169 -410.371446169 Force two-norm initial, final = 0.201478 7.85648e-12 Force max component initial, final = 0.172258 7.12996e-12 Final line search alpha, max atom move = 1 7.12996e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63713 | 0.63713 | 0.63713 | 0.0 | 86.12 Neigh | 0.0051284 | 0.0051284 | 0.0051284 | 0.0 | 0.69 Comm | 0.022633 | 0.022633 | 0.022633 | 0.0 | 3.06 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.03 Modify | 0.00090837 | 0.00090837 | 0.00090837 | 0.0 | 0.12 Other | | 0.07386 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 319170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319170 -410.35225 -410.35225 104.5817 137.4536 -59.059228 235.35072 -410.35225 0 319200 -410.3526 -410.3526 15.739719 9.3454906 17.38219 20.491477 -410.3526 0 319300 -410.35262 -410.35262 -0.56286373 -0.95510131 0.008680003 -0.74216987 -410.35262 0 319400 -410.35262 -410.35262 -0.27075733 -0.42436477 0.1357694 -0.52367661 -410.35262 0 319500 -410.35262 -410.35262 0.24996885 0.23021462 0.14127705 0.37841488 -410.35262 0 319600 -410.35262 -410.35262 -0.00038761864 -0.00049191345 -0.0014906663 0.00081972383 -410.35262 0 319700 -410.35262 -410.35262 -0.00035399321 -0.00074696687 9.8517165e-05 -0.00041352993 -410.35262 0 319800 -410.35262 -410.35262 -5.7826124e-08 -1.0291188e-06 5.9894295e-07 2.5669752e-07 -410.35262 0 319897 -410.35262 -410.35262 1.8550598e-09 -1.8724905e-09 1.2300509e-08 -4.8628394e-09 -410.35262 0 Loop time of 0.640946 on 1 procs for 727 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.352253617 -410.352619355 -410.352619355 Force two-norm initial, final = 0.251406 1.42095e-11 Force max component initial, final = 0.201338 1.05245e-11 Final line search alpha, max atom move = 1 1.05245e-11 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54171 | 0.54171 | 0.54171 | 0.0 | 84.52 Neigh | 0.013361 | 0.013361 | 0.013361 | 0.0 | 2.08 Comm | 0.020475 | 0.020475 | 0.020475 | 0.0 | 3.19 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00074649 | 0.00074649 | 0.00074649 | 0.0 | 0.12 Other | | 0.06452 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 319897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319897 -410.30797 -410.30797 186.98734 53.756152 -28.39722 535.60309 -410.30797 0 319900 -410.30836 -410.30836 515.23601 226.44295 354.86138 964.40369 -410.30836 0 320000 -410.30949 -410.30949 -9.7550678 -2.0438713 4.6120839 -31.833416 -410.30949 0 320100 -410.3095 -410.3095 -0.020979487 -0.02892399 0.058255384 -0.092269855 -410.3095 0 320200 -410.3095 -410.3095 -0.013246551 -0.062612588 0.0004592221 0.022413712 -410.3095 0 320300 -410.3095 -410.3095 -0.00011658867 -0.0014016108 -0.0028503523 0.0039021971 -410.3095 0 320396 -410.3095 -410.3095 -1.5155805e-05 -2.1074705e-05 -1.115124e-05 -1.3241469e-05 -410.3095 0 Loop time of 0.47129 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 = -410.307971228 -410.309497708 -410.309497708 Force two-norm initial, final = 0.488909 2.39669e-08 Force max component initial, final = 0.458235 1.80341e-08 Final line search alpha, max atom move = 1 1.80341e-08 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38113 | 0.38113 | 0.38113 | 0.0 | 80.87 Neigh | 0.027565 | 0.027565 | 0.027565 | 0.0 | 5.85 Comm | 0.015551 | 0.015551 | 0.015551 | 0.0 | 3.30 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 0.11 Other | | 0.04641 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 320396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320396 -410.24387 -410.24387 243.34703 -40.943041 -7.6855941 778.66973 -410.24387 0 320400 -410.2453 -410.2453 -593.20467 -912.83094 -1184.9058 318.1227 -410.2453 0 320500 -410.2469 -410.2469 13.599215 5.47682 11.151016 24.169808 -410.2469 0 320600 -410.2469 -410.2469 1.3097677 1.1105943 2.9253643 -0.10665548 -410.2469 0 320700 -410.2469 -410.2469 1.4212724 0.45555296 1.098867 2.7093973 -410.2469 0 320800 -410.2469 -410.2469 -0.31802561 -0.43495506 0.11441824 -0.63354002 -410.2469 0 320900 -410.2469 -410.2469 -0.18267848 0.39698466 -0.68765131 -0.25736879 -410.2469 0 321000 -410.2469 -410.2469 -0.15235071 -0.2525521 -0.06152786 -0.14297218 -410.2469 0 321100 -410.2469 -410.2469 0.00061374837 -0.13589486 0.30904666 -0.17131056 -410.2469 0 321200 -410.2469 -410.2469 0.015446254 0.014816619 0.013228235 0.018293909 -410.2469 0 321300 -410.2469 -410.2469 0.00013186479 -4.3639052e-05 -0.00022004816 0.00065928158 -410.2469 0 321400 -410.2469 -410.2469 4.3932022e-07 -2.7445794e-06 3.9435907e-06 1.1894939e-07 -410.2469 0 321500 -410.2469 -410.2469 2.0085035e-09 -4.7431577e-09 1.3656116e-08 -2.8874477e-09 -410.2469 0 Loop time of 0.961648 on 1 procs for 1104 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 = -410.243873273 -410.246904619 -410.246904619 Force two-norm initial, final = 0.706094 7.13471e-11 Force max component initial, final = 0.666287 1.85965e-11 Final line search alpha, max atom move = 1 1.85965e-11 Iterations, force evaluations = 1104 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80727 | 0.80727 | 0.80727 | 0.0 | 83.95 Neigh | 0.027291 | 0.027291 | 0.027291 | 0.0 | 2.84 Comm | 0.030652 | 0.030652 | 0.030652 | 0.0 | 3.19 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.02 Modify | 0.0010769 | 0.0010769 | 0.0010769 | 0.0 | 0.11 Other | | 0.09513 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 321500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321500 -410.16692 -410.16692 267.89474 -134.95068 1.8441096 936.79079 -410.16692 0 321600 -410.17115 -410.17115 -24.013437 -18.538157 -35.693081 -17.809072 -410.17115 0 321700 -410.17116 -410.17116 -0.584053 -1.0625196 1.1387186 -1.828358 -410.17116 0 321800 -410.17116 -410.17116 -0.33546627 -0.26224843 -0.60677955 -0.13737083 -410.17116 0 321900 -410.17116 -410.17116 0.16209898 0.16451006 0.19525676 0.12653013 -410.17116 0 322000 -410.17116 -410.17116 3.41898e-06 -0.0001584416 5.1524927e-05 0.00011717361 -410.17116 0 322100 -410.17116 -410.17116 -7.3225874e-06 -5.3880731e-06 -4.1222502e-06 -1.2457439e-05 -410.17116 0 322187 -410.17116 -410.17116 5.8626403e-08 4.8361407e-08 6.4168892e-08 6.334891e-08 -410.17116 0 Loop time of 0.61783 on 1 procs for 687 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 = -410.166921668 -410.171157251 -410.171157251 Force two-norm initial, final = 0.855864 1.03542e-10 Force max component initial, final = 0.801736 5.49281e-11 Final line search alpha, max atom move = 1 5.49281e-11 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51121 | 0.51121 | 0.51121 | 0.0 | 82.74 Neigh | 0.025004 | 0.025004 | 0.025004 | 0.0 | 4.05 Comm | 0.019846 | 0.019846 | 0.019846 | 0.0 | 3.21 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00070834 | 0.00070834 | 0.00070834 | 0.0 | 0.11 Other | | 0.06094 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 322187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322187 -410.08365 -410.08365 273.88107 -205.31052 7.1248124 1019.8289 -410.08365 0 322200 -410.08779 -410.08779 -46.497636 79.164592 -89.82901 -128.82849 -410.08779 0 322300 -410.08851 -410.08851 -2.9818805 -16.185157 -14.649626 21.889142 -410.08851 0 322400 -410.08852 -410.08852 -0.079342888 0.0048420186 -0.21744366 -0.025427024 -410.08852 0 322482 -410.08852 -410.08852 -0.055529226 -0.021780606 -0.086259957 -0.058547115 -410.08852 0 Loop time of 0.273614 on 1 procs for 295 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 = -410.083649588 -410.088515909 -410.088515909 Force two-norm initial, final = 0.939222 0.000103321 Force max component initial, final = 0.872983 7.38528e-05 Final line search alpha, max atom move = 1 7.38528e-05 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2137 | 0.2137 | 0.2137 | 0.0 | 78.10 Neigh | 0.025356 | 0.025356 | 0.025356 | 0.0 | 9.27 Comm | 0.0092344 | 0.0092344 | 0.0092344 | 0.0 | 3.37 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.03 Modify | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.12 Other | | 0.02494 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 322482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322482 -409.99983 -409.99983 279.45854 -228.9302 16.419751 1050.8861 -409.99983 0 322500 -410.00429 -410.00429 -211.178 -335.78491 -24.551644 -273.19744 -410.00429 0 322600 -410.00479 -410.00479 -16.381214 -22.873147 -1.2173079 -25.053187 -410.00479 0 322700 -410.00481 -410.00481 -1.0867599 -4.128736 -1.8693433 2.7377995 -410.00481 0 322800 -410.00481 -410.00481 1.5762 1.4473693 1.463352 1.8178788 -410.00481 0 322900 -410.00481 -410.00481 0.020199646 0.018075144 0.015974411 0.026549385 -410.00481 0 323000 -410.00481 -410.00481 9.1879864e-05 0.00020914278 -0.00014727394 0.00021377075 -410.00481 0 323009 -410.00481 -410.00481 -2.9623746e-06 2.1722743e-05 5.4527247e-05 -8.5137113e-05 -410.00481 0 Loop time of 0.476041 on 1 procs for 527 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.999830463 -410.004809558 -410.004809558 Force two-norm initial, final = 0.969168 8.92282e-08 Force max component initial, final = 0.899763 7.28789e-08 Final line search alpha, max atom move = 1 7.28789e-08 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37005 | 0.37005 | 0.37005 | 0.0 | 77.74 Neigh | 0.045403 | 0.045403 | 0.045403 | 0.0 | 9.54 Comm | 0.016357 | 0.016357 | 0.016357 | 0.0 | 3.44 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.03 Modify | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.11 Other | | 0.04359 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 106 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 323009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323009 -409.92067 -409.92067 287.47209 -205.43904 29.021237 1038.8341 -409.92067 0 323100 -409.92529 -409.92529 -15.500056 -14.097455 -35.886516 3.4838034 -409.92529 0 323200 -409.92533 -409.92533 0.75138305 1.5988294 0.7431129 -0.087793175 -409.92533 0 323300 -409.92533 -409.92533 0.71873799 2.2837471 -0.98649315 0.85896007 -409.92533 0 323400 -409.92533 -409.92533 0.072759787 0.12746233 0.090774576 4.2457722e-05 -409.92533 0 323500 -409.92533 -409.92533 -0.010551482 -0.0016031514 -0.014847159 -0.015204137 -409.92533 0 323600 -409.92533 -409.92533 -2.1338546e-06 1.2127104e-05 -9.7140508e-06 -8.8146176e-06 -409.92533 0 323700 -409.92533 -409.92533 -1.5678856e-07 -7.0626285e-08 -3.1659648e-07 -8.3142913e-08 -409.92533 0 323782 -409.92533 -409.92533 -2.3499082e-08 -2.0133214e-08 -4.5281596e-08 -5.0824372e-09 -409.92533 0 Loop time of 0.70377 on 1 procs for 773 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.920666387 -409.925334534 -409.925334534 Force two-norm initial, final = 0.952404 4.28963e-11 Force max component initial, final = 0.889649 3.87871e-11 Final line search alpha, max atom move = 1 3.87871e-11 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57104 | 0.57104 | 0.57104 | 0.0 | 81.14 Neigh | 0.040276 | 0.040276 | 0.040276 | 0.0 | 5.72 Comm | 0.023098 | 0.023098 | 0.023098 | 0.0 | 3.28 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00079823 | 0.00079823 | 0.00079823 | 0.0 | 0.11 Other | | 0.0684 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 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 : 323782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323782 -409.85038 -409.85038 286.81102 -155.41156 36.760704 979.08392 -409.85038 0 323800 -409.85388 -409.85388 -8.0113872 58.00333 29.673831 -111.71132 -409.85388 0 323900 -409.85437 -409.85437 -3.3920057 -15.691962 5.4833555 0.03258976 -409.85437 0 324000 -409.85437 -409.85437 -2.0593634 -3.9880226 -0.35052847 -1.8395392 -409.85437 0 324100 -409.85437 -409.85437 -0.98177896 -1.0734418 -2.2979574 0.42606234 -409.85437 0 324200 -409.85437 -409.85437 -0.19983723 -0.057460645 -0.30254862 -0.23950242 -409.85437 0 324300 -409.85437 -409.85437 -0.1915688 -0.18665342 -0.24571428 -0.14233869 -409.85437 0 324400 -409.85437 -409.85437 -0.16079339 -0.23999958 -0.071622732 -0.17075785 -409.85437 0 324465 -409.85437 -409.85437 0.041134933 0.037834332 0.033381957 0.052188512 -409.85437 0 Loop time of 0.592782 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 = -409.850377973 -409.854374716 -409.854374716 Force two-norm initial, final = 0.890099 6.36342e-05 Force max component initial, final = 0.838686 4.46987e-05 Final line search alpha, max atom move = 1 4.46987e-05 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49446 | 0.49446 | 0.49446 | 0.0 | 83.41 Neigh | 0.019606 | 0.019606 | 0.019606 | 0.0 | 3.31 Comm | 0.019302 | 0.019302 | 0.019302 | 0.0 | 3.26 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.11 Other | | 0.05859 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 324465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324465 -409.79146 -409.79146 266.03045 -103.48894 32.774596 868.8057 -409.79146 0 324500 -409.79436 -409.79436 4.3579623 4.0144945 10.817604 -1.7582116 -409.79436 0 324600 -409.79453 -409.79453 0.67635051 0.97487651 -0.12128862 1.1754636 -409.79453 0 324700 -409.79453 -409.79453 -0.52825903 -0.70326502 -2.67704 1.7955279 -409.79453 0 324800 -409.79453 -409.79453 -0.035155955 -0.041393042 -0.045291023 -0.018783801 -409.79453 0 324832 -409.79453 -409.79453 0.00097661372 0.011609359 -0.0059118849 -0.0027676325 -409.79453 0 Loop time of 0.338585 on 1 procs for 367 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 = -409.791457855 -409.794527305 -409.794527305 Force two-norm initial, final = 0.784437 1.3414e-05 Force max component initial, final = 0.74441 9.95056e-06 Final line search alpha, max atom move = 1 9.95056e-06 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26416 | 0.26416 | 0.26416 | 0.0 | 78.02 Neigh | 0.030697 | 0.030697 | 0.030697 | 0.0 | 9.07 Comm | 0.011601 | 0.011601 | 0.011601 | 0.0 | 3.43 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.03 Modify | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.12 Other | | 0.03162 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 65 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 324832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324832 -409.74446 -409.74446 222.5926 -69.672367 17.993664 719.45651 -409.74446 0 324900 -409.74651 -409.74651 -0.058359644 3.1821151 -3.6993488 0.34215468 -409.74651 0 325000 -409.74653 -409.74653 0.70052331 1.0711942 1.6465908 -0.61621515 -409.74653 0 325100 -409.74653 -409.74653 -0.28518949 0.57467855 -1.3336155 -0.096631531 -409.74653 0 325200 -409.74653 -409.74653 0.012174805 0.024882139 0.024376459 -0.012734182 -409.74653 0 325300 -409.74653 -409.74653 -0.00017725317 -0.0004489641 -0.00049184222 0.00040904682 -409.74653 0 325400 -409.74653 -409.74653 4.5352271e-09 -1.4012905e-06 9.6895981e-07 4.4593637e-07 -409.74653 0 325484 -409.74653 -409.74653 -3.9020212e-09 -3.8645933e-09 -3.8559399e-09 -3.9855303e-09 -409.74653 0 Loop time of 0.554772 on 1 procs for 652 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 = -409.744458024 -409.746530653 -409.746530653 Force two-norm initial, final = 0.647021 6.77835e-12 Force max component initial, final = 0.616592 3.41542e-12 Final line search alpha, max atom move = 1 3.41542e-12 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45473 | 0.45473 | 0.45473 | 0.0 | 81.97 Neigh | 0.02692 | 0.02692 | 0.02692 | 0.0 | 4.85 Comm | 0.018056 | 0.018056 | 0.018056 | 0.0 | 3.25 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.12 Other | | 0.05432 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 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 : 325484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325484 -409.70895 -409.70895 168.49873 -49.868109 2.9150718 552.44924 -409.70895 0 325500 -409.70999 -409.70999 -12.678791 -3.5085765 -8.9319769 -25.59582 -409.70999 0 325600 -409.71015 -409.71015 6.994708 7.6356993 12.727152 0.62127246 -409.71015 0 325700 -409.71015 -409.71015 1.7158414 3.4188711 0.66561705 1.0630362 -409.71015 0 325800 -409.71015 -409.71015 0.33607818 1.209918 -0.78976545 0.58808201 -409.71015 0 325900 -409.71015 -409.71015 -0.010397311 -0.016937339 -0.0044929873 -0.0097616056 -409.71015 0 326000 -409.71015 -409.71015 -0.0013261459 -0.0010987756 -0.0018611874 -0.0010184746 -409.71015 0 326100 -409.71015 -409.71015 -8.8281773e-05 -0.00011259864 -2.1447918e-05 -0.00013079876 -409.71015 0 326200 -409.71015 -409.71015 -8.2585172e-09 -2.6595451e-08 4.7318261e-09 -2.9119266e-09 -409.71015 0 326300 -409.71015 -409.71015 -3.4887978e-08 6.5829021e-09 -6.0727739e-08 -5.0519096e-08 -409.71015 0 326332 -409.71015 -409.71015 -8.102686e-09 -6.4863213e-09 -8.2251069e-09 -9.5966298e-09 -409.71015 0 Loop time of 0.715371 on 1 procs for 848 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.708947784 -409.710150716 -409.710150716 Force two-norm initial, final = 0.495645 1.32026e-11 Force max component initial, final = 0.473559 8.2257e-12 Final line search alpha, max atom move = 1 8.2257e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59786 | 0.59786 | 0.59786 | 0.0 | 83.57 Neigh | 0.022731 | 0.022731 | 0.022731 | 0.0 | 3.18 Comm | 0.022878 | 0.022878 | 0.022878 | 0.0 | 3.20 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.03 Modify | 0.00082445 | 0.00082445 | 0.00082445 | 0.0 | 0.12 Other | | 0.07085 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 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 : 326332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326332 -409.68491 -409.68491 114.66884 -32.602229 -4.2407242 380.84947 -409.68491 0 326400 -409.68545 -409.68545 0.83565343 5.141134 2.9120845 -5.5462582 -409.68545 0 326500 -409.68546 -409.68546 0.4438541 0.27978213 0.094811998 0.95696816 -409.68546 0 326600 -409.68546 -409.68546 -0.10969302 -0.13636111 0.030836145 -0.22355411 -409.68546 0 326700 -409.68546 -409.68546 -0.0053524117 -0.0055697629 -0.0056176946 -0.0048697777 -409.68546 0 326800 -409.68546 -409.68546 -1.1510603e-05 3.197144e-06 -7.4683296e-07 -3.698212e-05 -409.68546 0 326889 -409.68546 -409.68546 4.5425626e-09 3.7960027e-09 3.5842972e-09 6.2473881e-09 -409.68546 0 Loop time of 0.493228 on 1 procs for 557 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.684905354 -409.685461826 -409.685461826 Force two-norm initial, final = 0.340777 1.06294e-11 Force max component initial, final = 0.326515 5.35585e-12 Final line search alpha, max atom move = 1 5.35585e-12 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41028 | 0.41028 | 0.41028 | 0.0 | 83.18 Neigh | 0.016795 | 0.016795 | 0.016795 | 0.0 | 3.41 Comm | 0.015747 | 0.015747 | 0.015747 | 0.0 | 3.19 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.03 Modify | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.11 Other | | 0.04972 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 326889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326889 -409.67316 -409.67316 65.23008 -9.8556223 -3.9488434 209.49471 -409.67316 0 326900 -409.67329 -409.67329 11.530417 8.8649593 12.517256 13.209036 -409.67329 0 327000 -409.67332 -409.67332 -0.21974048 -1.7650816 -0.49326721 1.5991274 -409.67332 0 327100 -409.67332 -409.67332 -0.090846271 -0.22037421 0.21649988 -0.26866449 -409.67332 0 327200 -409.67332 -409.67332 -0.00054882796 -0.0085891776 -0.0044004432 0.011343137 -409.67332 0 327300 -409.67332 -409.67332 -3.6264597e-06 -8.6461349e-06 -3.4049175e-07 -1.8927524e-06 -409.67332 0 327400 -409.67332 -409.67332 2.0471203e-09 3.907577e-10 1.3042736e-09 4.4463295e-09 -409.67332 0 327439 -409.67332 -409.67332 4.8471283e-09 1.9532949e-09 4.2891581e-09 8.298932e-09 -409.67332 0 Loop time of 0.463758 on 1 procs for 550 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.673164981 -409.673322991 -409.673322991 Force two-norm initial, final = 0.186137 8.29547e-12 Force max component initial, final = 0.179626 7.11554e-12 Final line search alpha, max atom move = 1 7.11554e-12 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39037 | 0.39037 | 0.39037 | 0.0 | 84.17 Neigh | 0.01036 | 0.01036 | 0.01036 | 0.0 | 2.23 Comm | 0.015575 | 0.015575 | 0.015575 | 0.0 | 3.36 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.03 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.13 Other | | 0.04674 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 327439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327439 -409.67452 -409.67452 21.277287 23.446118 -0.023335955 40.40908 -409.67452 0 327500 -409.67453 -409.67453 -2.3632537 -3.0869079 0.80703878 -4.8098919 -409.67453 0 327600 -409.67453 -409.67453 -0.28973644 -0.90938623 -0.37768828 0.41786519 -409.67453 0 327700 -409.67453 -409.67453 -0.15147587 -0.30455659 -0.11844807 -0.031422935 -409.67453 0 327800 -409.67453 -409.67453 0.070732776 0.36335669 -0.18550035 0.034341987 -409.67453 0 327900 -409.67453 -409.67453 -0.0018634123 -0.0014105022 -0.0016690939 -0.0025106409 -409.67453 0 328000 -409.67453 -409.67453 0.00012013048 0.00010618247 0.00012418228 0.0001300267 -409.67453 0 328100 -409.67453 -409.67453 -2.6647025e-06 -6.7372006e-06 4.4224819e-07 -1.6991553e-06 -409.67453 0 328200 -409.67453 -409.67453 -5.3085555e-08 -7.1417067e-08 -5.0028481e-08 -3.7811117e-08 -409.67453 0 328288 -409.67453 -409.67453 -1.4769221e-08 9.1946522e-10 -2.5247669e-08 -1.9979459e-08 -409.67453 0 Loop time of 0.657259 on 1 procs for 849 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 = -409.674520598 -409.674532198 -409.674532198 Force two-norm initial, final = 0.0420665 2.86067e-11 Force max component initial, final = 0.0346498 2.16498e-11 Final line search alpha, max atom move = 1 2.16498e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56631 | 0.56631 | 0.56631 | 0.0 | 86.16 Neigh | 0.0031738 | 0.0031738 | 0.0031738 | 0.0 | 0.48 Comm | 0.020384 | 0.020384 | 0.020384 | 0.0 | 3.10 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.12 Other | | 0.06646 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 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 : 328288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328288 -409.68861 -409.68861 -25.79025 49.415704 3.5539662 -130.34042 -409.68861 0 328300 -409.68871 -409.68871 -0.25877529 -0.18382627 -6.6456178 6.0531182 -409.68871 0 328400 -409.68873 -409.68873 -1.3897052 1.8566492 -3.1548322 -2.8709327 -409.68873 0 328500 -409.68873 -409.68873 0.022496473 -0.24777605 0.063614186 0.25165128 -409.68873 0 328600 -409.68873 -409.68873 -0.012748226 0.19490479 0.09575193 -0.32890139 -409.68873 0 328700 -409.68873 -409.68873 -0.0017004201 0.0029335526 0.0022400764 -0.010274889 -409.68873 0 328800 -409.68873 -409.68873 -5.5439297e-06 0.00023813748 -0.0002551054 3.3613175e-07 -409.68873 0 328900 -409.68873 -409.68873 -2.7341518e-07 9.1148626e-07 -4.3590574e-06 2.6273256e-06 -409.68873 0 329000 -409.68873 -409.68873 -1.3857227e-08 -1.8114311e-08 -1.2538833e-08 -1.0918536e-08 -409.68873 0 329034 -409.68873 -409.68873 -2.0721935e-08 -9.3067517e-09 -2.1337993e-08 -3.152106e-08 -409.68873 0 Loop time of 0.636244 on 1 procs for 746 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.688612002 -409.688725661 -409.688725661 Force two-norm initial, final = 0.127968 3.55422e-11 Force max component initial, final = 0.111766 2.70296e-11 Final line search alpha, max atom move = 1 2.70296e-11 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54228 | 0.54228 | 0.54228 | 0.0 | 85.23 Neigh | 0.0074847 | 0.0074847 | 0.0074847 | 0.0 | 1.18 Comm | 0.019857 | 0.019857 | 0.019857 | 0.0 | 3.12 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.03 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.12 Other | | 0.0657 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 329034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329034 -409.71411 -409.71411 -82.18929 57.672116 3.2247711 -307.46476 -409.71411 0 329100 -409.71457 -409.71457 2.2520814 2.1307942 -7.878237 12.503687 -409.71457 0 329200 -409.71458 -409.71458 1.755514 1.574782 1.5662254 2.1255345 -409.71458 0 329300 -409.71458 -409.71458 0.24245091 -0.76643732 0.0096430797 1.484147 -409.71458 0 329400 -409.71458 -409.71458 0.096086718 0.79425672 0.088414517 -0.59441109 -409.71458 0 329494 -409.71458 -409.71458 0.0071668903 0.014126835 0.011220988 -0.0038471519 -409.71458 0 Loop time of 0.430162 on 1 procs for 460 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 = -409.714109268 -409.714581642 -409.714581642 Force two-norm initial, final = 0.282592 1.67411e-05 Force max component initial, final = 0.26364 1.21118e-05 Final line search alpha, max atom move = 1 1.21118e-05 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33897 | 0.33897 | 0.33897 | 0.0 | 78.80 Neigh | 0.034059 | 0.034059 | 0.034059 | 0.0 | 7.92 Comm | 0.014834 | 0.014834 | 0.014834 | 0.0 | 3.45 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.12 Other | | 0.0417 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 329494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329494 -409.75009 -409.75009 -145.67873 59.875681 -4.6355313 -492.27633 -409.75009 0 329500 -409.75089 -409.75089 66.053405 31.601923 138.07227 28.486016 -409.75089 0 329600 -409.7512 -409.7512 0.2843576 1.1258571 -0.66482278 0.39203854 -409.7512 0 329700 -409.7512 -409.7512 -0.052080274 -0.49419968 -0.0079958845 0.34595475 -409.7512 0 329800 -409.7512 -409.7512 0.0054765875 0.0095784859 0.024241569 -0.017390293 -409.7512 0 329900 -409.7512 -409.7512 0.00091669683 0.0011355687 0.00068203935 0.00093248245 -409.7512 0 329907 -409.7512 -409.7512 -3.7960107e-08 -9.4691763e-06 9.3933896e-06 -3.8093663e-08 -409.7512 0 Loop time of 0.383514 on 1 procs for 413 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.750094359 -409.751200862 -409.751200862 Force two-norm initial, final = 0.445199 1.76374e-08 Force max component initial, final = 0.422075 8.11727e-09 Final line search alpha, max atom move = 1 8.11727e-09 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3092 | 0.3092 | 0.3092 | 0.0 | 80.62 Neigh | 0.021349 | 0.021349 | 0.021349 | 0.0 | 5.57 Comm | 0.012776 | 0.012776 | 0.012776 | 0.0 | 3.33 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.03 Modify | 0.00043869 | 0.00043869 | 0.00043869 | 0.0 | 0.11 Other | | 0.03965 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 329907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329907 -409.79692 -409.79692 -212.5141 62.828312 -20.295514 -680.07511 -409.79692 0 330000 -409.79894 -409.79894 15.577279 16.056905 20.071249 10.603684 -409.79894 0 330100 -409.79894 -409.79894 -0.79610226 0.073941196 1.1184783 -3.5807263 -409.79894 0 330200 -409.79894 -409.79894 -0.47182695 -1.6386493 1.1873946 -0.96422614 -409.79894 0 330300 -409.79894 -409.79894 0.12911592 0.12159349 0.15220874 0.11354553 -409.79894 0 330400 -409.79894 -409.79894 0.0010633267 -5.5575571e-05 -0.00514318 0.0083887357 -409.79894 0 330500 -409.79894 -409.79894 9.4970704e-08 -1.1855659e-06 6.5078653e-06 -5.0373873e-06 -409.79894 0 330600 -409.79894 -409.79894 -2.8160916e-08 8.2411325e-07 -4.2134693e-06 3.3048733e-06 -409.79894 0 330656 -409.79894 -409.79894 -1.9298081e-08 -1.9962729e-08 -1.3356343e-08 -2.4575171e-08 -409.79894 0 Loop time of 0.659469 on 1 procs for 749 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.796920215 -409.798943421 -409.798943421 Force two-norm initial, final = 0.611049 3.46468e-11 Force max component initial, final = 0.583011 2.10693e-11 Final line search alpha, max atom move = 1 2.10693e-11 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54402 | 0.54402 | 0.54402 | 0.0 | 82.49 Neigh | 0.026257 | 0.026257 | 0.026257 | 0.0 | 3.98 Comm | 0.021619 | 0.021619 | 0.021619 | 0.0 | 3.28 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.03 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.12 Other | | 0.06663 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 330656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330656 -409.85557 -409.85557 -268.07588 78.761585 -35.224835 -847.76438 -409.85557 0 330700 -409.85857 -409.85857 -28.487033 -12.073064 -8.1601226 -65.227912 -409.85857 0 330800 -409.85868 -409.85868 17.942103 21.764176 16.54079 15.521344 -409.85868 0 330900 -409.85868 -409.85868 -0.53667138 -0.7100189 -0.59957584 -0.30041941 -409.85868 0 330947 -409.85868 -409.85868 0.016237608 0.004920539 0.0037734629 0.040018821 -409.85868 0 Loop time of 0.284261 on 1 procs for 291 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.855573703 -409.858678217 -409.858678217 Force two-norm initial, final = 0.760659 6.06385e-05 Force max component initial, final = 0.72662 3.43038e-05 Final line search alpha, max atom move = 1 3.43038e-05 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21536 | 0.21536 | 0.21536 | 0.0 | 75.76 Neigh | 0.031739 | 0.031739 | 0.031739 | 0.0 | 11.17 Comm | 0.010058 | 0.010058 | 0.010058 | 0.0 | 3.54 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.02 Modify | 0.00029254 | 0.00029254 | 0.00029254 | 0.0 | 0.10 Other | | 0.02675 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 330947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330947 -409.92607 -409.92607 -296.93411 114.78227 -39.384077 -966.20053 -409.92607 0 331000 -409.93005 -409.93005 27.613554 27.352939 25.185287 30.302438 -409.93005 0 331100 -409.93015 -409.93015 -1.185626 7.7144613 -3.489983 -7.7813562 -409.93015 0 331200 -409.93015 -409.93015 -3.0641376 -1.0992303 -2.6887454 -5.4044371 -409.93015 0 331300 -409.93016 -409.93016 0.027629685 -0.35638199 0.29728443 0.14198662 -409.93016 0 331400 -409.93016 -409.93016 0.0158476 0.018687534 0.0094300087 0.019425259 -409.93016 0 331500 -409.93016 -409.93016 0.0013526689 0.0081273236 -0.0097324914 0.0056631744 -409.93016 0 331600 -409.93016 -409.93016 0.0025397009 -0.0077634208 0.0024811814 0.012901342 -409.93016 0 331700 -409.93016 -409.93016 1.3857437e-05 0.00021515612 0.00010153591 -0.00027511972 -409.93016 0 331800 -409.93016 -409.93016 6.0385961e-09 -3.041616e-08 -4.6948816e-09 5.322683e-08 -409.93016 0 331837 -409.93016 -409.93016 1.3518613e-08 1.8203958e-08 1.4593963e-08 7.7579175e-09 -409.93016 0 Loop time of 0.775764 on 1 procs for 890 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.926066837 -409.930155948 -409.930155948 Force two-norm initial, final = 0.869258 2.74427e-11 Force max component initial, final = 0.82792 1.5592e-11 Final line search alpha, max atom move = 1 1.5592e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63432 | 0.63432 | 0.63432 | 0.0 | 81.77 Neigh | 0.0374 | 0.0374 | 0.0374 | 0.0 | 4.82 Comm | 0.025584 | 0.025584 | 0.025584 | 0.0 | 3.30 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.00088668 | 0.00088668 | 0.00088668 | 0.0 | 0.11 Other | | 0.07738 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 331837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331837 -410.00626 -410.00626 -300.18289 156.25739 -32.147977 -1024.6581 -410.00626 0 331900 -410.01094 -410.01094 -44.368581 -63.428477 -51.176018 -18.501249 -410.01094 0 332000 -410.01101 -410.01101 -3.4642323 -0.27512753 -7.5210481 -2.5965213 -410.01101 0 332100 -410.01102 -410.01102 -3.1559664 -0.86762448 -0.7414506 -7.8588241 -410.01102 0 332200 -410.01102 -410.01102 1.2826656 -2.7465775 0.27208299 6.3224913 -410.01102 0 332300 -410.01102 -410.01102 -0.0050083879 0.015377901 -0.04324056 0.012837495 -410.01102 0 332394 -410.01102 -410.01102 -0.00081725502 -0.001080998 -0.00071384868 -0.00065691836 -410.01102 0 Loop time of 0.501636 on 1 procs for 557 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.006257898 -410.011019662 -410.011019662 Force two-norm initial, final = 0.926941 1.76471e-06 Force max component initial, final = 0.877766 9.2559e-07 Final line search alpha, max atom move = 1 9.2559e-07 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38748 | 0.38748 | 0.38748 | 0.0 | 77.24 Neigh | 0.049256 | 0.049256 | 0.049256 | 0.0 | 9.82 Comm | 0.017366 | 0.017366 | 0.017366 | 0.0 | 3.46 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.11 Other | | 0.0469 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 Neighbor list builds = 108 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 332394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332394 -410.09202 -410.09202 -290.17031 180.4416 -21.416627 -1029.5359 -410.09202 0 332400 -410.0956 -410.0956 189.47454 113.78611 310.27514 144.36238 -410.0956 0 332500 -410.09703 -410.09703 -7.0907646 -44.044789 7.8507493 14.921746 -410.09703 0 332600 -410.09705 -410.09705 2.7038539 1.5653777 2.9051052 3.6410786 -410.09705 0 332700 -410.09705 -410.09705 1.0679821 1.3612226 0.82849503 1.0142287 -410.09705 0 332800 -410.09705 -410.09705 -0.021381285 -0.28934323 0.17730932 0.047890056 -410.09705 0 332900 -410.09705 -410.09705 0.034627485 0.042780824 0.031533647 0.029567986 -410.09705 0 332952 -410.09705 -410.09705 -0.00042217014 -0.0035226643 0.0059808154 -0.0037246616 -410.09705 0 Loop time of 0.487806 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 = -410.092019649 -410.097047646 -410.097047646 Force two-norm initial, final = 0.936379 6.80264e-06 Force max component initial, final = 0.881702 5.1208e-06 Final line search alpha, max atom move = 1 5.1208e-06 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3918 | 0.3918 | 0.3918 | 0.0 | 80.32 Neigh | 0.031462 | 0.031462 | 0.031462 | 0.0 | 6.45 Comm | 0.016339 | 0.016339 | 0.016339 | 0.0 | 3.35 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.11 Other | | 0.04753 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 77 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 332952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332952 -410.17798 -410.17798 -280.66246 165.6195 -16.978 -990.6289 -410.17798 0 333000 -410.18268 -410.18268 50.735126 54.80067 76.053704 21.351003 -410.18268 0 333100 -410.18283 -410.18283 5.6230185 -1.2877794 0.24354721 17.913288 -410.18283 0 333200 -410.18283 -410.18283 1.8871143 3.8318963 -0.16156264 1.9910092 -410.18283 0 333300 -410.18283 -410.18283 0.90585967 1.6428007 0.74028113 0.33449721 -410.18283 0 333400 -410.18283 -410.18283 -0.0018937646 -0.004618122 -0.0036556412 0.0025924695 -410.18283 0 333500 -410.18283 -410.18283 -0.00016458514 -0.0007948026 0.00017644725 0.00012459994 -410.18283 0 333600 -410.18283 -410.18283 -0.00019382288 -0.00031232646 -0.00018685469 -8.2287482e-05 -410.18283 0 333614 -410.18283 -410.18283 -0.00046549976 -0.00044998833 -0.00042359581 -0.00052291513 -410.18283 0 Loop time of 0.559103 on 1 procs for 662 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.177976467 -410.182832857 -410.182832857 Force two-norm initial, final = 0.901641 7.07544e-07 Force max component initial, final = 0.848162 4.47812e-07 Final line search alpha, max atom move = 1 4.47812e-07 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4536 | 0.4536 | 0.4536 | 0.0 | 81.13 Neigh | 0.031319 | 0.031319 | 0.031319 | 0.0 | 5.60 Comm | 0.018733 | 0.018733 | 0.018733 | 0.0 | 3.35 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.03 Modify | 0.00063396 | 0.00063396 | 0.00063396 | 0.0 | 0.11 Other | | 0.05466 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 333614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333614 -410.25806 -410.25806 -271.89127 109.95 -20.349302 -905.2745 -410.25806 0 333700 -410.26221 -410.26221 -3.360843 -10.683698 -2.4669838 3.0681533 -410.26221 0 333800 -410.26223 -410.26223 -3.7471076 -4.8916127 -3.6838726 -2.6658374 -410.26223 0 333900 -410.26223 -410.26223 -0.5507528 -0.59575156 -0.36232985 -0.69417699 -410.26223 0 334000 -410.26223 -410.26223 -0.38604441 -0.093476072 -0.66944292 -0.39521424 -410.26223 0 334100 -410.26223 -410.26223 -0.0031715641 -0.0032476366 -0.003615218 -0.0026518376 -410.26223 0 334200 -410.26223 -410.26223 -0.00019661286 -0.0005064091 -7.2065584e-05 -1.1363899e-05 -410.26223 0 334300 -410.26223 -410.26223 -7.3669187e-06 5.7905625e-06 -2.7879835e-05 -1.1483955e-08 -410.26223 0 334400 -410.26223 -410.26223 1.4984393e-08 2.9462265e-08 2.5842746e-08 -1.0351834e-08 -410.26223 0 334416 -410.26223 -410.26223 5.7940697e-09 -1.4093354e-09 1.3520219e-08 5.2713251e-09 -410.26223 0 Loop time of 0.713634 on 1 procs for 802 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 = -410.258058784 -410.262234152 -410.262234152 Force two-norm initial, final = 0.820175 1.37941e-11 Force max component initial, final = 0.774893 1.15705e-11 Final line search alpha, max atom move = 1 1.15705e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57736 | 0.57736 | 0.57736 | 0.0 | 80.90 Neigh | 0.040984 | 0.040984 | 0.040984 | 0.0 | 5.74 Comm | 0.023991 | 0.023991 | 0.023991 | 0.0 | 3.36 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00083232 | 0.00083232 | 0.00083232 | 0.0 | 0.12 Other | | 0.07029 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 334416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334416 -410.32557 -410.32557 -247.66798 32.109642 -19.528376 -755.5852 -410.32557 0 334500 -410.32846 -410.32846 -13.510922 -13.280266 -23.182938 -4.0695602 -410.32846 0 334600 -410.32852 -410.32852 -1.3817325 -4.5005824 3.6695556 -3.3141706 -410.32852 0 334700 -410.32852 -410.32852 0.08154917 -0.37463484 0.43671064 0.18257171 -410.32852 0 334800 -410.32852 -410.32852 -0.11308592 -0.091963851 -0.22829988 -0.018994031 -410.32852 0 334900 -410.32852 -410.32852 -9.2860433e-06 8.169968e-05 7.0437617e-05 -0.00017999543 -410.32852 0 334919 -410.32852 -410.32852 0.00027814174 0.00084088405 -8.6115606e-05 7.9656781e-05 -410.32852 0 Loop time of 0.471077 on 1 procs for 503 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 = -410.325566003 -410.328516088 -410.328516088 Force two-norm initial, final = 0.681017 7.3546e-07 Force max component initial, final = 0.646612 7.19345e-07 Final line search alpha, max atom move = 1 7.19345e-07 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3633 | 0.3633 | 0.3633 | 0.0 | 77.12 Neigh | 0.044975 | 0.044975 | 0.044975 | 0.0 | 9.55 Comm | 0.016963 | 0.016963 | 0.016963 | 0.0 | 3.60 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.11 Other | | 0.04522 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 97 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 334919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334919 -410.37349 -410.37349 -193.02044 -49.144362 -2.0443142 -527.87265 -410.37349 0 335000 -410.37493 -410.37493 46.390262 30.317385 77.781663 31.071739 -410.37493 0 335100 -410.37495 -410.37495 -1.5037228 -0.79670756 -2.9312031 -0.78325772 -410.37495 0 335200 -410.37495 -410.37495 -1.0918335 -1.6102476 -1.3943796 -0.2708733 -410.37495 0 335300 -410.37495 -410.37495 -1.8220988 -3.1953367 -2.0981206 -0.17283917 -410.37495 0 335400 -410.37495 -410.37495 -0.23393981 0.13461461 -0.3358036 -0.50063043 -410.37495 0 335500 -410.37495 -410.37495 -0.0885981 -0.097432102 -0.1349221 -0.0334401 -410.37495 0 335600 -410.37495 -410.37495 -0.020256803 -0.031492839 -0.033665173 0.0043876036 -410.37495 0 335700 -410.37495 -410.37495 8.6994481e-05 -0.0022341265 0.0046312922 -0.0021361822 -410.37495 0 335800 -410.37495 -410.37495 -1.2779353e-05 -2.710697e-05 2.7455849e-05 -3.8686937e-05 -410.37495 0 335848 -410.37495 -410.37495 -1.4422406e-07 4.9747206e-06 -4.3856998e-06 -1.021693e-06 -410.37495 0 Loop time of 0.809171 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 = -410.373489971 -410.374946603 -410.374946603 Force two-norm initial, final = 0.477544 5.9201e-09 Force max component initial, final = 0.451649 4.25542e-09 Final line search alpha, max atom move = 1 4.25542e-09 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67584 | 0.67584 | 0.67584 | 0.0 | 83.52 Neigh | 0.022749 | 0.022749 | 0.022749 | 0.0 | 2.81 Comm | 0.02627 | 0.02627 | 0.02627 | 0.0 | 3.25 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.02 Modify | 0.00097179 | 0.00097179 | 0.00097179 | 0.0 | 0.12 Other | | 0.08315 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 335848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335848 -410.39621 -410.39621 -109.32246 -125.10677 33.435385 -236.296 -410.39621 0 335900 -410.39653 -410.39653 1.1133167 -0.33693999 9.1853661 -5.5084761 -410.39653 0 336000 -410.39654 -410.39654 -1.6913262 -1.3055086 -1.225205 -2.5432649 -410.39654 0 336100 -410.39654 -410.39654 -1.1281262 -1.0091572 -1.674089 -0.70113218 -410.39654 0 336200 -410.39654 -410.39654 -0.080269505 -0.5114173 0.073360652 0.19724813 -410.39654 0 336300 -410.39654 -410.39654 0.023712909 0.21303808 -0.10969354 -0.032205813 -410.39654 0 336322 -410.39654 -410.39654 -0.0022997804 -0.0007391102 -0.0048538117 -0.0013064193 -410.39654 0 Loop time of 0.415425 on 1 procs for 474 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.396213244 -410.396538805 -410.396538805 Force two-norm initial, final = 0.24122 8.18357e-06 Force max component initial, final = 0.202144 4.15169e-06 Final line search alpha, max atom move = 1 4.15169e-06 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34652 | 0.34652 | 0.34652 | 0.0 | 83.41 Neigh | 0.012222 | 0.012222 | 0.012222 | 0.0 | 2.94 Comm | 0.013459 | 0.013459 | 0.013459 | 0.0 | 3.24 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.03 Modify | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.11 Other | | 0.04264 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 336322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336322 -410.39193 -410.39193 -13.206292 -191.31209 78.958933 72.734278 -410.39193 0 336400 -410.39201 -410.39201 -2.3820784 -3.4706826 -2.9676866 -0.70786619 -410.39201 0 336500 -410.39201 -410.39201 -1.4886674 -3.3698765 0.098563129 -1.1946887 -410.39201 0 336600 -410.39201 -410.39201 0.13933657 -0.20837302 0.37500081 0.25138193 -410.39201 0 336700 -410.39201 -410.39201 0.13519556 0.17451023 0.3215204 -0.090443967 -410.39201 0 336800 -410.39201 -410.39201 0.0052019152 0.046421077 -0.059309276 0.028493945 -410.39201 0 336900 -410.39201 -410.39201 0.00015196865 -0.00067796388 0.00059339677 0.00054047306 -410.39201 0 337000 -410.39201 -410.39201 2.0150595e-05 1.1554879e-05 2.4701421e-05 2.4195485e-05 -410.39201 0 337100 -410.39201 -410.39201 1.4728351e-07 2.1353214e-07 2.1552745e-07 1.2790947e-08 -410.39201 0 337127 -410.39201 -410.39201 -5.1046898e-09 -1.5651953e-08 7.1956807e-09 -6.8577969e-09 -410.39201 0 Loop time of 0.679338 on 1 procs for 805 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 = -410.391932447 -410.392009135 -410.392009135 Force two-norm initial, final = 0.19032 1.90454e-11 Force max component initial, final = 0.163648 1.33905e-11 Final line search alpha, max atom move = 1 1.33905e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57994 | 0.57994 | 0.57994 | 0.0 | 85.37 Neigh | 0.0056083 | 0.0056083 | 0.0056083 | 0.0 | 0.83 Comm | 0.021938 | 0.021938 | 0.021938 | 0.0 | 3.23 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00085258 | 0.00085258 | 0.00085258 | 0.0 | 0.13 Other | | 0.07084 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 337127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337127 -410.36361 -410.36361 72.365875 -245.33112 122.52062 339.90812 -410.36361 0 337200 -410.36424 -410.36424 -1.1189006 -6.2474939 2.7287594 0.16203271 -410.36424 0 337300 -410.36425 -410.36425 -0.0080769363 -0.16398864 -0.017328734 0.15708656 -410.36425 0 337400 -410.36425 -410.36425 0.0028559234 0.0016530073 -0.00032702784 0.0072417908 -410.36425 0 337417 -410.36425 -410.36425 -0.0019012471 -0.0019348157 -0.0022731133 -0.0014958124 -410.36425 0 Loop time of 0.250859 on 1 procs for 290 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 = -410.363612916 -410.364246139 -410.364246139 Force two-norm initial, final = 0.387095 3.37205e-06 Force max component initial, final = 0.290754 1.94429e-06 Final line search alpha, max atom move = 1 1.94429e-06 Iterations, force evaluations = 290 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20416 | 0.20416 | 0.20416 | 0.0 | 81.39 Neigh | 0.012855 | 0.012855 | 0.012855 | 0.0 | 5.12 Comm | 0.0084083 | 0.0084083 | 0.0084083 | 0.0 | 3.35 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.03 Modify | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.12 Other | | 0.02505 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 337417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337417 -410.31751 -410.31751 132.9404 -284.04823 154.14716 528.72228 -410.31751 0 337500 -410.31896 -410.31896 0.45082334 10.16176 -4.8997903 -3.9095001 -410.31896 0 337600 -410.31896 -410.31896 -0.84336528 -2.1678428 -2.5249303 2.1626772 -410.31896 0 337700 -410.31896 -410.31896 -0.7900581 -2.1629408 -0.10720303 -0.10003049 -410.31896 0 337800 -410.31896 -410.31896 0.013871344 0.05550298 0.02147963 -0.035368579 -410.31896 0 337900 -410.31896 -410.31896 0.0041306501 0.0034871121 -0.012620615 0.021525453 -410.31896 0 337927 -410.31896 -410.31896 -0.040898423 -0.067290286 -0.033164967 -0.022240015 -410.31896 0 Loop time of 0.44417 on 1 procs for 510 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.317506459 -410.318964175 -410.318964175 Force two-norm initial, final = 0.553363 6.73978e-05 Force max component initial, final = 0.452288 5.75839e-05 Final line search alpha, max atom move = 1 5.75839e-05 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36183 | 0.36183 | 0.36183 | 0.0 | 81.46 Neigh | 0.02282 | 0.02282 | 0.02282 | 0.0 | 5.14 Comm | 0.014654 | 0.014654 | 0.014654 | 0.0 | 3.30 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.03 Modify | 0.00050163 | 0.00050163 | 0.00050163 | 0.0 | 0.11 Other | | 0.04424 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 337927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337927 -410.27133 -410.27133 180.82137 34.550124 -25.462758 533.37674 -410.27133 0 338000 -410.27268 -410.27268 -1.0076843 -2.0381257 -1.6268977 0.64197054 -410.27268 0 338100 -410.27269 -410.27269 0.23084135 -0.98157421 1.028179 0.64591925 -410.27269 0 338200 -410.27269 -410.27269 0.020237131 0.038465915 -0.056086091 0.07833157 -410.27269 0 338300 -410.27269 -410.27269 0.0053189994 -0.070553995 -0.068618886 0.15512988 -410.27269 0 338400 -410.27269 -410.27269 0.00025661516 0.00027399393 0.00027919521 0.00021665635 -410.27269 0 338500 -410.27269 -410.27269 2.6627211e-07 1.9607558e-07 4.4002899e-07 1.6271177e-07 -410.27269 0 338552 -410.27269 -410.27269 3.6030491e-08 4.8241156e-08 2.9025355e-08 3.0824963e-08 -410.27269 0 Loop time of 0.535371 on 1 procs for 625 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.271328603 -410.272692886 -410.272692886 Force two-norm initial, final = 0.483273 5.50801e-11 Force max component initial, final = 0.456315 4.12783e-11 Final line search alpha, max atom move = 1 4.12783e-11 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44031 | 0.44031 | 0.44031 | 0.0 | 82.24 Neigh | 0.023367 | 0.023367 | 0.023367 | 0.0 | 4.36 Comm | 0.017698 | 0.017698 | 0.017698 | 0.0 | 3.31 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.02 Modify | 0.00059533 | 0.00059533 | 0.00059533 | 0.0 | 0.11 Other | | 0.05328 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 338552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338552 -410.20856 -410.20856 185.02135 -287.08491 130.73919 711.40979 -410.20856 0 338600 -410.21102 -410.21102 16.4161 15.200192 12.224652 21.823455 -410.21102 0 338700 -410.21107 -410.21107 2.0012796 2.6013991 1.0839385 2.3185013 -410.21107 0 338800 -410.21107 -410.21107 0.81894564 -0.13209674 0.91927936 1.6696543 -410.21107 0 338900 -410.21107 -410.21107 0.12966626 0.051623014 0.062093161 0.2752826 -410.21107 0 339000 -410.21107 -410.21107 -0.0042468165 -0.0034692455 -0.0055215863 -0.0037496177 -410.21107 0 339100 -410.21107 -410.21107 -5.8275357e-06 1.7008064e-05 5.8317119e-05 -9.280779e-05 -410.21107 0 339200 -410.21107 -410.21107 -5.5296905e-08 -1.3914817e-07 3.888026e-07 -4.1554514e-07 -410.21107 0 339295 -410.21107 -410.21107 -5.188288e-09 -5.7756536e-09 -9.8784931e-10 -8.8013612e-09 -410.21107 0 Loop time of 0.636911 on 1 procs for 743 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.208560759 -410.21107205 -410.21107205 Force two-norm initial, final = 0.699199 1.32697e-11 Force max component initial, final = 0.608708 7.52944e-12 Final line search alpha, max atom move = 1 7.52944e-12 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52528 | 0.52528 | 0.52528 | 0.0 | 82.47 Neigh | 0.026124 | 0.026124 | 0.026124 | 0.0 | 4.10 Comm | 0.021137 | 0.021137 | 0.021137 | 0.0 | 3.32 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00073051 | 0.00073051 | 0.00073051 | 0.0 | 0.11 Other | | 0.06351 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 339295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339295 -410.14443 -410.14443 206.81493 -265.90379 134.06752 752.28107 -410.14443 0 339300 -410.1464 -410.1464 -264.81498 -122.19913 -294.50118 -377.74463 -410.1464 0 339400 -410.14712 -410.14712 21.760998 15.596542 17.928893 31.757559 -410.14712 0 339500 -410.14712 -410.14712 -0.25290861 1.5197836 -0.94678538 -1.3317241 -410.14712 0 339600 -410.14712 -410.14712 0.017015269 0.42540306 -0.23116232 -0.14319493 -410.14712 0 339700 -410.14712 -410.14712 -0.14893114 -0.28993502 -0.14040912 -0.016449269 -410.14712 0 339800 -410.14712 -410.14712 6.3287822e-05 -0.0012647572 0.0030538468 -0.0015992262 -410.14712 0 339900 -410.14712 -410.14712 9.3809745e-05 8.701666e-05 8.1199422e-05 0.00011321315 -410.14712 0 340000 -410.14712 -410.14712 -5.1047985e-08 -9.8684751e-08 -1.3148781e-08 -4.1310423e-08 -410.14712 0 340100 -410.14712 -410.14712 9.3136536e-09 1.4405678e-08 8.237952e-09 5.2973307e-09 -410.14712 0 340192 -410.14712 -410.14712 7.6508838e-11 7.0443314e-10 2.6782485e-09 -3.1531551e-09 -410.14712 0 Loop time of 0.769543 on 1 procs for 897 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 = -410.144432095 -410.147120223 -410.147120223 Force two-norm initial, final = 0.726785 3.97805e-12 Force max component initial, final = 0.643769 2.6979e-12 Final line search alpha, max atom move = 1 2.6979e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6392 | 0.6392 | 0.6392 | 0.0 | 83.06 Neigh | 0.026363 | 0.026363 | 0.026363 | 0.0 | 3.43 Comm | 0.025235 | 0.025235 | 0.025235 | 0.0 | 3.28 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.03 Modify | 0.00088239 | 0.00088239 | 0.00088239 | 0.0 | 0.11 Other | | 0.07767 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 340192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340192 -410.08386 -410.08386 222.08229 -207.38351 128.13232 745.49805 -410.08386 0 340200 -410.08574 -410.08574 166.33844 24.308915 257.55796 217.14845 -410.08574 0 340300 -410.08637 -410.08637 -1.3454793 0.83775076 -3.1950516 -1.6791371 -410.08637 0 340400 -410.08637 -410.08637 0.42804346 0.54303843 0.11388685 0.62720511 -410.08637 0 340500 -410.08637 -410.08637 0.047091698 0.068217232 0.033603745 0.039454116 -410.08637 0 340580 -410.08637 -410.08637 -0.042779964 -0.065380892 -0.02618811 -0.03677089 -410.08637 0 Loop time of 0.341607 on 1 procs for 388 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 = -410.083864342 -410.086372681 -410.086372681 Force two-norm initial, final = 0.704001 6.86621e-05 Force max component initial, final = 0.638068 5.59794e-05 Final line search alpha, max atom move = 1 5.59794e-05 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27516 | 0.27516 | 0.27516 | 0.0 | 80.55 Neigh | 0.021081 | 0.021081 | 0.021081 | 0.0 | 6.17 Comm | 0.011778 | 0.011778 | 0.011778 | 0.0 | 3.45 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 0.11 Other | | 0.03315 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 340580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340580 -410.03098 -410.03098 229.50426 -120.01313 116.09994 692.42596 -410.03098 0 340600 -410.03286 -410.03286 24.523736 29.241352 60.209305 -15.879449 -410.03286 0 340700 -410.03304 -410.03304 4.7581138 2.4998688 6.1445087 5.6299638 -410.03304 0 340800 -410.03304 -410.03304 0.1454012 0.13186343 0.14785599 0.15648419 -410.03304 0 340900 -410.03304 -410.03304 0.027817607 -0.093407474 0.099913131 0.076947163 -410.03304 0 341000 -410.03304 -410.03304 -0.0023865558 -0.014420579 -0.0089599355 0.016220847 -410.03304 0 341100 -410.03304 -410.03304 -0.00018564291 -0.00028866131 -0.00016526193 -0.00010300548 -410.03304 0 341156 -410.03304 -410.03304 -0.00014312893 -0.00080663962 0.00013512297 0.00024212986 -410.03304 0 Loop time of 0.524629 on 1 procs for 576 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.030977387 -410.033044288 -410.033044288 Force two-norm initial, final = 0.638763 8.12336e-07 Force max component initial, final = 0.592749 6.90729e-07 Final line search alpha, max atom move = 1 6.90729e-07 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43333 | 0.43333 | 0.43333 | 0.0 | 82.60 Neigh | 0.019874 | 0.019874 | 0.019874 | 0.0 | 3.79 Comm | 0.01725 | 0.01725 | 0.01725 | 0.0 | 3.29 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00062561 | 0.00062561 | 0.00062561 | 0.0 | 0.12 Other | | 0.05342 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 45 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 : 341156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341156 -409.98837 -409.98837 217.55552 -39.667928 97.613864 594.72061 -409.98837 0 341200 -409.98979 -409.98979 3.8274425 38.656811 -47.090629 19.916144 -409.98979 0 341300 -409.98984 -409.98984 0.025788005 0.59777641 1.629177 -2.1495894 -409.98984 0 341400 -409.98984 -409.98984 -0.043997253 -0.036728498 -0.07501792 -0.020245342 -409.98984 0 341500 -409.98984 -409.98984 -0.00078953313 -0.00089186912 -0.00084996314 -0.00062676715 -409.98984 0 341600 -409.98984 -409.98984 -5.7318444e-07 -6.1681048e-07 -8.1253875e-07 -2.902041e-07 -409.98984 0 341654 -409.98984 -409.98984 -6.3647319e-09 -5.2024845e-09 -1.6714836e-08 2.8231246e-09 -409.98984 0 Loop time of 0.448724 on 1 procs for 498 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.988373614 -409.989843389 -409.989843389 Force two-norm initial, final = 0.540815 1.80911e-11 Force max component initial, final = 0.509204 1.43139e-11 Final line search alpha, max atom move = 1 1.43139e-11 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36791 | 0.36791 | 0.36791 | 0.0 | 81.99 Neigh | 0.020566 | 0.020566 | 0.020566 | 0.0 | 4.58 Comm | 0.014891 | 0.014891 | 0.014891 | 0.0 | 3.32 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.11 Other | | 0.04473 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 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 : 341654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341654 -409.95732 -409.95732 177.34062 -1.6296449 71.923483 461.72803 -409.95732 0 341700 -409.95812 -409.95812 -29.162231 -20.931974 -35.321276 -31.233443 -409.95812 0 341800 -409.95817 -409.95817 -2.5435554 0.018970403 -4.6750476 -2.9745889 -409.95817 0 341900 -409.95817 -409.95817 -0.088608058 -0.17880431 -0.13854894 0.051529081 -409.95817 0 342000 -409.95817 -409.95817 -0.27948922 -0.32004511 -0.45131113 -0.067111429 -409.95817 0 342100 -409.95817 -409.95817 -0.010663236 -0.010552489 -0.013381849 -0.0080553704 -409.95817 0 342200 -409.95817 -409.95817 -4.566574e-06 -4.9103228e-06 -3.4968997e-06 -5.2924994e-06 -409.95817 0 342300 -409.95817 -409.95817 -2.01559e-07 -6.3471975e-07 -2.4821482e-07 2.7825756e-07 -409.95817 0 342363 -409.95817 -409.95817 -1.4801919e-08 2.5769123e-08 -2.3403832e-08 -4.6771049e-08 -409.95817 0 Loop time of 0.596329 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 = -409.957318742 -409.958166706 -409.958166706 Force two-norm initial, final = 0.417143 5.03291e-11 Force max component initial, final = 0.395405 4.00517e-11 Final line search alpha, max atom move = 1 4.00517e-11 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49139 | 0.49139 | 0.49139 | 0.0 | 82.40 Neigh | 0.026386 | 0.026386 | 0.026386 | 0.0 | 4.42 Comm | 0.019374 | 0.019374 | 0.019374 | 0.0 | 3.25 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 0.11 Other | | 0.05836 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 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 : 342363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342363 -409.93826 -409.93826 118.8752 2.3988299 43.119649 311.10711 -409.93826 0 342400 -409.93858 -409.93858 -35.919308 -61.258502 0.8549113 -47.354333 -409.93858 0 342500 -409.93861 -409.93861 0.43527753 0.8408791 0.92867781 -0.46372431 -409.93861 0 342600 -409.93861 -409.93861 1.5392968 1.5179585 2.3583623 0.74156958 -409.93861 0 342700 -409.93861 -409.93861 0.11937074 0.1511906 0.046908745 0.16001289 -409.93861 0 342800 -409.93861 -409.93861 0.00021429809 -3.4725113e-05 0.00012025084 0.00055736853 -409.93861 0 342900 -409.93861 -409.93861 5.2396242e-05 3.7165415e-05 5.1434757e-06 0.00011487983 -409.93861 0 343000 -409.93861 -409.93861 1.207473e-06 1.0213802e-06 1.3250814e-06 1.2759574e-06 -409.93861 0 343063 -409.93861 -409.93861 6.4233424e-08 -8.9445983e-08 6.6941476e-09 2.7545211e-07 -409.93861 0 Loop time of 0.620721 on 1 procs for 700 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.938255687 -409.938606566 -409.938606566 Force two-norm initial, final = 0.278668 2.51905e-10 Force max component initial, final = 0.266459 2.35915e-10 Final line search alpha, max atom move = 1 2.35915e-10 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52046 | 0.52046 | 0.52046 | 0.0 | 83.85 Neigh | 0.016905 | 0.016905 | 0.016905 | 0.0 | 2.72 Comm | 0.019464 | 0.019464 | 0.019464 | 0.0 | 3.14 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.12 Other | | 0.06299 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15637 ave 15637 max 15637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15637 Ave neighs/atom = 134.802 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 : 343063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343063 -409.93138 -409.93138 63.582544 13.98972 17.688297 159.06962 -409.93138 0 343100 -409.93145 -409.93145 -0.11161007 0.45478967 0.96680585 -1.7564257 -409.93145 0 343200 -409.93145 -409.93145 0.023201418 0.41343822 -0.12741441 -0.21641956 -409.93145 0 343300 -409.93145 -409.93145 9.0965655e-05 0.0061294167 0.019350975 -0.025207494 -409.93145 0 343400 -409.93145 -409.93145 8.3991519e-07 -0.00014794919 0.00012398484 2.6484092e-05 -409.93145 0 343438 -409.93145 -409.93145 -1.4234373e-05 -1.4700897e-05 -1.2337939e-05 -1.5664284e-05 -409.93145 0 Loop time of 0.317208 on 1 procs for 375 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.931380274 -409.931452431 -409.931452431 Force two-norm initial, final = 0.140672 2.13175e-08 Force max component initial, final = 0.136254 1.34174e-08 Final line search alpha, max atom move = 1 1.34174e-08 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26823 | 0.26823 | 0.26823 | 0.0 | 84.56 Neigh | 0.0067794 | 0.0067794 | 0.0067794 | 0.0 | 2.14 Comm | 0.0099397 | 0.0099397 | 0.0099397 | 0.0 | 3.13 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.02 Modify | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.11 Other | | 0.03184 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 343438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343438 -409.93667 -409.93667 12.296418 35.467232 -4.748294 6.1703164 -409.93667 0 343500 -409.93669 -409.93669 0.9403834 0.28589341 1.8928531 0.64240369 -409.93669 0 343600 -409.93669 -409.93669 -0.28158577 -0.32484945 -0.16610861 -0.35379925 -409.93669 0 343700 -409.93669 -409.93669 -0.13129654 -0.63429008 0.54427402 -0.30387357 -409.93669 0 343800 -409.93669 -409.93669 -0.075755285 -0.28995934 0.23298755 -0.17029407 -409.93669 0 343900 -409.93669 -409.93669 0.0012776592 0.00014355913 0.0011371304 0.0025522882 -409.93669 0 344000 -409.93669 -409.93669 -6.9250326e-10 3.9655024e-08 3.4594517e-09 -4.5191986e-08 -409.93669 0 344028 -409.93669 -409.93669 2.5270894e-08 -4.1138058e-08 -1.8368285e-08 1.3531903e-07 -409.93669 0 Loop time of 0.488434 on 1 procs for 590 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.93666935 -409.936692635 -409.936692635 Force two-norm initial, final = 0.0388681 1.23622e-10 Force max component initial, final = 0.0303817 1.15916e-10 Final line search alpha, max atom move = 1 1.15916e-10 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4194 | 0.4194 | 0.4194 | 0.0 | 85.87 Neigh | 0.0032585 | 0.0032585 | 0.0032585 | 0.0 | 0.67 Comm | 0.015045 | 0.015045 | 0.015045 | 0.0 | 3.08 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.12 Other | | 0.05004 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 344028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344028 -409.95371 -409.95371 -51.120281 32.76637 -29.330467 -156.79675 -409.95371 0 344100 -409.95392 -409.95392 2.0676633 -1.5382496 5.2018185 2.5394211 -409.95392 0 344200 -409.95392 -409.95392 0.1617949 -0.40212902 0.78803437 0.099479343 -409.95392 0 344300 -409.95392 -409.95392 -0.029874765 0.11193189 0.022651121 -0.2242073 -409.95392 0 344400 -409.95392 -409.95392 -0.00075240427 -0.0063170237 -0.0078548546 0.011914666 -409.95392 0 344441 -409.95392 -409.95392 0.0046001371 0.0041566837 0.0034330951 0.0062106325 -409.95392 0 Loop time of 0.364873 on 1 procs for 413 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.953705927 -409.953919749 -409.953919749 Force two-norm initial, final = 0.15383 8.12276e-06 Force max component initial, final = 0.134315 5.3202e-06 Final line search alpha, max atom move = 1 5.3202e-06 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30808 | 0.30808 | 0.30808 | 0.0 | 84.44 Neigh | 0.00756 | 0.00756 | 0.00756 | 0.0 | 2.07 Comm | 0.01159 | 0.01159 | 0.01159 | 0.0 | 3.18 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.11 Other | | 0.03716 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 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 : 344441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344441 -409.98201 -409.98201 -119.298 21.411132 -55.55552 -323.74963 -409.98201 0 344500 -409.98265 -409.98265 5.7116174 -7.1244233 13.112632 11.146644 -409.98265 0 344600 -409.98266 -409.98266 0.60736977 -1.4554556 0.70563605 2.5719289 -409.98266 0 344700 -409.98266 -409.98266 0.38027789 0.017144932 0.77416026 0.34952849 -409.98266 0 344800 -409.98266 -409.98266 0.2352527 0.33865692 0.096143811 0.27095736 -409.98266 0 344900 -409.98266 -409.98266 0.0047906675 0.020814174 -0.0071525811 0.00071040997 -409.98266 0 345000 -409.98266 -409.98266 0.00040750101 0.00059136214 0.00025132251 0.00037981837 -409.98266 0 345100 -409.98266 -409.98266 2.3608019e-05 4.2052918e-05 8.8113243e-05 -5.9342104e-05 -409.98266 0 345200 -409.98266 -409.98266 9.8216563e-09 -2.0731269e-07 1.1940936e-07 1.1736829e-07 -409.98266 0 345256 -409.98266 -409.98266 4.4652091e-09 1.3917498e-08 2.0389035e-09 -2.5607737e-09 -409.98266 0 Loop time of 0.716464 on 1 procs for 815 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.982011497 -409.982659899 -409.982659899 Force two-norm initial, final = 0.301587 2.15257e-11 Force max component initial, final = 0.277316 1.19198e-11 Final line search alpha, max atom move = 1 1.19198e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60305 | 0.60305 | 0.60305 | 0.0 | 84.17 Neigh | 0.01671 | 0.01671 | 0.01671 | 0.0 | 2.33 Comm | 0.022764 | 0.022764 | 0.022764 | 0.0 | 3.18 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00083923 | 0.00083923 | 0.00083923 | 0.0 | 0.12 Other | | 0.07294 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 345256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345256 -410.02118 -410.02118 -168.91546 45.4971 -77.345787 -474.89768 -410.02118 0 345300 -410.02238 -410.02238 -64.775774 -55.73057 -66.140012 -72.45674 -410.02238 0 345400 -410.02242 -410.02242 1.6237936 2.766752 0.52278747 1.5818413 -410.02242 0 345500 -410.02242 -410.02242 0.1629325 -0.10954745 -0.6529776 1.2513226 -410.02242 0 345600 -410.02242 -410.02242 -0.010865427 -0.089898007 -0.26209916 0.31940088 -410.02242 0 345700 -410.02242 -410.02242 -0.0011000279 -0.0018180546 0.0035600525 -0.0050420817 -410.02242 0 345800 -410.02242 -410.02242 2.2305948e-05 -7.5596529e-05 2.8069516e-05 0.00011444486 -410.02242 0 345900 -410.02242 -410.02242 -1.3848559e-06 1.8549307e-05 -1.1731056e-05 -1.0972819e-05 -410.02242 0 346000 -410.02242 -410.02242 2.1692154e-07 7.2817304e-08 5.0436168e-08 5.2751114e-07 -410.02242 0 346100 -410.02242 -410.02242 -4.9816882e-09 -1.0559577e-08 -7.2057514e-09 2.8202642e-09 -410.02242 0 346129 -410.02242 -410.02242 6.4024938e-09 -2.0234808e-09 1.2611207e-08 8.6197547e-09 -410.02242 0 Loop time of 0.741858 on 1 procs for 873 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.021181693 -410.022424083 -410.022424083 Force two-norm initial, final = 0.438128 1.83902e-11 Force max component initial, final = 0.406741 1.07997e-11 Final line search alpha, max atom move = 1 1.07997e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61139 | 0.61139 | 0.61139 | 0.0 | 82.41 Neigh | 0.033297 | 0.033297 | 0.033297 | 0.0 | 4.49 Comm | 0.024074 | 0.024074 | 0.024074 | 0.0 | 3.25 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.03 Modify | 0.00089169 | 0.00089169 | 0.00089169 | 0.0 | 0.12 Other | | 0.07202 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 346129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346129 -410.07031 -410.07031 -192.41869 108.02795 -92.034792 -593.24922 -410.07031 0 346200 -410.07213 -410.07213 3.1590231 1.722712 1.6849924 6.0693647 -410.07213 0 346300 -410.07216 -410.07216 -0.18510216 -0.51092234 0.61932826 -0.66371239 -410.07216 0 346400 -410.07216 -410.07216 -0.024140384 0.37690282 -0.38417143 -0.065152546 -410.07216 0 346500 -410.07216 -410.07216 0.0028011815 -0.051798211 0.070084999 -0.0098832439 -410.07216 0 346600 -410.07216 -410.07216 -0.00050671703 0.0018632932 -0.00067042658 -0.0027130178 -410.07216 0 346700 -410.07216 -410.07216 -0.00012085512 -9.0240347e-05 -0.00015279398 -0.00011953104 -410.07216 0 346800 -410.07216 -410.07216 -5.6325677e-08 -4.0113694e-07 2.0797306e-07 2.4186855e-08 -410.07216 0 346896 -410.07216 -410.07216 1.3963886e-07 1.054397e-07 1.6537721e-07 1.4809967e-07 -410.07216 0 Loop time of 0.684714 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 = -410.070306748 -410.072157853 -410.072157853 Force two-norm initial, final = 0.549907 2.13123e-10 Force max component initial, final = 0.508029 1.41598e-10 Final line search alpha, max atom move = 1 1.41598e-10 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56466 | 0.56466 | 0.56466 | 0.0 | 82.47 Neigh | 0.029055 | 0.029055 | 0.029055 | 0.0 | 4.24 Comm | 0.022212 | 0.022212 | 0.022212 | 0.0 | 3.24 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.11 Other | | 0.06788 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 346896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346896 -410.12731 -410.12731 -199.7224 174.22355 -102.19591 -671.19483 -410.12731 0 346900 -410.12837 -410.12837 -799.98508 -1234.3711 -350.40005 -815.18406 -410.12837 0 347000 -410.12964 -410.12964 9.27727 -17.395346 26.274026 18.95313 -410.12964 0 347100 -410.12965 -410.12965 1.7228663 0.62258811 2.4736467 2.0723641 -410.12965 0 347200 -410.12965 -410.12965 1.263189 0.9651136 0.86761493 1.9568385 -410.12965 0 347300 -410.12965 -410.12965 0.36190934 0.35350303 0.23175396 0.50047102 -410.12965 0 347400 -410.12965 -410.12965 -0.018839614 -0.014959783 -0.0059067988 -0.035652259 -410.12965 0 347500 -410.12965 -410.12965 5.2711071e-05 0.00022290209 0.00044366895 -0.00050843783 -410.12965 0 347600 -410.12965 -410.12965 -1.2615004e-07 -4.1156321e-06 -2.3351414e-05 2.7088596e-05 -410.12965 0 347633 -410.12965 -410.12965 -7.5204136e-08 4.4489369e-07 4.0427996e-07 -1.0747861e-06 -410.12965 0 Loop time of 0.66517 on 1 procs for 737 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 = -410.127308184 -410.129649559 -410.129649559 Force two-norm initial, final = 0.629791 2.22037e-09 Force max component initial, final = 0.574677 9.20353e-10 Final line search alpha, max atom move = 1 9.20353e-10 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54148 | 0.54148 | 0.54148 | 0.0 | 81.41 Neigh | 0.035534 | 0.035534 | 0.035534 | 0.0 | 5.34 Comm | 0.021925 | 0.021925 | 0.021925 | 0.0 | 3.30 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00077248 | 0.00077248 | 0.00077248 | 0.0 | 0.12 Other | | 0.06529 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 347633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347633 -410.18864 -410.18864 -200.07092 216.95951 -110.27727 -706.89499 -410.18864 0 347700 -410.19118 -410.19118 7.0042136 19.509269 -5.1132827 6.6166539 -410.19118 0 347800 -410.19124 -410.19124 -2.5768333 -6.5150548 -1.2402548 0.024809618 -410.19124 0 347900 -410.19124 -410.19124 -0.92994548 0.060196915 -0.92479475 -1.9252386 -410.19124 0 348000 -410.19124 -410.19124 -0.016066106 0.36966085 -0.31860158 -0.09925759 -410.19124 0 348100 -410.19124 -410.19124 0.00022505385 -0.0010930435 0.00098686324 0.0007813418 -410.19124 0 348200 -410.19124 -410.19124 2.7368489e-05 1.1388457e-06 4.7054652e-05 3.3911971e-05 -410.19124 0 348243 -410.19124 -410.19124 1.3764173e-06 1.199867e-07 -1.2560637e-07 4.1348717e-06 -410.19124 0 Loop time of 0.553438 on 1 procs for 610 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.188642592 -410.191238447 -410.191238447 Force two-norm initial, final = 0.670293 5.73486e-09 Force max component initial, final = 0.605134 3.54022e-09 Final line search alpha, max atom move = 1 3.54022e-09 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44255 | 0.44255 | 0.44255 | 0.0 | 79.96 Neigh | 0.039177 | 0.039177 | 0.039177 | 0.0 | 7.08 Comm | 0.01841 | 0.01841 | 0.01841 | 0.0 | 3.33 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00067687 | 0.00067687 | 0.00067687 | 0.0 | 0.12 Other | | 0.0525 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 348243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348243 -410.24934 -410.24934 -189.92214 237.28494 -113.95564 -693.09572 -410.24934 0 348300 -410.25175 -410.25175 14.409611 23.898358 2.3671565 16.963317 -410.25175 0 348400 -410.25182 -410.25182 -2.4841122 -1.5934584 -0.88727922 -4.9715991 -410.25182 0 348500 -410.25182 -410.25182 0.36851105 1.4951352 -0.046292085 -0.34330995 -410.25182 0 348600 -410.25182 -410.25182 0.83599494 0.96676054 0.75283003 0.78839423 -410.25182 0 348700 -410.25182 -410.25182 -0.038781313 -0.053806985 -0.031490376 -0.031046577 -410.25182 0 348800 -410.25182 -410.25182 -4.4368404e-05 -0.0010233383 0.00056573144 0.00032450169 -410.25182 0 348900 -410.25182 -410.25182 2.4501731e-07 -4.9206512e-07 5.0426288e-07 7.2285416e-07 -410.25182 0 349000 -410.25182 -410.25182 -1.4633466e-08 4.61509e-08 -5.7643345e-08 -3.2407952e-08 -410.25182 0 349044 -410.25182 -410.25182 -7.6727062e-09 -4.2755423e-08 -2.2337688e-08 4.2074993e-08 -410.25182 0 Loop time of 0.725968 on 1 procs for 801 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 = -410.249336567 -410.251819228 -410.251819228 Force two-norm initial, final = 0.663209 6.65306e-11 Force max component initial, final = 0.593215 3.65788e-11 Final line search alpha, max atom move = 1 3.65788e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59691 | 0.59691 | 0.59691 | 0.0 | 82.22 Neigh | 0.032755 | 0.032755 | 0.032755 | 0.0 | 4.51 Comm | 0.023483 | 0.023483 | 0.023483 | 0.0 | 3.23 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00077844 | 0.00077844 | 0.00077844 | 0.0 | 0.11 Other | | 0.07188 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 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 : 349044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349044 -410.30306 -410.30306 -159.96252 240.99816 -107.83305 -613.05266 -410.30306 0 349100 -410.30494 -410.30494 -0.43206158 -11.165609 6.4181305 3.4512935 -410.30494 0 349200 -410.30497 -410.30497 0.54796949 -0.38401138 0.83359539 1.1943245 -410.30497 0 349300 -410.30497 -410.30497 0.63759374 0.33481258 0.82857481 0.74939383 -410.30497 0 349400 -410.30497 -410.30497 0.09883125 1.2928875 -1.2307243 0.23433061 -410.30497 0 349500 -410.30497 -410.30497 -0.11044803 0.2924507 -0.17825079 -0.44554401 -410.30497 0 349600 -410.30497 -410.30497 -0.083130032 -0.13959098 -0.020042667 -0.08975645 -410.30497 0 349700 -410.30497 -410.30497 -0.0048075801 0.0025491172 -0.01549866 -0.0014731976 -410.30497 0 349800 -410.30497 -410.30497 7.6912329e-06 0.00078344319 -0.001707867 0.00094749751 -410.30497 0 349900 -410.30497 -410.30497 1.1307831e-08 -7.1503491e-09 1.552275e-07 -1.1415365e-07 -410.30497 0 349968 -410.30497 -410.30497 1.317456e-09 1.7186691e-09 5.148433e-10 1.7188557e-09 -410.30497 0 Loop time of 0.830984 on 1 procs for 924 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.303058369 -410.304971587 -410.304971587 Force two-norm initial, final = 0.595174 3.59733e-12 Force max component initial, final = 0.524619 1.47117e-12 Final line search alpha, max atom move = 1 1.47117e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70039 | 0.70039 | 0.70039 | 0.0 | 84.28 Neigh | 0.018539 | 0.018539 | 0.018539 | 0.0 | 2.23 Comm | 0.026076 | 0.026076 | 0.026076 | 0.0 | 3.14 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.03 Modify | 0.00094104 | 0.00094104 | 0.00094104 | 0.0 | 0.11 Other | | 0.08483 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 349968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349968 -410.34247 -410.34247 -105.54767 224.98194 -90.777552 -450.84739 -410.34247 0 350000 -410.34342 -410.34342 -4.7640274 -3.7195867 8.9507926 -19.523288 -410.34342 0 350100 -410.34348 -410.34348 -6.2963407 -4.3080326 -3.6686065 -10.912383 -410.34348 0 350200 -410.34348 -410.34348 -2.8565911 -1.8707025 -2.8471624 -3.8519082 -410.34348 0 350300 -410.34348 -410.34348 -0.31151748 -0.34314868 -0.36825492 -0.22314884 -410.34348 0 350400 -410.34348 -410.34348 0.027122716 0.018072828 0.028052869 0.03524245 -410.34348 0 350500 -410.34348 -410.34348 0.00051403493 0.00071487132 0.0003420726 0.00048516087 -410.34348 0 350600 -410.34348 -410.34348 0.00014754914 0.00028480386 0.0001179491 3.989446e-05 -410.34348 0 350700 -410.34348 -410.34348 3.0056407e-08 6.9658676e-07 1.0516539e-06 -1.6580714e-06 -410.34348 0 350756 -410.34348 -410.34348 -3.0775056e-08 -5.2548113e-08 -1.8092791e-09 -3.7967776e-08 -410.34348 0 Loop time of 0.691321 on 1 procs for 788 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.342471838 -410.343484615 -410.343484615 Force two-norm initial, final = 0.454117 5.60101e-11 Force max component initial, final = 0.385759 4.49472e-11 Final line search alpha, max atom move = 1 4.49472e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58019 | 0.58019 | 0.58019 | 0.0 | 83.92 Neigh | 0.019552 | 0.019552 | 0.019552 | 0.0 | 2.83 Comm | 0.021786 | 0.021786 | 0.021786 | 0.0 | 3.15 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.11 Other | | 0.06886 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 350756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350756 -410.36057 -410.36057 -29.959905 183.9434 -66.40789 -207.41522 -410.36057 0 350800 -410.36078 -410.36078 7.4356097 -1.0311939 15.848594 7.4894286 -410.36078 0 350900 -410.36079 -410.36079 0.28876881 -0.41158572 0.94528245 0.33260969 -410.36079 0 351000 -410.36079 -410.36079 0.22016723 0.80977223 -1.2709556 1.121685 -410.36079 0 351100 -410.36079 -410.36079 0.058498387 0.14280806 -0.039444574 0.072131677 -410.36079 0 351200 -410.36079 -410.36079 -0.0006161965 0.0006517427 -0.00065218387 -0.0018481483 -410.36079 0 351300 -410.36079 -410.36079 -6.2912209e-05 3.3553938e-05 -0.00018002073 -4.2269834e-05 -410.36079 0 351388 -410.36079 -410.36079 -5.0969327e-08 -4.6694235e-07 -2.1471728e-06 2.4612072e-06 -410.36079 0 Loop time of 0.546136 on 1 procs for 632 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 = -410.36056649 -410.360790846 -410.360790846 Force two-norm initial, final = 0.249682 3.09616e-09 Force max component initial, final = 0.177455 2.10589e-09 Final line search alpha, max atom move = 1 2.10589e-09 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46162 | 0.46162 | 0.46162 | 0.0 | 84.53 Neigh | 0.011773 | 0.011773 | 0.011773 | 0.0 | 2.16 Comm | 0.017018 | 0.017018 | 0.017018 | 0.0 | 3.12 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.12 Other | | 0.05497 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 351388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351388 -410.3529 -410.3529 55.548518 116.66495 -41.108516 91.089118 -410.3529 0 351400 -410.35299 -410.35299 -0.43442694 -2.4650727 -2.9060388 4.0678307 -410.35299 0 351500 -410.35301 -410.35301 -1.5056734 -1.4569138 -0.18577419 -2.8743323 -410.35301 0 351600 -410.35301 -410.35301 -1.4835033 0.739306 -3.4645302 -1.7252859 -410.35301 0 351700 -410.35301 -410.35301 -0.48822882 -0.80136105 -0.85991189 0.1965865 -410.35301 0 351800 -410.35301 -410.35301 0.17725507 0.041788603 0.20172042 0.28825618 -410.35301 0 351900 -410.35301 -410.35301 0.019135226 0.019610989 0.010713866 0.027080822 -410.35301 0 352000 -410.35301 -410.35301 0.00051239721 0.0014851533 0.00080366412 -0.00075162583 -410.35301 0 352100 -410.35301 -410.35301 -1.6838418e-07 1.3044426e-07 -1.0931781e-08 -6.2466501e-07 -410.35301 0 352185 -410.35301 -410.35301 7.7396997e-10 -7.66246e-09 6.1426736e-09 3.8416963e-09 -410.35301 0 Loop time of 0.650911 on 1 procs for 797 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.352900934 -410.353009029 -410.353009029 Force two-norm initial, final = 0.138467 1.09186e-11 Force max component initial, final = 0.0998105 6.55533e-12 Final line search alpha, max atom move = 1 6.55533e-12 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56037 | 0.56037 | 0.56037 | 0.0 | 86.09 Neigh | 0.0043879 | 0.0043879 | 0.0043879 | 0.0 | 0.67 Comm | 0.020104 | 0.020104 | 0.020104 | 0.0 | 3.09 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.03 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.12 Other | | 0.06513 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 352185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352185 -410.31945 -410.31945 136.10439 30.087024 -19.835269 398.06142 -410.31945 0 352200 -410.32023 -410.32023 4.4487134 -1.7135074 13.378391 1.6812566 -410.32023 0 352300 -410.32034 -410.32034 2.6890081 0.38334616 8.4088429 -0.72516476 -410.32034 0 352400 -410.32034 -410.32034 0.43666995 1.2526858 1.3846881 -1.3273641 -410.32034 0 352500 -410.32034 -410.32034 0.10719988 0.435272 -0.3763797 0.26270733 -410.32034 0 352600 -410.32034 -410.32034 0.0077383591 -0.028149659 0.086980467 -0.035615731 -410.32034 0 352642 -410.32034 -410.32034 0.00053352943 0.0019996459 0.0029539017 -0.0033529593 -410.32034 0 Loop time of 0.413915 on 1 procs for 457 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 = -410.319452215 -410.320344015 -410.320344015 Force two-norm initial, final = 0.363797 4.46114e-06 Force max component initial, final = 0.340568 2.86846e-06 Final line search alpha, max atom move = 1 2.86846e-06 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34337 | 0.34337 | 0.34337 | 0.0 | 82.96 Neigh | 0.015712 | 0.015712 | 0.015712 | 0.0 | 3.80 Comm | 0.013247 | 0.013247 | 0.013247 | 0.0 | 3.20 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00046849 | 0.00046849 | 0.00046849 | 0.0 | 0.11 Other | | 0.04102 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 352642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352642 -410.2645 -410.2645 196.28452 -65.66433 -5.3932881 659.91119 -410.2645 0 352700 -410.26668 -410.26668 -45.61066 -15.016719 -61.435219 -60.380044 -410.26668 0 352800 -410.26672 -410.26672 1.0384643 0.57525348 0.44630166 2.0938377 -410.26672 0 352900 -410.26672 -410.26672 -0.42183182 -0.43276924 -0.7012444 -0.13148181 -410.26672 0 353000 -410.26672 -410.26672 -0.089517835 -0.14689923 -0.14535855 0.023704269 -410.26672 0 353100 -410.26672 -410.26672 -0.0013395648 0.00041650954 -3.6246151e-05 -0.0043989577 -410.26672 0 353200 -410.26672 -410.26672 -0.0015745728 -0.0019085594 -0.001530571 -0.001284588 -410.26672 0 353247 -410.26672 -410.26672 0.00035879643 0.00038066372 0.00050481009 0.00019091547 -410.26672 0 Loop time of 0.553155 on 1 procs for 605 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.264496433 -410.266717991 -410.266717991 Force two-norm initial, final = 0.600608 5.73578e-07 Force max component initial, final = 0.564658 4.3201e-07 Final line search alpha, max atom move = 1 4.3201e-07 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4558 | 0.4558 | 0.4558 | 0.0 | 82.40 Neigh | 0.024627 | 0.024627 | 0.024627 | 0.0 | 4.45 Comm | 0.017872 | 0.017872 | 0.017872 | 0.0 | 3.23 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.00063539 | 0.00063539 | 0.00063539 | 0.0 | 0.11 Other | | 0.0541 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 353247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353247 -410.19453 -410.19453 228.90996 -157.42382 2.9599234 841.19377 -410.19453 0 353300 -410.19792 -410.19792 22.842141 -21.228354 74.593858 15.160919 -410.19792 0 353400 -410.198 -410.198 0.59314479 2.3050308 -1.5944826 1.0688862 -410.198 0 353500 -410.198 -410.198 -0.65556424 -1.0698417 0.18636273 -1.0832138 -410.198 0 353600 -410.198 -410.198 0.11483113 0.90082872 -0.376406 -0.17992933 -410.198 0 353700 -410.198 -410.198 -0.0018686331 -0.034113744 0.015352561 0.013155284 -410.198 0 353800 -410.198 -410.198 -6.7726929e-05 8.4537567e-05 -0.00010911597 -0.00017860238 -410.198 0 353834 -410.198 -410.198 -4.642552e-05 -0.00010722439 -0.00013277984 0.00010072767 -410.198 0 Loop time of 0.521287 on 1 procs for 587 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 = -410.194533923 -410.197996108 -410.197996108 Force two-norm initial, final = 0.773421 3.78716e-07 Force max component initial, final = 0.719883 1.13649e-07 Final line search alpha, max atom move = 1 1.13649e-07 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42399 | 0.42399 | 0.42399 | 0.0 | 81.33 Neigh | 0.029366 | 0.029366 | 0.029366 | 0.0 | 5.63 Comm | 0.016943 | 0.016943 | 0.016943 | 0.0 | 3.25 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.03 Modify | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.11 Other | | 0.05027 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 353834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353834 -410.11619 -410.11619 244.29766 -222.60571 11.327071 944.17162 -410.11619 0 353900 -410.12038 -410.12038 2.2089413 2.7250183 4.5994135 -0.69760806 -410.12038 0 354000 -410.12042 -410.12042 2.591173 1.8544536 4.2877411 1.6313244 -410.12042 0 354100 -410.12042 -410.12042 -0.72346258 -0.83140773 0.72068648 -2.0596665 -410.12042 0 354200 -410.12042 -410.12042 -0.21596437 -0.25625957 -0.23043246 -0.16120107 -410.12042 0 354300 -410.12042 -410.12042 -0.0049832355 0.01811191 -0.0093442523 -0.023717365 -410.12042 0 354400 -410.12042 -410.12042 -0.0002523241 -0.00027473638 1.7469738e-05 -0.00049970567 -410.12042 0 354500 -410.12042 -410.12042 -1.9686607e-06 -2.3323347e-06 -2.806658e-06 -7.6698926e-07 -410.12042 0 354600 -410.12042 -410.12042 -1.5468889e-09 -9.1568108e-09 -3.28014e-09 7.796284e-09 -410.12042 0 354611 -410.12042 -410.12042 4.7110787e-10 2.3140451e-08 -1.0309225e-08 -1.1417902e-08 -410.12042 0 Loop time of 0.672618 on 1 procs for 777 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.116191136 -410.120424258 -410.120424258 Force two-norm initial, final = 0.875561 2.46092e-11 Force max component initial, final = 0.808153 1.98157e-11 Final line search alpha, max atom move = 1 1.98157e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55378 | 0.55378 | 0.55378 | 0.0 | 82.33 Neigh | 0.031138 | 0.031138 | 0.031138 | 0.0 | 4.63 Comm | 0.021767 | 0.021767 | 0.021767 | 0.0 | 3.24 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00078678 | 0.00078678 | 0.00078678 | 0.0 | 0.12 Other | | 0.065 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 354611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354611 -410.03556 -410.03556 257.48259 -241.81055 23.541855 990.71647 -410.03556 0 354700 -410.04004 -410.04004 -2.1459222 -0.86608383 3.5329803 -9.104663 -410.04004 0 354800 -410.04006 -410.04006 -0.71923099 -0.73588671 -1.7808791 0.35907283 -410.04006 0 354900 -410.04006 -410.04006 -0.93470502 0.12995153 -1.081968 -1.8520986 -410.04006 0 355000 -410.04006 -410.04006 0.028761507 0.1973592 0.11184559 -0.22292027 -410.04006 0 355100 -410.04006 -410.04006 -0.0049342488 -0.0067805118 -0.0061029265 -0.0019193081 -410.04006 0 355200 -410.04006 -410.04006 -0.00022158926 -0.00028784878 -0.0001493656 -0.00022755339 -410.04006 0 Loop time of 0.57073 on 1 procs for 589 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 = -410.035559048 -410.040058661 -410.040058661 Force two-norm initial, final = 0.919234 3.61141e-07 Force max component initial, final = 0.848156 2.46541e-07 Final line search alpha, max atom move = 1 2.46541e-07 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45868 | 0.45868 | 0.45868 | 0.0 | 80.37 Neigh | 0.036988 | 0.036988 | 0.036988 | 0.0 | 6.48 Comm | 0.018841 | 0.018841 | 0.018841 | 0.0 | 3.30 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.11 Other | | 0.05546 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 355200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355200 -409.95817 -409.95817 270.58434 -216.62461 35.954887 992.42276 -409.95817 0 355300 -409.96249 -409.96249 -4.4801845 -24.262866 -10.458832 21.281144 -409.96249 0 355400 -409.9625 -409.9625 -0.26749528 -0.21803628 -0.54500908 -0.039440478 -409.9625 0 355500 -409.9625 -409.9625 -0.070717713 -0.1505825 0.21505285 -0.27662349 -409.9625 0 355600 -409.9625 -409.9625 -0.70759491 -0.74552126 -0.447811 -0.92945247 -409.9625 0 355698 -409.9625 -409.9625 -0.016357911 -0.064248507 0.080509567 -0.065334795 -409.9625 0 Loop time of 0.43914 on 1 procs for 498 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.958172831 -409.962500716 -409.962500716 Force two-norm initial, final = 0.914185 0.000119651 Force max component initial, final = 0.849795 6.89525e-05 Final line search alpha, max atom move = 1 6.89525e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35394 | 0.35394 | 0.35394 | 0.0 | 80.60 Neigh | 0.028333 | 0.028333 | 0.028333 | 0.0 | 6.45 Comm | 0.014612 | 0.014612 | 0.014612 | 0.0 | 3.33 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.11 Other | | 0.04167 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 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 : 355698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355698 -409.8886 -409.8886 274.8654 -164.4239 42.60462 946.41547 -409.8886 0 355700 -409.88889 -409.88889 30.804259 102.98124 102.28338 -112.85185 -409.88889 0 355800 -409.89238 -409.89238 1.3347326 2.6130188 1.8288131 -0.43763417 -409.89238 0 355900 -409.89238 -409.89238 -1.7661461 -4.6961079 -0.029950082 -0.57238036 -409.89238 0 356000 -409.89238 -409.89238 -0.25176415 0.11324884 -0.65611283 -0.21242846 -409.89238 0 356100 -409.89238 -409.89238 0.15121335 0.063401081 0.17654693 0.21369205 -409.89238 0 356200 -409.89238 -409.89238 0.016506936 0.00049028475 0.022636652 0.02639387 -409.89238 0 356300 -409.89238 -409.89238 2.5506747e-05 -9.0595572e-06 2.7245212e-05 5.8334587e-05 -409.89238 0 356400 -409.89238 -409.89238 7.1071217e-07 1.2813644e-06 -3.9153754e-07 1.2423096e-06 -409.89238 0 356500 -409.89238 -409.89238 -4.5756784e-09 -9.3877779e-09 -1.1116524e-09 -3.2276048e-09 -409.89238 0 356501 -409.89238 -409.89238 6.6818712e-08 9.2969539e-08 5.0164182e-08 5.7322414e-08 -409.89238 0 Loop time of 0.747356 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 = -409.888600221 -409.892381113 -409.892381113 Force two-norm initial, final = 0.863103 1.06846e-10 Force max component initial, final = 0.810585 7.96582e-11 Final line search alpha, max atom move = 1 7.96582e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61357 | 0.61357 | 0.61357 | 0.0 | 82.10 Neigh | 0.03268 | 0.03268 | 0.03268 | 0.0 | 4.37 Comm | 0.024709 | 0.024709 | 0.024709 | 0.0 | 3.31 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.03 Modify | 0.00087738 | 0.00087738 | 0.00087738 | 0.0 | 0.12 Other | | 0.07533 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 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 : 356501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356501 -409.82975 -409.82975 261.16579 -105.56872 39.192326 849.87376 -409.82975 0 356600 -409.8327 -409.8327 -3.025194 -7.659808 -7.2917234 5.8759493 -409.8327 0 356700 -409.83271 -409.83271 0.55407787 0.51732352 -2.0924266 3.2373367 -409.83271 0 356800 -409.83271 -409.83271 0.088388705 -0.23479664 0.3244707 0.17549205 -409.83271 0 356900 -409.83271 -409.83271 0.19928071 0.22964826 0.1840114 0.18418248 -409.83271 0 357000 -409.83271 -409.83271 0.00025891011 0.0053258289 -0.00055569856 -0.0039934 -409.83271 0 357100 -409.83271 -409.83271 7.9922192e-06 9.305261e-06 9.6857943e-06 4.9856021e-06 -409.83271 0 357172 -409.83271 -409.83271 1.0817784e-07 -5.1735878e-08 -8.6856783e-08 4.6312619e-07 -409.83271 0 Loop time of 0.626642 on 1 procs for 671 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.829752203 -409.832713823 -409.832713823 Force two-norm initial, final = 0.768329 1.42394e-09 Force max component initial, final = 0.728074 3.96711e-10 Final line search alpha, max atom move = 1 3.96711e-10 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51121 | 0.51121 | 0.51121 | 0.0 | 81.58 Neigh | 0.031015 | 0.031015 | 0.031015 | 0.0 | 4.95 Comm | 0.020649 | 0.020649 | 0.020649 | 0.0 | 3.30 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.12 Other | | 0.06288 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 Neighbor list builds = 65 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 : 357172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357172 -409.78264 -409.78264 225.43183 -62.841156 27.359266 711.77739 -409.78264 0 357200 -409.78455 -409.78455 -3.6436975 10.38938 30.383026 -51.703499 -409.78455 0 357300 -409.78468 -409.78468 0.66323987 -1.156938 0.92900278 2.2176549 -409.78468 0 357400 -409.78468 -409.78468 2.2281061 3.9269257 2.028323 0.7290697 -409.78468 0 357500 -409.78468 -409.78468 -0.075250004 0.44170232 -0.953715 0.28626267 -409.78468 0 357600 -409.78468 -409.78468 -0.27488299 -0.27440539 -0.32254181 -0.22770179 -409.78468 0 357700 -409.78468 -409.78468 -0.0002981172 0.003275614 -0.0048362209 0.00066625531 -409.78468 0 357800 -409.78468 -409.78468 0.0022916135 0.0020416536 0.0027931327 0.0020400543 -409.78468 0 357900 -409.78468 -409.78468 -7.4221117e-07 4.6498152e-05 -4.5837052e-05 -2.887734e-06 -409.78468 0 357996 -409.78468 -409.78468 -6.9540034e-09 1.154306e-08 -2.812406e-08 -4.2810107e-09 -409.78468 0 Loop time of 0.710085 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 = -409.78264465 -409.784683483 -409.784683483 Force two-norm initial, final = 0.640007 3.09238e-11 Force max component initial, final = 0.60991 2.41042e-11 Final line search alpha, max atom move = 1 2.41042e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59466 | 0.59466 | 0.59466 | 0.0 | 83.74 Neigh | 0.019786 | 0.019786 | 0.019786 | 0.0 | 2.79 Comm | 0.022714 | 0.022714 | 0.022714 | 0.0 | 3.20 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00083876 | 0.00083876 | 0.00083876 | 0.0 | 0.12 Other | | 0.07193 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 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 : 357996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357996 -409.74713 -409.74713 173.32168 -43.416741 12.717548 550.66424 -409.74713 0 358000 -409.7476 -409.7476 -337.23021 -542.46625 -714.6198 245.39542 -409.7476 0 358100 -409.74833 -409.74833 2.6265285 5.0875225 -1.8335362 4.6255991 -409.74833 0 358200 -409.74833 -409.74833 -0.05596771 0.029962047 -0.055747606 -0.14211757 -409.74833 0 358300 -409.74833 -409.74833 -0.10191508 -0.0081875372 -0.17655772 -0.12099999 -409.74833 0 358400 -409.74833 -409.74833 0.003002966 -0.0065474119 0.011933401 0.0036229088 -409.74833 0 358500 -409.74833 -409.74833 -1.7251134e-06 -7.1306018e-06 -5.2658723e-06 7.2211338e-06 -409.74833 0 358600 -409.74833 -409.74833 8.2762137e-10 6.6134697e-09 8.4096312e-09 -1.2540237e-08 -409.74833 0 358621 -409.74833 -409.74833 -1.8253382e-09 -6.5526446e-09 -6.3357984e-10 1.7102098e-09 -409.74833 0 Loop time of 0.531234 on 1 procs for 625 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.747131183 -409.748327352 -409.748327352 Force two-norm initial, final = 0.493639 1.08531e-11 Force max component initial, final = 0.471951 5.61712e-12 Final line search alpha, max atom move = 1 5.61712e-12 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43864 | 0.43864 | 0.43864 | 0.0 | 82.57 Neigh | 0.022619 | 0.022619 | 0.022619 | 0.0 | 4.26 Comm | 0.017392 | 0.017392 | 0.017392 | 0.0 | 3.27 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.12 Other | | 0.05184 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 358621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358621 -409.72319 -409.72319 117.13428 -33.70211 2.7752609 382.3297 -409.72319 0 358700 -409.72373 -409.72373 -18.182899 -9.6140103 -18.707242 -26.227444 -409.72373 0 358800 -409.72374 -409.72374 -3.9053768 -1.6098359 -3.1934087 -6.9128859 -409.72374 0 358900 -409.72374 -409.72374 -2.9671339 -2.5855011 -3.9934241 -2.3224765 -409.72374 0 359000 -409.72374 -409.72374 0.69014011 0.96838248 0.49933333 0.60270452 -409.72374 0 359100 -409.72374 -409.72374 0.21997216 0.19408478 0.23059899 0.23523272 -409.72374 0 359200 -409.72374 -409.72374 0.053163658 0.042410601 0.056254122 0.060826252 -409.72374 0 359300 -409.72374 -409.72374 0.0097839882 0.018604217 -0.0029966106 0.013744358 -409.72374 0 359400 -409.72374 -409.72374 -1.5106454e-06 -1.5956923e-05 1.5267816e-05 -3.8428285e-06 -409.72374 0 359500 -409.72374 -409.72374 1.3328801e-05 1.3445244e-05 1.2850631e-05 1.3690529e-05 -409.72374 0 359558 -409.72374 -409.72374 4.6236331e-09 -1.6262914e-09 2.6582597e-08 -1.1085406e-08 -409.72374 0 Loop time of 0.801688 on 1 procs for 937 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 = -409.723188648 -409.723743564 -409.723743564 Force two-norm initial, final = 0.341841 2.98349e-11 Force max component initial, final = 0.32773 2.27893e-11 Final line search alpha, max atom move = 1 2.27893e-11 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67747 | 0.67747 | 0.67747 | 0.0 | 84.51 Neigh | 0.016604 | 0.016604 | 0.016604 | 0.0 | 2.07 Comm | 0.025382 | 0.025382 | 0.025382 | 0.0 | 3.17 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.00096965 | 0.00096965 | 0.00096965 | 0.0 | 0.12 Other | | 0.0811 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 359558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359558 -409.71157 -409.71157 67.628678 -12.761757 0.41287867 215.23491 -409.71157 0 359600 -409.71172 -409.71172 -1.5592259 -0.5718816 -2.1102019 -1.9955942 -409.71172 0 359700 -409.71173 -409.71173 0.0060433243 0.45989042 -0.59631317 0.15455272 -409.71173 0 359800 -409.71173 -409.71173 -0.26166678 -0.21646647 -0.068358245 -0.50017562 -409.71173 0 359900 -409.71173 -409.71173 0.0081231512 -0.038525242 -0.00705514 0.069949836 -409.71173 0 360000 -409.71173 -409.71173 -0.0038804867 -0.0087606843 0.0027131306 -0.0055939064 -409.71173 0 360100 -409.71173 -409.71173 -3.2621383e-05 -6.2136528e-05 -5.0749438e-05 1.5021818e-05 -409.71173 0 360200 -409.71173 -409.71173 -1.5463022e-06 -1.4905248e-06 -1.5843814e-06 -1.5640003e-06 -409.71173 0 360300 -409.71173 -409.71173 3.3014167e-09 -2.698476e-08 5.2796938e-08 -1.5907928e-08 -409.71173 0 360344 -409.71173 -409.71173 -4.6376923e-09 -2.5962807e-09 -8.1305991e-09 -3.1861973e-09 -409.71173 0 Loop time of 0.663437 on 1 procs for 786 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.711568105 -409.711728023 -409.711728023 Force two-norm initial, final = 0.190832 1.3962e-11 Force max component initial, final = 0.184518 6.97077e-12 Final line search alpha, max atom move = 1 6.97077e-12 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56292 | 0.56292 | 0.56292 | 0.0 | 84.85 Neigh | 0.010593 | 0.010593 | 0.010593 | 0.0 | 1.60 Comm | 0.020977 | 0.020977 | 0.020977 | 0.0 | 3.16 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 0.12 Other | | 0.06802 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 360344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360344 -409.713 -409.713 26.646844 26.337583 2.5569149 51.046033 -409.713 0 360400 -409.71301 -409.71301 0.28746359 0.51727334 0.30642101 0.038696431 -409.71301 0 360500 -409.71301 -409.71301 -0.010856445 0.22614489 0.064572093 -0.32328632 -409.71301 0 360600 -409.71301 -409.71301 -0.021111865 -0.032424598 0.011460368 -0.042371365 -409.71301 0 360700 -409.71301 -409.71301 -0.0016874654 0.032572166 0.0338847 -0.071519262 -409.71301 0 360800 -409.71301 -409.71301 -0.00019136952 -0.00017075685 -0.00019302145 -0.00021033025 -409.71301 0 360900 -409.71301 -409.71301 -6.4720479e-08 1.2237636e-06 -1.4091351e-06 -8.7900136e-09 -409.71301 0 361000 -409.71301 -409.71301 -7.5688738e-09 -5.3338084e-09 -1.4717859e-08 -2.6549543e-09 -409.71301 0 361014 -409.71301 -409.71301 -1.0418983e-08 -6.0032103e-09 -1.7599508e-08 -7.6542317e-09 -409.71301 0 Loop time of 0.552366 on 1 procs for 670 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.712997055 -409.713009858 -409.713009858 Force two-norm initial, final = 0.0509727 2.01889e-11 Force max component initial, final = 0.0437638 1.50892e-11 Final line search alpha, max atom move = 1 1.50892e-11 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47441 | 0.47441 | 0.47441 | 0.0 | 85.89 Neigh | 0.0029233 | 0.0029233 | 0.0029233 | 0.0 | 0.53 Comm | 0.01709 | 0.01709 | 0.01709 | 0.0 | 3.09 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.03 Modify | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 0.12 Other | | 0.05713 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 361014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361014 -409.72709 -409.72709 -18.990829 56.414779 3.8490314 -117.2363 -409.72709 0 361100 -409.7272 -409.7272 -1.5766224 -5.3373953 -0.28521743 0.8927454 -409.7272 0 361200 -409.7272 -409.7272 1.9365372 1.2631061 3.3664193 1.1800863 -409.7272 0 361300 -409.7272 -409.7272 -0.39554543 0.29508263 -0.54752891 -0.93419003 -409.7272 0 361400 -409.7272 -409.7272 0.013791386 -0.091050764 -0.015729887 0.14815481 -409.7272 0 361500 -409.7272 -409.7272 -0.00016052873 0.00064975651 0.0012891584 -0.0024205011 -409.7272 0 361600 -409.7272 -409.7272 -1.4366392e-07 -4.7189856e-06 -6.4042421e-06 1.0692236e-05 -409.7272 0 361686 -409.7272 -409.7272 1.0748746e-08 6.6543561e-08 2.8860147e-08 -6.315747e-08 -409.7272 0 Loop time of 0.546455 on 1 procs for 672 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 = -409.727090558 -409.727198943 -409.727198943 Force two-norm initial, final = 0.120446 1.3588e-10 Force max component initial, final = 0.100513 5.70484e-11 Final line search alpha, max atom move = 1 5.70484e-11 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46287 | 0.46287 | 0.46287 | 0.0 | 84.70 Neigh | 0.010889 | 0.010889 | 0.010889 | 0.0 | 1.99 Comm | 0.016938 | 0.016938 | 0.016938 | 0.0 | 3.10 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 0.12 Other | | 0.05499 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 361686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361686 -409.75256 -409.75256 -78.925436 59.800715 -0.40701952 -296.17 -409.75256 0 361700 -409.75298 -409.75298 36.476618 81.744453 -9.3794624 37.064863 -409.75298 0 361800 -409.75303 -409.75303 0.16421442 0.68538454 -0.52121351 0.32847221 -409.75303 0 361900 -409.75303 -409.75303 -1.2661868 -1.1654196 -0.99362088 -1.6395199 -409.75303 0 362000 -409.75303 -409.75303 -0.026963589 -0.035337262 -0.01777056 -0.027782944 -409.75303 0 362100 -409.75303 -409.75303 3.1452726e-08 2.1052511e-06 1.6695609e-06 -3.6804538e-06 -409.75303 0 362200 -409.75303 -409.75303 2.8983555e-08 -1.2636318e-08 7.0585348e-08 2.9001635e-08 -409.75303 0 362214 -409.75303 -409.75303 1.957675e-08 4.8266488e-08 3.318577e-08 -2.2722008e-08 -409.75303 0 Loop time of 0.450461 on 1 procs for 528 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 = -409.752562531 -409.753027708 -409.753027708 Force two-norm initial, final = 0.273845 5.93284e-11 Force max component initial, final = 0.253917 4.13756e-11 Final line search alpha, max atom move = 1 4.13756e-11 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3758 | 0.3758 | 0.3758 | 0.0 | 83.43 Neigh | 0.014113 | 0.014113 | 0.014113 | 0.0 | 3.13 Comm | 0.014619 | 0.014619 | 0.014619 | 0.0 | 3.25 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.03 Modify | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 0.12 Other | | 0.04528 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 362214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362214 -409.78861 -409.78861 -147.65294 53.418562 -12.020319 -484.35707 -409.78861 0 362300 -409.78971 -409.78971 -1.0606455 1.9315511 -5.8530088 0.7395212 -409.78971 0 362400 -409.78971 -409.78971 0.8853291 0.061130053 0.74307968 1.8517776 -409.78971 0 362500 -409.78971 -409.78971 0.92716465 0.66590902 1.3753675 0.74021742 -409.78971 0 362600 -409.78971 -409.78971 -0.18675718 -0.08590276 0.038295433 -0.51266422 -409.78971 0 362700 -409.78971 -409.78971 -0.003621185 0.036774117 -0.0074623947 -0.040175278 -409.78971 0 362800 -409.78971 -409.78971 -1.1595432e-05 -3.250287e-06 -1.2995674e-05 -1.8540336e-05 -409.78971 0 362900 -409.78971 -409.78971 7.3562376e-08 9.6512269e-08 4.3146472e-08 8.1028386e-08 -409.78971 0 362942 -409.78971 -409.78971 -4.9537712e-08 -1.2076899e-08 -7.1549713e-08 -6.4986523e-08 -409.78971 0 Loop time of 0.613084 on 1 procs for 728 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.788608131 -409.789713611 -409.789713611 Force two-norm initial, final = 0.438292 8.39235e-11 Force max component initial, final = 0.415223 6.1328e-11 Final line search alpha, max atom move = 1 6.1328e-11 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50924 | 0.50924 | 0.50924 | 0.0 | 83.06 Neigh | 0.020748 | 0.020748 | 0.020748 | 0.0 | 3.38 Comm | 0.020015 | 0.020015 | 0.020015 | 0.0 | 3.26 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 0.12 Other | | 0.06222 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 362942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362942 -409.83562 -409.83562 -213.57761 56.696429 -27.389763 -670.0395 -409.83562 0 363000 -409.83759 -409.83759 5.912273 6.8641558 50.844902 -39.972239 -409.83759 0 363100 -409.83762 -409.83762 -0.16591189 0.047069139 -0.22634191 -0.31846291 -409.83762 0 363200 -409.83762 -409.83762 -0.25601485 -0.0021706852 -0.4514006 -0.31447326 -409.83762 0 363300 -409.83762 -409.83762 -0.12239686 0.18615099 -0.23669486 -0.3166467 -409.83762 0 363400 -409.83762 -409.83762 -0.0054484325 -0.0042802402 -0.0026862928 -0.0093787644 -409.83762 0 363500 -409.83762 -409.83762 0.00020896141 0.00023838346 0.00017513097 0.00021336979 -409.83762 0 363600 -409.83762 -409.83762 -3.3558683e-07 -5.0757821e-07 -4.1086319e-07 -8.8319079e-08 -409.83762 0 363700 -409.83762 -409.83762 -1.29952e-08 -2.1704303e-08 -1.5012002e-08 -2.2692954e-09 -409.83762 0 363725 -409.83762 -409.83762 7.1061362e-09 1.4603298e-08 7.3390408e-09 -6.2392992e-10 -409.83762 0 Loop time of 0.694051 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 = -409.835618334 -409.837621859 -409.837621859 Force two-norm initial, final = 0.602395 1.92257e-11 Force max component initial, final = 0.574322 1.25138e-11 Final line search alpha, max atom move = 1 1.25138e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5648 | 0.5648 | 0.5648 | 0.0 | 81.38 Neigh | 0.035865 | 0.035865 | 0.035865 | 0.0 | 5.17 Comm | 0.02316 | 0.02316 | 0.02316 | 0.0 | 3.34 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.11 Other | | 0.06929 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 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 : 363725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363725 -409.89426 -409.89426 -261.24915 82.389888 -38.968566 -827.16878 -409.89426 0 363800 -409.89724 -409.89724 -2.2993148 -0.91038583 -6.559722 0.57216353 -409.89724 0 363900 -409.89727 -409.89727 2.3552694 0.2462942 6.6091851 0.21032898 -409.89727 0 364000 -409.89727 -409.89727 0.97038505 2.1056078 1.2055233 -0.39997597 -409.89727 0 364100 -409.89727 -409.89727 -0.43625506 -0.49602091 -0.40800128 -0.404743 -409.89727 0 364200 -409.89727 -409.89727 -0.11127064 -0.055356069 -0.17504191 -0.10341396 -409.89727 0 364300 -409.89727 -409.89727 -4.5195887e-06 -0.00029287164 -5.2349288e-05 0.00033166217 -409.89727 0 364400 -409.89727 -409.89727 6.4776758e-06 1.4593812e-06 8.6918344e-06 9.2818118e-06 -409.89727 0 364500 -409.89727 -409.89727 -2.0494263e-09 3.8572943e-08 1.1412197e-08 -5.6133419e-08 -409.89727 0 364521 -409.89727 -409.89727 -1.1326086e-09 -6.3655545e-09 -8.0966811e-09 1.106441e-08 -409.89727 0 Loop time of 0.683747 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 = -409.894264914 -409.897268726 -409.897268726 Force two-norm initial, final = 0.743366 2.51497e-11 Force max component initial, final = 0.70886 9.48292e-12 Final line search alpha, max atom move = 1 9.48292e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56868 | 0.56868 | 0.56868 | 0.0 | 83.17 Neigh | 0.022595 | 0.022595 | 0.022595 | 0.0 | 3.30 Comm | 0.022114 | 0.022114 | 0.022114 | 0.0 | 3.23 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.0008347 | 0.0008347 | 0.0008347 | 0.0 | 0.12 Other | | 0.06938 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 364521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364521 -409.96397 -409.96397 -282.80452 125.19292 -41.468005 -932.13846 -409.96397 0 364600 -409.96781 -409.96781 40.282512 51.252463 84.483883 -14.888809 -409.96781 0 364700 -409.96783 -409.96783 -2.5785921 -4.5395877 -0.42524032 -2.7709483 -409.96783 0 364800 -409.96783 -409.96783 0.62524768 0.94903045 0.67340486 0.25330774 -409.96783 0 364900 -409.96783 -409.96783 -0.13938044 -0.11884816 -0.16185521 -0.13743794 -409.96783 0 365000 -409.96783 -409.96783 -0.00024511865 -0.0006727821 -0.00080147765 0.00073890382 -409.96783 0 365100 -409.96783 -409.96783 -4.78532e-07 -7.4348468e-06 3.3794664e-06 2.6197844e-06 -409.96783 0 365200 -409.96783 -409.96783 -5.8371348e-09 -1.5058986e-08 -5.8864571e-09 3.4340387e-09 -409.96783 0 365244 -409.96783 -409.96783 -1.979824e-08 -6.9841583e-09 -1.8165132e-10 -5.2228911e-08 -409.96783 0 Loop time of 0.67182 on 1 procs for 723 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 = -409.963968113 -409.96783376 -409.96783376 Force two-norm initial, final = 0.840918 4.64763e-11 Force max component initial, final = 0.798619 4.47543e-11 Final line search alpha, max atom move = 1 4.47543e-11 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54551 | 0.54551 | 0.54551 | 0.0 | 81.20 Neigh | 0.033849 | 0.033849 | 0.033849 | 0.0 | 5.04 Comm | 0.022471 | 0.022471 | 0.022471 | 0.0 | 3.34 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.03 Modify | 0.00085354 | 0.00085354 | 0.00085354 | 0.0 | 0.13 Other | | 0.06897 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 365244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365244 -410.04205 -410.04205 -281.81462 168.02019 -34.907637 -978.55642 -410.04205 0 365300 -410.04635 -410.04635 -12.489183 -53.314662 37.513918 -21.666806 -410.04635 0 365400 -410.04646 -410.04646 -1.1231476 0.75592884 -6.981514 2.8561424 -410.04646 0 365500 -410.04646 -410.04646 -0.11275848 0.21464672 -0.35804091 -0.19488124 -410.04646 0 365600 -410.04646 -410.04646 -0.0054559185 0.034635355 0.024267393 -0.075270504 -410.04646 0 365700 -410.04646 -410.04646 0.0009054068 -0.00042083759 0.0013318676 0.0018051904 -410.04646 0 365800 -410.04646 -410.04646 -1.6861632e-07 -8.3863719e-06 -1.320392e-05 2.1084443e-05 -410.04646 0 365900 -410.04646 -410.04646 -3.6240578e-08 -1.33872e-08 -3.0700684e-08 -6.4633851e-08 -410.04646 0 365910 -410.04646 -410.04646 -1.5134254e-08 -3.1116216e-08 4.7947358e-10 -1.4766021e-08 -410.04646 0 Loop time of 0.584453 on 1 procs for 666 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 = -410.042054243 -410.0464578 -410.0464578 Force two-norm initial, final = 0.888469 4.48404e-11 Force max component initial, final = 0.838168 2.66399e-11 Final line search alpha, max atom move = 1 2.66399e-11 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48373 | 0.48373 | 0.48373 | 0.0 | 82.77 Neigh | 0.02098 | 0.02098 | 0.02098 | 0.0 | 3.59 Comm | 0.019032 | 0.019032 | 0.019032 | 0.0 | 3.26 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 0.12 Other | | 0.05989 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 365910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365910 -410.12401 -410.12401 -268.36505 192.98379 -25.12697 -972.95198 -410.12401 0 366000 -410.12852 -410.12852 -3.4139255 -5.7072021 -3.7729355 -0.76163899 -410.12852 0 366100 -410.12854 -410.12854 -0.71745743 -2.6967306 1.9852322 -1.4408739 -410.12854 0 366200 -410.12854 -410.12854 -0.032928167 -0.019543989 0.040520231 -0.11976074 -410.12854 0 366300 -410.12854 -410.12854 -0.069142838 -0.10680377 0.066911925 -0.16753667 -410.12854 0 366400 -410.12854 -410.12854 -2.4103649e-05 0.00011616298 -0.00015090979 -3.7564132e-05 -410.12854 0 366485 -410.12854 -410.12854 1.9228492e-06 6.0643404e-07 -5.7255998e-06 1.0887713e-05 -410.12854 0 Loop time of 0.505046 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 = -410.124006143 -410.128537356 -410.128537356 Force two-norm initial, final = 0.888693 1.08245e-08 Force max component initial, final = 0.833155 9.32536e-09 Final line search alpha, max atom move = 1 9.32536e-09 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40329 | 0.40329 | 0.40329 | 0.0 | 79.85 Neigh | 0.034553 | 0.034553 | 0.034553 | 0.0 | 6.84 Comm | 0.017104 | 0.017104 | 0.017104 | 0.0 | 3.39 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.02 Modify | 0.00057817 | 0.00057817 | 0.00057817 | 0.0 | 0.11 Other | | 0.04943 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 366485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366485 -410.20413 -410.20413 -253.40795 181.86112 -20.006579 -922.07838 -410.20413 0 366500 -410.2078 -410.2078 -57.670376 -278.12236 62.130247 42.980989 -410.2078 0 366600 -410.20832 -410.20832 -13.452664 -5.053605 -46.213864 10.909477 -410.20832 0 366700 -410.20834 -410.20834 0.27077746 -0.075483311 -0.24605682 1.1338725 -410.20834 0 366800 -410.20834 -410.20834 0.092124914 -0.29494033 0.30056102 0.27075405 -410.20834 0 366900 -410.20834 -410.20834 0.0014763272 0.0071856994 0.0075542653 -0.010310983 -410.20834 0 366959 -410.20834 -410.20834 -0.00057016741 0.0064723345 -0.0016110004 -0.0065718364 -410.20834 0 Loop time of 0.469187 on 1 procs for 474 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 = -410.204129225 -410.208337144 -410.208337144 Force two-norm initial, final = 0.843089 8.04098e-06 Force max component initial, final = 0.789404 5.6275e-06 Final line search alpha, max atom move = 1 5.6275e-06 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35976 | 0.35976 | 0.35976 | 0.0 | 76.68 Neigh | 0.047051 | 0.047051 | 0.047051 | 0.0 | 10.03 Comm | 0.016449 | 0.016449 | 0.016449 | 0.0 | 3.51 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 0.11 Other | | 0.04532 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 100 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 366959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366959 -410.27608 -410.27608 -237.48056 130.08436 -22.686683 -819.83935 -410.27608 0 367000 -410.2793 -410.2793 -4.1001719 -1.870305 -6.5361297 -3.8940811 -410.2793 0 367100 -410.27947 -410.27947 2.1927498 2.4777838 2.8261803 1.2742854 -410.27947 0 367200 -410.27947 -410.27947 -1.2358791 -1.3294504 -1.71315 -0.66503687 -410.27947 0 367300 -410.27947 -410.27947 -0.30806389 -0.37221402 -0.65080481 0.098827146 -410.27947 0 367400 -410.27947 -410.27947 0.13619181 0.15161415 0.16031355 0.096647714 -410.27947 0 367454 -410.27947 -410.27947 0.0026712238 0.0052185337 0.0057422613 -0.0029471236 -410.27947 0 Loop time of 0.416664 on 1 procs for 495 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.276082996 -410.279470677 -410.279470677 Force two-norm initial, final = 0.745502 1.59574e-05 Force max component initial, final = 0.701721 4.91405e-06 Final line search alpha, max atom move = 1 4.91405e-06 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34655 | 0.34655 | 0.34655 | 0.0 | 83.17 Neigh | 0.01363 | 0.01363 | 0.01363 | 0.0 | 3.27 Comm | 0.013716 | 0.013716 | 0.013716 | 0.0 | 3.29 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.11 Other | | 0.04221 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 367454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367454 -410.33313 -410.33313 -207.05281 51.90661 -24.593628 -648.4714 -410.33313 0 367500 -410.33518 -410.33518 15.974994 4.7137683 14.589479 28.621735 -410.33518 0 367600 -410.33526 -410.33526 -2.5464081 2.4591897 -9.3512626 -0.74715134 -410.33526 0 367700 -410.33526 -410.33526 -0.54996499 -1.4696311 0.20152691 -0.38179079 -410.33526 0 367800 -410.33526 -410.33526 -0.0050809138 -0.025178616 -0.15524234 0.16517821 -410.33526 0 367900 -410.33526 -410.33526 -0.0012386941 0.0027204159 -0.0035013258 -0.0029351723 -410.33526 0 368000 -410.33526 -410.33526 2.2180769e-06 4.4345579e-05 -1.6467347e-05 -2.1224001e-05 -410.33526 0 368100 -410.33526 -410.33526 -6.8186959e-08 -4.9763471e-07 7.3634195e-08 2.1943964e-07 -410.33526 0 368188 -410.33526 -410.33526 -1.0019997e-09 9.2125424e-09 -1.1056514e-09 -1.111289e-08 -410.33526 0 Loop time of 0.606275 on 1 procs for 734 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.333134877 -410.335264308 -410.335264308 Force two-norm initial, final = 0.584942 1.26695e-11 Force max component initial, final = 0.55493 9.51128e-12 Final line search alpha, max atom move = 1 9.51128e-12 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49571 | 0.49571 | 0.49571 | 0.0 | 81.76 Neigh | 0.029825 | 0.029825 | 0.029825 | 0.0 | 4.92 Comm | 0.020369 | 0.020369 | 0.020369 | 0.0 | 3.36 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.12 Other | | 0.05952 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15645 ave 15645 max 15645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15645 Ave neighs/atom = 134.871 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 : 368188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368188 -410.36877 -410.36877 -149.16406 -33.479976 -13.833127 -400.17907 -410.36877 0 368200 -410.36944 -410.36944 -19.116754 -3.5887106 -17.373105 -36.388447 -410.36944 0 368300 -410.36959 -410.36959 -3.2023053 -5.3635538 6.3898678 -10.63323 -410.36959 0 368400 -410.36959 -410.36959 -0.47888969 -0.83514592 0.074522489 -0.67604565 -410.36959 0 368500 -410.36959 -410.36959 -0.0044488809 -0.02026225 0.0072024582 -0.00028685059 -410.36959 0 368600 -410.36959 -410.36959 -9.6762319e-06 1.762721e-05 2.7024335e-05 -7.3680241e-05 -410.36959 0 368621 -410.36959 -410.36959 -1.7516898e-07 -1.4985213e-07 -1.3435453e-07 -2.4130028e-07 -410.36959 0 Loop time of 0.388387 on 1 procs for 433 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.368769424 -410.369589814 -410.369589814 Force two-norm initial, final = 0.361345 2.94677e-10 Force max component initial, final = 0.342395 2.06472e-10 Final line search alpha, max atom move = 1 2.06472e-10 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31776 | 0.31776 | 0.31776 | 0.0 | 81.81 Neigh | 0.018127 | 0.018127 | 0.018127 | 0.0 | 4.67 Comm | 0.012796 | 0.012796 | 0.012796 | 0.0 | 3.29 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 0.11 Other | | 0.03917 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 368621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368621 -410.3785 -410.3785 -66.994134 -114.71735 12.370185 -98.63524 -410.3785 0 368700 -410.37859 -410.37859 -3.4353607 -1.9388588 -4.0705357 -4.2966874 -410.37859 0 368800 -410.37859 -410.37859 0.22991606 2.6477567 0.88354284 -2.8415513 -410.37859 0 368900 -410.37859 -410.37859 -0.10947651 -1.0611495 -0.81089607 1.5436161 -410.37859 0 369000 -410.37859 -410.37859 -0.06275839 -0.016883449 -0.28296189 0.11157017 -410.37859 0 369100 -410.37859 -410.37859 0.0042584865 -0.024932482 -0.047286539 0.084994481 -410.37859 0 369200 -410.37859 -410.37859 0.0056084812 0.0088029933 0.0062958408 0.0017266094 -410.37859 0 369300 -410.37859 -410.37859 2.3518641e-05 1.9492695e-05 1.8158345e-05 3.2904883e-05 -410.37859 0 369400 -410.37859 -410.37859 -2.9024683e-08 -1.0375553e-08 -2.0465134e-08 -5.6233361e-08 -410.37859 0 369423 -410.37859 -410.37859 1.4339648e-08 1.4130739e-08 9.2263511e-09 1.9661855e-08 -410.37859 0 Loop time of 0.693704 on 1 procs for 802 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.378504105 -410.378589454 -410.378589454 Force two-norm initial, final = 0.134612 2.53072e-11 Force max component initial, final = 0.098141 1.68205e-11 Final line search alpha, max atom move = 1 1.68205e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5862 | 0.5862 | 0.5862 | 0.0 | 84.50 Neigh | 0.011796 | 0.011796 | 0.011796 | 0.0 | 1.70 Comm | 0.02208 | 0.02208 | 0.02208 | 0.0 | 3.18 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.0008297 | 0.0008297 | 0.0008297 | 0.0 | 0.12 Other | | 0.07264 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 369423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369423 -410.36201 -410.36201 22.488076 -185.22304 48.517651 204.16962 -410.36201 0 369500 -410.36227 -410.36227 -1.6280875 -1.6734409 1.4473613 -4.6581828 -410.36227 0 369600 -410.36227 -410.36227 -0.58299381 -1.6309623 0.47575298 -0.59377213 -410.36227 0 369700 -410.36227 -410.36227 -0.39906197 -0.55437499 -0.020308592 -0.62250234 -410.36227 0 369800 -410.36227 -410.36227 -2.1098853 -2.8419549 -0.92238219 -2.5653188 -410.36227 0 369900 -410.36227 -410.36227 -0.14118216 -0.10549405 -0.081144931 -0.2369075 -410.36227 0 370000 -410.36227 -410.36227 -0.0073928984 0.020339751 -0.0044276574 -0.038090788 -410.36227 0 370100 -410.36227 -410.36227 -0.00077675296 -8.9257868e-05 -0.0031984179 0.00095741691 -410.36227 0 370200 -410.36227 -410.36227 -4.9090558e-05 0.00029752337 -4.0736627e-05 -0.00040405842 -410.36227 0 370300 -410.36227 -410.36227 6.6036744e-09 -2.5846306e-08 1.176025e-08 3.389708e-08 -410.36227 0 370337 -410.36227 -410.36227 9.9828778e-10 3.523402e-09 -7.8284755e-10 2.5430886e-10 -410.36227 0 Loop time of 0.787234 on 1 procs for 914 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.362006856 -410.36226925 -410.36226925 Force two-norm initial, final = 0.247978 5.85154e-12 Force max component initial, final = 0.174659 3.01467e-12 Final line search alpha, max atom move = 1 3.01467e-12 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66859 | 0.66859 | 0.66859 | 0.0 | 84.93 Neigh | 0.0098524 | 0.0098524 | 0.0098524 | 0.0 | 1.25 Comm | 0.025121 | 0.025121 | 0.025121 | 0.0 | 3.19 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00094342 | 0.00094342 | 0.00094342 | 0.0 | 0.12 Other | | 0.08256 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 370337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370337 -410.3234 -410.3234 99.029331 -240.7559 85.521586 452.32231 -410.3234 0 370400 -410.32445 -410.32445 -7.4971567 -8.6474636 -4.5221392 -9.3218675 -410.32445 0 370500 -410.32447 -410.32447 -0.3410773 -1.5281778 -0.32898801 0.83393391 -410.32447 0 370600 -410.32447 -410.32447 -0.050842097 -0.0017623382 -0.062626077 -0.088137877 -410.32447 0 370700 -410.32447 -410.32447 0.044481368 -0.15353574 0.24958491 0.037394935 -410.32447 0 370800 -410.32447 -410.32447 1.0179197e-06 0.00016333666 -9.1579725e-05 -6.8703173e-05 -410.32447 0 370900 -410.32447 -410.32447 1.4002033e-07 1.9608369e-07 2.5179093e-07 -2.7813622e-08 -410.32447 0 370942 -410.32447 -410.32447 4.0093672e-08 3.5421132e-08 6.9485542e-08 1.5374343e-08 -410.32447 0 Loop time of 0.521762 on 1 procs for 605 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.323399077 -410.324474568 -410.324474568 Force two-norm initial, final = 0.464412 1.52005e-10 Force max component initial, final = 0.386951 5.94428e-11 Final line search alpha, max atom move = 1 5.94428e-11 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43447 | 0.43447 | 0.43447 | 0.0 | 83.27 Neigh | 0.015692 | 0.015692 | 0.015692 | 0.0 | 3.01 Comm | 0.017057 | 0.017057 | 0.017057 | 0.0 | 3.27 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.03 Modify | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.12 Other | | 0.05379 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 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 : 370942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370942 -410.26938 -410.26938 152.04083 -277.14398 114.59607 618.6704 -410.26938 0 371000 -410.2713 -410.2713 -5.3864924 -2.8366558 -9.2529406 -4.0698807 -410.2713 0 371100 -410.27133 -410.27133 -0.0919157 0.087045338 -0.019794177 -0.34299826 -410.27133 0 371200 -410.27133 -410.27133 0.029577114 -0.095953957 -0.010636929 0.19532223 -410.27133 0 371300 -410.27133 -410.27133 0.00673555 0.002218371 -0.0035385132 0.021526792 -410.27133 0 371400 -410.27133 -410.27133 1.7640077e-07 2.9975693e-07 -6.6726557e-08 2.9617192e-07 -410.27133 0 371478 -410.27133 -410.27133 -1.5812041e-09 -4.0935667e-10 1.3604999e-09 -5.6947556e-09 -410.27133 0 Loop time of 0.466446 on 1 procs for 536 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 = -410.269377181 -410.271328951 -410.271328951 Force two-norm initial, final = 0.616837 5.1824e-12 Force max component initial, final = 0.529298 4.87125e-12 Final line search alpha, max atom move = 1 4.87125e-12 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38252 | 0.38252 | 0.38252 | 0.0 | 82.01 Neigh | 0.020452 | 0.020452 | 0.020452 | 0.0 | 4.38 Comm | 0.015376 | 0.015376 | 0.015376 | 0.0 | 3.30 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 0.12 Other | | 0.04743 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 Neighbor list builds = 45 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 : 371478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371478 -410.22396 -410.22396 191.92099 39.26641 -13.614178 550.11075 -410.22396 0 371500 -410.22523 -410.22523 9.0415225 85.967226 -39.646176 -19.196482 -410.22523 0 371600 -410.22536 -410.22536 4.127188 7.77293 6.1320481 -1.5234141 -410.22536 0 371700 -410.22536 -410.22536 1.702806 -0.80113967 1.7693357 4.140222 -410.22536 0 371800 -410.22536 -410.22536 0.83590911 1.7001294 0.53717754 0.27042037 -410.22536 0 371900 -410.22537 -410.22537 -0.49668206 -0.27944263 -1.0208143 -0.18978922 -410.22537 0 372000 -410.22537 -410.22537 -0.051207386 -0.038686263 -0.040933126 -0.07400277 -410.22537 0 372100 -410.22537 -410.22537 -0.0065628377 -0.0097582364 -0.0071648899 -0.0027653868 -410.22537 0 372176 -410.22537 -410.22537 -0.010860524 -0.0055050357 -0.013223704 -0.013852832 -410.22537 0 Loop time of 0.612302 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 = -410.223963504 -410.225365498 -410.225365498 Force two-norm initial, final = 0.497292 2.03608e-05 Force max component initial, final = 0.470696 1.1852e-05 Final line search alpha, max atom move = 1 1.1852e-05 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50719 | 0.50719 | 0.50719 | 0.0 | 82.83 Neigh | 0.020964 | 0.020964 | 0.020964 | 0.0 | 3.42 Comm | 0.020193 | 0.020193 | 0.020193 | 0.0 | 3.30 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 0.12 Other | | 0.06309 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 372176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372176 -410.15568 -410.15568 200.75019 -274.59561 96.086985 780.75919 -410.15568 0 372200 -410.15841 -410.15841 40.963372 -40.417243 32.703174 130.60418 -410.15841 0 372300 -410.15864 -410.15864 -3.4098527 1.8996026 -3.7643671 -8.3647936 -410.15864 0 372400 -410.15864 -410.15864 0.79105675 0.34062786 0.95581598 1.0767264 -410.15864 0 372500 -410.15864 -410.15864 0.18485692 0.049766754 0.56958621 -0.064782196 -410.15864 0 372600 -410.15864 -410.15864 -0.0070183608 0.0091601221 -0.027195438 -0.0030197662 -410.15864 0 372691 -410.15864 -410.15864 0.0063278741 0.0072214393 -0.0062915291 0.018053712 -410.15864 0 Loop time of 0.453694 on 1 procs for 515 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.155682705 -410.158636702 -410.158636702 Force two-norm initial, final = 0.749841 1.89065e-05 Force max component initial, final = 0.668145 1.54468e-05 Final line search alpha, max atom move = 1 1.54468e-05 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36994 | 0.36994 | 0.36994 | 0.0 | 81.54 Neigh | 0.022749 | 0.022749 | 0.022749 | 0.0 | 5.01 Comm | 0.015195 | 0.015195 | 0.015195 | 0.0 | 3.35 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.03 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.13 Other | | 0.04511 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 372691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372691 -410.08852 -410.08852 220.83897 -246.78815 102.06143 807.24362 -410.08852 0 372700 -410.09087 -410.09087 -190.64783 -372.2462 127.38309 -327.08037 -410.09087 0 372800 -410.09153 -410.09153 -4.1594772 4.0959756 -6.8300431 -9.7443641 -410.09153 0 372900 -410.09154 -410.09154 0.20876781 0.076240042 0.43598199 0.11408141 -410.09154 0 373000 -410.09154 -410.09154 -0.77343732 -0.62491521 -0.88467795 -0.81071881 -410.09154 0 373100 -410.09154 -410.09154 0.22576774 0.23047002 0.18267424 0.26415896 -410.09154 0 373200 -410.09154 -410.09154 0.0029280382 0.0037161438 0.00099085688 0.0040771138 -410.09154 0 373300 -410.09154 -410.09154 0.00044467946 0.00060139505 0.00060269946 0.00012994386 -410.09154 0 373400 -410.09154 -410.09154 0.0001635923 -0.0014208309 0.0015415175 0.00037009034 -410.09154 0 373485 -410.09154 -410.09154 1.1749206e-08 8.6719148e-09 7.5299159e-09 1.9045788e-08 -410.09154 0 Loop time of 0.64446 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 = -410.088521345 -410.091539537 -410.091539537 Force two-norm initial, final = 0.764481 2.96349e-11 Force max component initial, final = 0.690917 1.62986e-11 Final line search alpha, max atom move = 1 1.62986e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53045 | 0.53045 | 0.53045 | 0.0 | 82.31 Neigh | 0.028784 | 0.028784 | 0.028784 | 0.0 | 4.47 Comm | 0.021314 | 0.021314 | 0.021314 | 0.0 | 3.31 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 0.11 Other | | 0.06305 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 373485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373485 -410.02653 -410.02653 233.06588 -186.06544 99.510768 785.75232 -410.02653 0 373500 -410.02895 -410.02895 -122.0002 14.914599 -131.69901 -249.21619 -410.02895 0 373600 -410.02926 -410.02926 -0.121244 -1.34932 0.099619257 0.88596875 -410.02926 0 373700 -410.02926 -410.02926 -0.018043628 -0.83377395 1.5907735 -0.8111304 -410.02926 0 373800 -410.02926 -410.02926 0.13780967 1.3727473 -0.48047183 -0.47884645 -410.02926 0 373900 -410.02926 -410.02926 0.0076731102 -0.034379111 0.0010015928 0.056396848 -410.02926 0 374000 -410.02926 -410.02926 -0.15114197 -0.055893874 -0.17213958 -0.22539245 -410.02926 0 374100 -410.02926 -410.02926 0.0075979575 0.054105096 -0.00024064434 -0.03107058 -410.02926 0 374179 -410.02926 -410.02926 0.0048725592 -0.0024376707 0.0062755799 0.010779769 -410.02926 0 Loop time of 0.624518 on 1 procs for 694 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.026534706 -410.029259873 -410.029259873 Force two-norm initial, final = 0.730538 1.27962e-05 Force max component initial, final = 0.672642 9.22681e-06 Final line search alpha, max atom move = 1 9.22681e-06 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51473 | 0.51473 | 0.51473 | 0.0 | 82.42 Neigh | 0.024729 | 0.024729 | 0.024729 | 0.0 | 3.96 Comm | 0.020997 | 0.020997 | 0.020997 | 0.0 | 3.36 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 0.11 Other | | 0.0632 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 374179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374179 -409.97337 -409.97337 235.079 -103.25168 91.394738 717.09395 -409.97337 0 374200 -409.97535 -409.97535 9.749978 21.822132 6.585809 0.8419932 -409.97535 0 374300 -409.97554 -409.97554 -3.0065365 -2.1674097 -1.5272587 -5.3249412 -409.97554 0 374400 -409.97555 -409.97555 -2.281308 -0.64895482 -3.4736605 -2.7213086 -409.97555 0 374500 -409.97555 -409.97555 -1.9702411 -3.451513 -3.3613606 0.90215034 -409.97555 0 374600 -409.97555 -409.97555 0.049096762 0.29572416 -0.1711437 0.022709827 -409.97555 0 374700 -409.97555 -409.97555 0.0038836188 -0.01593369 -0.010287215 0.037871762 -409.97555 0 374800 -409.97555 -409.97555 0.00012033063 -0.00081428814 0.0013703626 -0.00019508253 -409.97555 0 374819 -409.97555 -409.97555 -0.00060550954 0.00086099873 -0.0030953157 0.00041778835 -409.97555 0 Loop time of 0.553922 on 1 procs for 640 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.973371066 -409.975552943 -409.975552943 Force two-norm initial, final = 0.654923 3.4336e-06 Force max component initial, final = 0.613986 2.65074e-06 Final line search alpha, max atom move = 1 2.65074e-06 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45772 | 0.45772 | 0.45772 | 0.0 | 82.63 Neigh | 0.022324 | 0.022324 | 0.022324 | 0.0 | 4.03 Comm | 0.018226 | 0.018226 | 0.018226 | 0.0 | 3.29 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.03 Modify | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.12 Other | | 0.05483 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 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 : 374819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374819 -409.93111 -409.93111 215.50894 -35.014942 76.555634 604.98613 -409.93111 0 374900 -409.93261 -409.93261 8.4391607 6.1523739 6.7902661 12.374842 -409.93261 0 375000 -409.93262 -409.93262 0.65037439 0.305704 0.73006994 0.91534924 -409.93262 0 375100 -409.93262 -409.93262 -0.029613783 0.0027784009 -0.046199522 -0.045420227 -409.93262 0 375200 -409.93262 -409.93262 0.025924178 0.022089354 0.022964207 0.032718973 -409.93262 0 Loop time of 0.337525 on 1 procs for 381 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 = -409.931109703 -409.932616711 -409.932616711 Force two-norm initial, final = 0.546937 3.94692e-05 Force max component initial, final = 0.5181 2.80185e-05 Final line search alpha, max atom move = 1 2.80185e-05 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27481 | 0.27481 | 0.27481 | 0.0 | 81.42 Neigh | 0.018157 | 0.018157 | 0.018157 | 0.0 | 5.38 Comm | 0.011151 | 0.011151 | 0.011151 | 0.0 | 3.30 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.02 Modify | 0.00039959 | 0.00039959 | 0.00039959 | 0.0 | 0.12 Other | | 0.03295 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 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 : 375200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375200 -409.90057 -409.90057 168.46121 -11.149634 54.828005 461.70525 -409.90057 0 375300 -409.90141 -409.90141 -0.53115118 -7.9827187 17.918626 -11.529361 -409.90141 0 375400 -409.90142 -409.90142 -0.15453293 -0.10178137 0.041163462 -0.40298088 -409.90142 0 375500 -409.90142 -409.90142 -0.0015495487 0.011858364 -0.0051822537 -0.011324757 -409.90142 0 375600 -409.90142 -409.90142 -2.8298246e-05 -5.910474e-05 1.3590407e-05 -3.9380406e-05 -409.90142 0 375636 -409.90142 -409.90142 -1.9736883e-07 -2.8375899e-07 -1.8837932e-07 -1.1996819e-07 -409.90142 0 Loop time of 0.401481 on 1 procs for 436 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.900572665 -409.901415755 -409.901415755 Force two-norm initial, final = 0.415181 3.28036e-10 Force max component initial, final = 0.395468 2.43091e-10 Final line search alpha, max atom move = 1 2.43091e-10 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32749 | 0.32749 | 0.32749 | 0.0 | 81.57 Neigh | 0.020347 | 0.020347 | 0.020347 | 0.0 | 5.07 Comm | 0.013178 | 0.013178 | 0.013178 | 0.0 | 3.28 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.11 Other | | 0.03994 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15637 ave 15637 max 15637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15637 Ave neighs/atom = 134.802 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 375636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375636 -409.88206 -409.88206 109.1725 -10.639381 31.865925 306.29096 -409.88206 0 375700 -409.8824 -409.8824 -1.8624011 -1.9779935 4.9157601 -8.52497 -409.8824 0 375800 -409.8824 -409.8824 -0.077541283 -0.38421195 -0.069822799 0.2214109 -409.8824 0 375900 -409.8824 -409.8824 -0.059751759 -0.13910022 0.18943633 -0.22959139 -409.8824 0 376000 -409.8824 -409.8824 -0.024271896 -0.057043498 -0.053638713 0.037866524 -409.8824 0 376100 -409.8824 -409.8824 2.5117662e-05 3.7097061e-05 1.7815888e-05 2.0440038e-05 -409.8824 0 376200 -409.8824 -409.8824 -1.2103062e-08 -1.7087742e-08 -2.7009274e-09 -1.6520517e-08 -409.8824 0 376232 -409.8824 -409.8824 -3.9995639e-08 -3.7490046e-08 -3.9812507e-08 -4.2684364e-08 -409.8824 0 Loop time of 0.51006 on 1 procs for 596 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.882062586 -409.882401124 -409.882401124 Force two-norm initial, final = 0.273366 6.59598e-11 Force max component initial, final = 0.262388 3.6565e-11 Final line search alpha, max atom move = 1 3.6565e-11 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42146 | 0.42146 | 0.42146 | 0.0 | 82.63 Neigh | 0.02133 | 0.02133 | 0.02133 | 0.0 | 4.18 Comm | 0.016335 | 0.016335 | 0.016335 | 0.0 | 3.20 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.12 Other | | 0.05022 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15637 ave 15637 max 15637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15637 Ave neighs/atom = 134.802 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 : 376232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376232 -409.8759 -409.8759 58.954249 10.174478 13.361194 153.32708 -409.8759 0 376300 -409.87596 -409.87596 -2.4898998 -1.0152694 -1.8062593 -4.6481706 -409.87596 0 376400 -409.87596 -409.87596 -0.67433015 -0.60298346 -1.3042688 -0.1157382 -409.87596 0 376500 -409.87596 -409.87596 -0.45661985 0.24840218 -0.51812179 -1.10014 -409.87596 0 376600 -409.87596 -409.87596 -0.38660753 -0.40250196 -0.36878961 -0.388531 -409.87596 0 376700 -409.87596 -409.87596 -0.0060773939 -0.0062328471 -0.0050445486 -0.0069547859 -409.87596 0 376800 -409.87596 -409.87596 -5.7278921e-06 -7.2095045e-06 -5.959462e-06 -4.0147097e-06 -409.87596 0 376900 -409.87596 -409.87596 1.0096663e-08 -1.5406535e-08 -1.209168e-08 5.7788204e-08 -409.87596 0 376951 -409.87596 -409.87596 9.334487e-09 2.522692e-08 -6.3263696e-08 6.6040237e-08 -409.87596 0 Loop time of 0.602348 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 = -409.875897316 -409.87596403 -409.87596403 Force two-norm initial, final = 0.135048 8.55301e-11 Force max component initial, final = 0.131362 5.65786e-11 Final line search alpha, max atom move = 1 5.65786e-11 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5134 | 0.5134 | 0.5134 | 0.0 | 85.23 Neigh | 0.0071113 | 0.0071113 | 0.0071113 | 0.0 | 1.18 Comm | 0.018618 | 0.018618 | 0.018618 | 0.0 | 3.09 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.03 Modify | 0.0006876 | 0.0006876 | 0.0006876 | 0.0 | 0.11 Other | | 0.06237 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 376951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376951 -409.88212 -409.88212 13.615409 43.174423 -2.3890124 0.06081685 -409.88212 0 377000 -409.88214 -409.88214 0.12321777 0.18890506 -1.3722058 1.5529541 -409.88214 0 377100 -409.88214 -409.88214 -0.0084071318 -0.018935099 -0.060228591 0.053942295 -409.88214 0 377200 -409.88214 -409.88214 -0.0066259301 -0.013424927 -0.0060999342 -0.00035292882 -409.88214 0 377261 -409.88214 -409.88214 0.0039272224 0.0038629725 0.0051999352 0.0027187595 -409.88214 0 Loop time of 0.258453 on 1 procs for 310 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 = -409.882117383 -409.88214224 -409.88214224 Force two-norm initial, final = 0.0441379 7.4346e-06 Force max component initial, final = 0.0369911 4.4553e-06 Final line search alpha, max atom move = 1 4.4553e-06 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22241 | 0.22241 | 0.22241 | 0.0 | 86.06 Neigh | 0.0010791 | 0.0010791 | 0.0010791 | 0.0 | 0.42 Comm | 0.0078561 | 0.0078561 | 0.0078561 | 0.0 | 3.04 Output | 5.7459e-05 | 5.7459e-05 | 5.7459e-05 | 0.0 | 0.02 Modify | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.11 Other | | 0.02676 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 377261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377261 -409.90017 -409.90017 -46.895893 46.497783 -21.169738 -166.01572 -409.90017 0 377300 -409.90039 -409.90039 1.3947967 13.21394 -14.764839 5.7352885 -409.90039 0 377400 -409.9004 -409.9004 -0.63902794 -1.3417409 -0.33837373 -0.23696919 -409.9004 0 377500 -409.9004 -409.9004 -0.30181987 0.047259272 0.23967328 -1.1923922 -409.9004 0 377600 -409.9004 -409.9004 -0.088851204 -0.094144096 -0.2802146 0.10780509 -409.9004 0 377700 -409.9004 -409.9004 -0.018805237 0.082159562 -0.050311924 -0.088263349 -409.9004 0 377786 -409.9004 -409.9004 -0.059191603 -0.051179181 -0.022157421 -0.10423821 -409.9004 0 Loop time of 0.443286 on 1 procs for 525 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.900173865 -409.900398568 -409.900398568 Force two-norm initial, final = 0.162712 0.000121939 Force max component initial, final = 0.14224 8.93117e-05 Final line search alpha, max atom move = 1 8.93117e-05 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37691 | 0.37691 | 0.37691 | 0.0 | 85.03 Neigh | 0.0065744 | 0.0065744 | 0.0065744 | 0.0 | 1.48 Comm | 0.014235 | 0.014235 | 0.014235 | 0.0 | 3.21 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 0.12 Other | | 0.04493 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 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 : 377786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377786 -409.92948 -409.92948 -118.36449 29.623412 -43.221888 -341.49499 -409.92948 0 377800 -409.93007 -409.93007 3.4039475 80.595884 15.212046 -85.596088 -409.93007 0 377900 -409.93016 -409.93016 -0.69561359 -0.89015276 3.0100647 -4.2067527 -409.93016 0 378000 -409.93016 -409.93016 0.048671835 -0.2931682 0.2380961 0.2010876 -409.93016 0 378100 -409.93016 -409.93016 0.00077677843 -9.6450327e-05 0.0013266428 0.0011001429 -409.93016 0 378200 -409.93016 -409.93016 5.2524877e-05 5.4632411e-05 5.1703086e-05 5.1239134e-05 -409.93016 0 378289 -409.93016 -409.93016 -1.0324316e-08 -8.1255096e-09 -3.7523213e-09 -1.9095117e-08 -409.93016 0 Loop time of 0.460886 on 1 procs for 503 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 = -409.929477978 -409.930164809 -409.930164809 Force two-norm initial, final = 0.315422 2.30933e-11 Force max component initial, final = 0.292575 1.63601e-11 Final line search alpha, max atom move = 1 1.63601e-11 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37868 | 0.37868 | 0.37868 | 0.0 | 82.16 Neigh | 0.020451 | 0.020451 | 0.020451 | 0.0 | 4.44 Comm | 0.014991 | 0.014991 | 0.014991 | 0.0 | 3.25 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.12 Other | | 0.04609 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 378289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378289 -409.9698 -409.9698 -175.02246 41.885531 -62.094403 -504.85851 -409.9698 0 378300 -409.97093 -409.97093 42.296785 15.768867 69.441682 41.679805 -409.97093 0 378400 -409.97113 -409.97113 -1.0718538 -0.19644145 -2.0391154 -0.9800045 -409.97113 0 378500 -409.97114 -409.97114 -0.87139093 -1.492186 -0.60000139 -0.52198537 -409.97114 0 378600 -409.97114 -409.97114 -0.20766021 -0.38167181 -0.028390904 -0.21291793 -409.97114 0 378700 -409.97114 -409.97114 -0.0033441904 -0.015200631 -0.013341283 0.018509342 -409.97114 0 378762 -409.97114 -409.97114 -0.042046874 -0.030849761 -0.0091134189 -0.086177443 -409.97114 0 Loop time of 0.434267 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 = -409.969801166 -409.971140972 -409.971140972 Force two-norm initial, final = 0.461442 7.92969e-05 Force max component initial, final = 0.432487 7.38276e-05 Final line search alpha, max atom move = 1 7.38276e-05 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35393 | 0.35393 | 0.35393 | 0.0 | 81.50 Neigh | 0.022628 | 0.022628 | 0.022628 | 0.0 | 5.21 Comm | 0.014195 | 0.014195 | 0.014195 | 0.0 | 3.27 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.11 Other | | 0.04292 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 378762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378762 -410.02064 -410.02064 -204.85211 94.88781 -73.529404 -635.91475 -410.02064 0 378800 -410.02259 -410.02259 -25.802482 -13.729939 -72.656442 8.9789344 -410.02259 0 378900 -410.02267 -410.02267 -2.334848 -9.1422455 -0.90766523 3.0453669 -410.02267 0 379000 -410.02267 -410.02267 0.0049746175 0.063278416 0.021010818 -0.069365382 -410.02267 0 379100 -410.02267 -410.02267 -0.0039288798 -0.0047060369 -0.0082176214 0.001137019 -410.02267 0 379200 -410.02267 -410.02267 0.00061131238 0.0004655012 0.00061694875 0.00075148718 -410.02267 0 379300 -410.02267 -410.02267 -4.2639587e-07 -3.9826082e-07 -3.6870116e-07 -5.1222564e-07 -410.02267 0 379347 -410.02267 -410.02267 -2.6866836e-08 -3.2668171e-08 -1.5614404e-08 -3.2317932e-08 -410.02267 0 Loop time of 0.517929 on 1 procs for 585 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 = -410.020638624 -410.022668623 -410.022668623 Force two-norm initial, final = 0.582268 5.99167e-11 Force max component initial, final = 0.544668 2.79727e-11 Final line search alpha, max atom move = 1 2.79727e-11 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42133 | 0.42133 | 0.42133 | 0.0 | 81.35 Neigh | 0.02898 | 0.02898 | 0.02898 | 0.0 | 5.60 Comm | 0.016805 | 0.016805 | 0.016805 | 0.0 | 3.24 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 0.11 Other | | 0.05012 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 379347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379347 -410.0803 -410.0803 -215.2654 157.40743 -79.545468 -723.65815 -410.0803 0 379400 -410.08279 -410.08279 41.618219 57.845245 84.180589 -17.171179 -410.08279 0 379500 -410.08289 -410.08289 0.67863335 4.8426429 -13.014318 10.207575 -410.08289 0 379600 -410.0829 -410.0829 5.2220971 5.0423594 9.5707108 1.0532211 -410.0829 0 379700 -410.0829 -410.0829 -0.17640709 -2.4890937 -1.8041766 3.764049 -410.0829 0 379800 -410.0829 -410.0829 0.041924454 0.17030302 -0.16290001 0.11837035 -410.0829 0 379900 -410.0829 -410.0829 -0.013070061 0.068120217 -0.035577587 -0.071752812 -410.0829 0 380000 -410.0829 -410.0829 0.0024724687 0.00050029984 0.030404942 -0.023487836 -410.0829 0 380100 -410.0829 -410.0829 -0.0024742315 -0.0023656606 -0.0025366809 -0.002520353 -410.0829 0 380200 -410.0829 -410.0829 1.2626474e-06 2.0955365e-06 1.9172071e-06 -2.2480156e-07 -410.0829 0 380300 -410.0829 -410.0829 -1.0232839e-10 6.3915813e-08 -5.9615435e-08 -4.6073628e-09 -410.0829 0 380332 -410.0829 -410.0829 -1.027407e-07 -5.2671355e-09 -1.5019675e-07 -1.5275823e-07 -410.0829 0 Loop time of 0.871684 on 1 procs for 985 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.080295131 -410.08290066 -410.08290066 Force two-norm initial, final = 0.668541 1.84016e-10 Force max component initial, final = 0.619704 1.30832e-10 Final line search alpha, max atom move = 1 1.30832e-10 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70276 | 0.70276 | 0.70276 | 0.0 | 80.62 Neigh | 0.055849 | 0.055849 | 0.055849 | 0.0 | 6.41 Comm | 0.0288 | 0.0288 | 0.0288 | 0.0 | 3.30 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.02 Modify | 0.00094938 | 0.00094938 | 0.00094938 | 0.0 | 0.11 Other | | 0.08314 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 Neighbor list builds = 130 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 : 380332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380332 -410.14551 -410.14551 -216.25147 200.93589 -83.198168 -766.49214 -410.14551 0 380400 -410.1484 -410.1484 10.298153 -14.770032 35.623877 10.040614 -410.1484 0 380500 -410.14844 -410.14844 1.6112353 6.7831644 -5.870427 3.9209685 -410.14844 0 380600 -410.14845 -410.14845 2.6074926 -1.095275 2.980332 5.9374207 -410.14845 0 380700 -410.14845 -410.14845 -0.03573222 0.12409966 1.1737385 -1.4050348 -410.14845 0 380800 -410.14845 -410.14845 0.016118259 0.019574902 0.020665747 0.0081141298 -410.14845 0 380900 -410.14845 -410.14845 -0.00014687156 0.00012866829 0.0013548891 -0.0019241721 -410.14845 0 380988 -410.14845 -410.14845 1.6251421e-05 5.1825319e-05 3.8905813e-05 -4.1976868e-05 -410.14845 0 Loop time of 0.594092 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 = -410.145505037 -410.148447808 -410.148447808 Force two-norm initial, final = 0.71428 6.73834e-08 Force max component initial, final = 0.656256 4.43542e-08 Final line search alpha, max atom move = 1 4.43542e-08 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47701 | 0.47701 | 0.47701 | 0.0 | 80.29 Neigh | 0.039574 | 0.039574 | 0.039574 | 0.0 | 6.66 Comm | 0.019886 | 0.019886 | 0.019886 | 0.0 | 3.35 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.03 Modify | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.12 Other | | 0.05677 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 85 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 : 380988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380988 -410.21151 -410.21151 -206.50753 224.47842 -82.677838 -761.32318 -410.21151 0 381000 -410.21396 -410.21396 -0.30148608 84.820004 -56.755282 -28.96918 -410.21396 0 381100 -410.21442 -410.21442 12.30828 -0.0059758924 9.7647665 27.166049 -410.21442 0 381200 -410.21442 -410.21442 -1.4570591 -1.1823217 -2.601884 -0.58697156 -410.21442 0 381300 -410.21442 -410.21442 0.76387664 0.45623033 1.0906502 0.74474941 -410.21442 0 381400 -410.21442 -410.21442 0.00053960873 0.0014786454 0.0011365453 -0.00099636452 -410.21442 0 381500 -410.21442 -410.21442 9.0813255e-06 -1.7503399e-06 1.0068783e-05 1.8925534e-05 -410.21442 0 381600 -410.21442 -410.21442 1.018562e-07 1.0769675e-07 1.1253182e-07 8.5340039e-08 -410.21442 0 381683 -410.21442 -410.21442 1.40529e-08 -2.0940383e-08 -2.087699e-08 8.3976072e-08 -410.21442 0 Loop time of 0.625275 on 1 procs for 695 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.211507993 -410.214424456 -410.214424456 Force two-norm initial, final = 0.714505 7.66485e-11 Force max component initial, final = 0.651704 7.18986e-11 Final line search alpha, max atom move = 1 7.18986e-11 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51991 | 0.51991 | 0.51991 | 0.0 | 83.15 Neigh | 0.022379 | 0.022379 | 0.022379 | 0.0 | 3.58 Comm | 0.019864 | 0.019864 | 0.019864 | 0.0 | 3.18 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.11 Other | | 0.06229 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 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 : 381683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381683 -410.27221 -410.27221 -181.20995 229.3295 -75.586134 -697.37321 -410.27221 0 381700 -410.27436 -410.27436 109.35087 -26.191264 112.68791 241.55595 -410.27436 0 381800 -410.27464 -410.27464 -4.2192981 -10.332966 7.474829 -9.7997574 -410.27464 0 381900 -410.27464 -410.27464 -0.91645958 -0.71124883 -2.7205511 0.68242116 -410.27464 0 382000 -410.27464 -410.27464 -0.088344181 -0.20174707 -0.12505876 0.061773287 -410.27464 0 382100 -410.27464 -410.27464 -0.54785817 -0.63111416 -0.44110561 -0.57135475 -410.27464 0 382144 -410.27464 -410.27464 -0.016425458 -0.013274284 -0.019235124 -0.016766967 -410.27464 0 Loop time of 0.40876 on 1 procs for 461 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.272210908 -410.274640172 -410.274640172 Force two-norm initial, final = 0.659362 2.77286e-05 Force max component initial, final = 0.596854 1.64609e-05 Final line search alpha, max atom move = 1 1.64609e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33207 | 0.33207 | 0.33207 | 0.0 | 81.24 Neigh | 0.023697 | 0.023697 | 0.023697 | 0.0 | 5.80 Comm | 0.013267 | 0.013267 | 0.013267 | 0.0 | 3.25 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.03 Modify | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.11 Other | | 0.03917 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 382144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382144 -410.32052 -410.32052 -136.56274 211.00615 -62.324206 -558.37016 -410.32052 0 382200 -410.32199 -410.32199 -5.72712 8.088823 -9.3538964 -15.916286 -410.32199 0 382300 -410.32204 -410.32204 -2.2948929 -6.2407837 0.57982608 -1.2237212 -410.32204 0 382400 -410.32205 -410.32205 -1.9904716 -0.97364403 -0.2552531 -4.7425177 -410.32205 0 382500 -410.32205 -410.32205 2.3782844 2.6760277 4.3276422 0.13118333 -410.32205 0 382600 -410.32205 -410.32205 -0.047696119 -0.046343229 -0.04342939 -0.053315738 -410.32205 0 382700 -410.32205 -410.32205 -1.4745864e-05 -2.5015586e-05 -5.2903058e-06 -1.3931698e-05 -410.32205 0 382800 -410.32205 -410.32205 3.8954357e-08 5.1169877e-08 9.9043059e-08 -3.3349865e-08 -410.32205 0 382809 -410.32205 -410.32205 -4.5670514e-09 6.8657139e-09 -3.6887346e-09 -1.6878134e-08 -410.32205 0 Loop time of 0.621325 on 1 procs for 665 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 = -410.320519158 -410.322046028 -410.322046028 Force two-norm initial, final = 0.534517 2.17418e-11 Force max component initial, final = 0.477812 1.44456e-11 Final line search alpha, max atom move = 1 1.44456e-11 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51438 | 0.51438 | 0.51438 | 0.0 | 82.79 Neigh | 0.023657 | 0.023657 | 0.023657 | 0.0 | 3.81 Comm | 0.019798 | 0.019798 | 0.019798 | 0.0 | 3.19 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.03 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.13 Other | | 0.06252 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 52 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 : 382809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382809 -410.34934 -410.34934 -72.897336 165.08819 -46.060308 -337.71989 -410.34934 0 382900 -410.34988 -410.34988 -11.517152 -16.176733 4.4005508 -22.775275 -410.34988 0 383000 -410.34988 -410.34988 -1.1824173 -2.0835417 0.66988415 -2.1335943 -410.34988 0 383100 -410.34989 -410.34989 -1.0780039 -2.1757317 0.50597625 -1.5642563 -410.34989 0 383200 -410.34989 -410.34989 0.13515513 0.036959657 0.37730782 -0.0088020882 -410.34989 0 383300 -410.34989 -410.34989 -0.00035412445 -0.002498241 0.0027351545 -0.0012992869 -410.34989 0 383400 -410.34989 -410.34989 -1.1049003e-05 0.00022771627 8.0265522e-05 -0.0003411288 -410.34989 0 383500 -410.34989 -410.34989 -2.1738009e-06 -3.1819557e-05 3.4704191e-05 -9.4060362e-06 -410.34989 0 383600 -410.34989 -410.34989 -1.9178913e-09 4.7855988e-09 2.552753e-09 -1.3092026e-08 -410.34989 0 383668 -410.34989 -410.34989 -1.8274043e-09 -1.7841566e-09 8.0680353e-10 -4.5048599e-09 -410.34989 0 Loop time of 0.739856 on 1 procs for 859 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 = -410.349339252 -410.349885774 -410.349885774 Force two-norm initial, final = 0.335453 6.64128e-12 Force max component initial, final = 0.288963 3.85495e-12 Final line search alpha, max atom move = 1 3.85495e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61834 | 0.61834 | 0.61834 | 0.0 | 83.58 Neigh | 0.023038 | 0.023038 | 0.023038 | 0.0 | 3.11 Comm | 0.023961 | 0.023961 | 0.023961 | 0.0 | 3.24 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00089836 | 0.00089836 | 0.00089836 | 0.0 | 0.12 Other | | 0.07346 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 383668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383668 -410.35348 -410.35348 3.3139181 92.793564 -30.40474 -52.447069 -410.35348 0 383700 -410.35352 -410.35352 -0.90946432 2.2477885 -9.978114 5.0019326 -410.35352 0 383800 -410.35353 -410.35353 -4.2513813 -3.9791884 -0.48259988 -8.2923557 -410.35353 0 383900 -410.35353 -410.35353 0.10341627 0.022996899 0.66670642 -0.37945452 -410.35353 0 384000 -410.35353 -410.35353 0.23883991 0.36779734 0.20792384 0.14079855 -410.35353 0 384100 -410.35353 -410.35353 0.0005785127 -0.00059026721 -0.00054220246 0.0028680078 -410.35353 0 384200 -410.35353 -410.35353 4.9503761e-07 3.6851216e-07 -2.1601512e-08 1.1382022e-06 -410.35353 0 384300 -410.35353 -410.35353 1.9732012e-07 2.0828993e-07 3.0146879e-07 8.2201636e-08 -410.35353 0 384350 -410.35353 -410.35353 9.6231546e-09 -1.9719972e-08 2.6044902e-08 2.2544533e-08 -410.35353 0 Loop time of 0.598645 on 1 procs for 682 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.35348115 -410.353527621 -410.353527621 Force two-norm initial, final = 0.0979955 3.40961e-11 Force max component initial, final = 0.0793919 2.22842e-11 Final line search alpha, max atom move = 1 2.22842e-11 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50809 | 0.50809 | 0.50809 | 0.0 | 84.87 Neigh | 0.009866 | 0.009866 | 0.009866 | 0.0 | 1.65 Comm | 0.01877 | 0.01877 | 0.01877 | 0.0 | 3.14 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.03 Modify | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.13 Other | | 0.06099 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 384350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384350 -410.33159 -410.33159 81.231364 3.677153 -16.43242 256.44936 -410.33159 0 384400 -410.33199 -410.33199 7.1377873 -0.40531912 11.633957 10.184724 -410.33199 0 384500 -410.332 -410.332 2.8625797 5.9231997 1.7621287 0.90241063 -410.332 0 384600 -410.332 -410.332 2.700191 1.234905 5.6105931 1.255075 -410.332 0 384700 -410.332 -410.332 2.3917726 1.9605421 4.7551895 0.45958619 -410.332 0 384800 -410.332 -410.332 0.31793189 0.34933733 0.11617073 0.48828762 -410.332 0 384900 -410.332 -410.332 0.29582882 0.53264788 0.50178533 -0.14694675 -410.332 0 385000 -410.332 -410.332 0.26632104 -0.055274264 0.27682769 0.57740969 -410.332 0 385100 -410.332 -410.332 1.5444287 1.2732819 1.9985662 1.3614381 -410.332 0 385200 -410.332 -410.332 0.010922474 0.019985403 0.01549515 -0.0027131314 -410.332 0 385300 -410.332 -410.332 1.0539905e-06 9.1277234e-06 6.2074833e-06 -1.2173235e-05 -410.332 0 385310 -410.332 -410.332 1.6183777e-07 -2.6325661e-06 -2.0793428e-06 5.1974223e-06 -410.332 0 Loop time of 0.815596 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 = -410.331586329 -410.332000474 -410.332000474 Force two-norm initial, final = 0.235673 5.34257e-09 Force max component initial, final = 0.219412 4.44654e-09 Final line search alpha, max atom move = 1 4.44654e-09 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69401 | 0.69401 | 0.69401 | 0.0 | 85.09 Neigh | 0.01321 | 0.01321 | 0.01321 | 0.0 | 1.62 Comm | 0.025721 | 0.025721 | 0.025721 | 0.0 | 3.15 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.03 Modify | 0.00096655 | 0.00096655 | 0.00096655 | 0.0 | 0.12 Other | | 0.08148 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 385310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385310 -410.28661 -410.28661 146.44365 -90.784839 -4.6299058 534.74571 -410.28661 0 385400 -410.2881 -410.2881 8.5633695 0.94213716 -3.2458254 27.993797 -410.2881 0 385500 -410.28811 -410.28811 1.9219484 -0.13251018 6.3496112 -0.45125592 -410.28811 0 385600 -410.28811 -410.28811 0.079697222 0.068172382 0.070735797 0.10018349 -410.28811 0 385700 -410.28811 -410.28811 -0.0016556163 -0.0033783404 0.00014951025 -0.0017380188 -410.28811 0 385800 -410.28811 -410.28811 8.5444861e-07 -5.9235881e-06 1.4045105e-06 7.0824234e-06 -410.28811 0 385900 -410.28811 -410.28811 1.8940661e-08 -4.090147e-09 8.4235627e-08 -2.3323496e-08 -410.28811 0 385913 -410.28811 -410.28811 -6.5030857e-09 -4.7314512e-11 2.5595894e-09 -2.2021532e-08 -410.28811 0 Loop time of 0.537174 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 = -410.286611006 -410.288107175 -410.288107175 Force two-norm initial, final = 0.49109 2.12167e-11 Force max component initial, final = 0.457545 1.88397e-11 Final line search alpha, max atom move = 1 1.88397e-11 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44556 | 0.44556 | 0.44556 | 0.0 | 82.94 Neigh | 0.020647 | 0.020647 | 0.020647 | 0.0 | 3.84 Comm | 0.01725 | 0.01725 | 0.01725 | 0.0 | 3.21 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.12 Other | | 0.05297 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 385913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385913 -410.22439 -410.22439 189.66124 -177.06787 6.141702 739.90988 -410.22439 0 386000 -410.22708 -410.22708 -4.0513128 26.764712 -19.275927 -19.642723 -410.22708 0 386100 -410.22711 -410.22711 -1.470819 -1.9778661 -4.7099224 2.2753316 -410.22711 0 386200 -410.22711 -410.22711 -0.23391145 -1.5559278 1.2636611 -0.40946765 -410.22711 0 386300 -410.22711 -410.22711 -0.31162744 -0.2639521 -0.25881078 -0.41211944 -410.22711 0 386400 -410.22711 -410.22711 0.0056302924 -0.03454588 0.016559672 0.034877086 -410.22711 0 386500 -410.22711 -410.22711 0.014261671 0.0051395565 0.011112017 0.026533439 -410.22711 0 386575 -410.22711 -410.22711 -0.008139801 0.035081705 0.0031752118 -0.062676319 -410.22711 0 Loop time of 0.586503 on 1 procs for 662 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.224392518 -410.227111404 -410.227111404 Force two-norm initial, final = 0.686903 6.29747e-05 Force max component initial, final = 0.633163 5.36236e-05 Final line search alpha, max atom move = 1 5.36236e-05 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47453 | 0.47453 | 0.47453 | 0.0 | 80.91 Neigh | 0.036202 | 0.036202 | 0.036202 | 0.0 | 6.17 Comm | 0.019129 | 0.019129 | 0.019129 | 0.0 | 3.26 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00063515 | 0.00063515 | 0.00063515 | 0.0 | 0.11 Other | | 0.05589 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 84 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 386575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386575 -410.15161 -410.15161 215.85411 -235.89632 19.154739 864.30392 -410.15161 0 386600 -410.15496 -410.15496 49.086857 84.794673 28.381345 34.084553 -410.15496 0 386700 -410.15521 -410.15521 -1.3073449 -3.4019599 -4.8500867 4.3300119 -410.15521 0 386800 -410.15521 -410.15521 0.38406751 -0.80818732 -0.70415414 2.664544 -410.15521 0 386900 -410.15521 -410.15521 0.62304201 -0.13333239 1.2736917 0.72876667 -410.15521 0 387000 -410.15521 -410.15521 0.013507373 0.0095422143 0.010728767 0.020251137 -410.15521 0 387008 -410.15521 -410.15521 -9.4122545e-06 -0.0056914734 0.003706214 0.0019570226 -410.15521 0 Loop time of 0.405252 on 1 procs for 433 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.151609899 -410.15521391 -410.15521391 Force two-norm initial, final = 0.808339 7.59741e-06 Force max component initial, final = 0.73972 4.87315e-06 Final line search alpha, max atom move = 1 4.87315e-06 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31904 | 0.31904 | 0.31904 | 0.0 | 78.73 Neigh | 0.034213 | 0.034213 | 0.034213 | 0.0 | 8.44 Comm | 0.013551 | 0.013551 | 0.013551 | 0.0 | 3.34 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.11 Other | | 0.03793 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 387008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387008 -410.07468 -410.07468 236.01055 -252.64351 33.976066 926.6991 -410.07468 0 387100 -410.07868 -410.07868 -1.4707381 -4.2724332 -0.43881585 0.29903466 -410.07868 0 387200 -410.07869 -410.07869 -0.59369145 -0.19046403 -0.9323438 -0.65826652 -410.07869 0 387300 -410.07869 -410.07869 -0.13607505 0.22352159 -0.15427517 -0.47747157 -410.07869 0 387400 -410.07869 -410.07869 -0.016955183 -0.0018052803 -0.003782496 -0.045277772 -410.07869 0 387500 -410.07869 -410.07869 -0.0040115077 -0.0060361793 -0.0023798525 -0.0036184914 -410.07869 0 387555 -410.07869 -410.07869 7.4421998e-05 7.4797546e-05 8.3161212e-05 6.5307235e-05 -410.07869 0 Loop time of 0.500264 on 1 procs for 547 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.074681643 -410.078691427 -410.078691427 Force two-norm initial, final = 0.866153 1.41241e-07 Force max component initial, final = 0.793255 7.11964e-08 Final line search alpha, max atom move = 1 7.11964e-08 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40437 | 0.40437 | 0.40437 | 0.0 | 80.83 Neigh | 0.029703 | 0.029703 | 0.029703 | 0.0 | 5.94 Comm | 0.016566 | 0.016566 | 0.016566 | 0.0 | 3.31 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 0.11 Other | | 0.04897 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 387555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387555 -409.99946 -409.99946 253.13978 -228.48415 46.1367 941.76678 -409.99946 0 387600 -410.00329 -410.00329 -2.4937593 85.654437 60.511702 -153.64742 -410.00329 0 387700 -410.00343 -410.00343 1.1909451 2.6159555 -1.9008219 2.8577018 -410.00343 0 387800 -410.00343 -410.00343 1.0281661 -0.026982827 0.34849963 2.7629815 -410.00343 0 387900 -410.00343 -410.00343 0.50885634 0.45960554 -0.60928069 1.6762442 -410.00343 0 388000 -410.00343 -410.00343 -0.28167158 -0.038851713 -0.3383398 -0.46782323 -410.00343 0 388100 -410.00343 -410.00343 0.00013760857 0.00014912494 0.0005374882 -0.00027378742 -410.00343 0 388200 -410.00343 -410.00343 2.5460172e-05 2.1972976e-05 2.7197559e-05 2.7209981e-05 -410.00343 0 388300 -410.00343 -410.00343 -4.7050602e-09 -2.3968411e-09 -3.2496536e-08 2.0778197e-08 -410.00343 0 388382 -410.00343 -410.00343 -6.6300115e-10 1.3089412e-09 1.7724638e-09 -5.0704085e-09 -410.00343 0 Loop time of 0.742466 on 1 procs for 827 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.999460236 -410.003429243 -410.003429243 Force two-norm initial, final = 0.872908 1.04033e-11 Force max component initial, final = 0.806306 4.34031e-12 Final line search alpha, max atom move = 1 4.34031e-12 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61961 | 0.61961 | 0.61961 | 0.0 | 83.45 Neigh | 0.022985 | 0.022985 | 0.022985 | 0.0 | 3.10 Comm | 0.023924 | 0.023924 | 0.023924 | 0.0 | 3.22 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00087428 | 0.00087428 | 0.00087428 | 0.0 | 0.12 Other | | 0.07491 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 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 : 388382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388382 -409.93084 -409.93084 261.48015 -176.38334 51.671136 909.15266 -409.93084 0 388400 -409.93398 -409.93398 93.591687 13.221738 93.113597 174.43973 -409.93398 0 388500 -409.93438 -409.93438 -16.868958 -23.646998 -6.857069 -20.102806 -409.93438 0 388600 -409.93439 -409.93439 -0.71692431 -1.3143497 -0.085039273 -0.75138394 -409.93439 0 388700 -409.93439 -409.93439 -0.029044567 0.032364571 -0.088762792 -0.030735481 -409.93439 0 388800 -409.93439 -409.93439 -0.0031756332 -0.0017766771 -0.0069966611 -0.00075356153 -409.93439 0 388900 -409.93439 -409.93439 -4.0809542e-06 -4.0500248e-05 8.8109467e-06 1.9446439e-05 -409.93439 0 389000 -409.93439 -409.93439 -6.1780843e-06 -7.0077925e-06 -1.5144735e-05 3.6182744e-06 -409.93439 0 389100 -409.93439 -409.93439 -4.5464689e-09 1.4361469e-09 3.4499119e-09 -1.8525466e-08 -409.93439 0 389157 -409.93439 -409.93439 2.0351228e-09 4.6454454e-09 4.1350179e-09 -2.6750947e-09 -409.93439 0 Loop time of 0.689418 on 1 procs for 775 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.930844277 -409.934386466 -409.934386466 Force two-norm initial, final = 0.832945 8.17381e-12 Force max component initial, final = 0.778547 3.97965e-12 Final line search alpha, max atom move = 1 3.97965e-12 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57087 | 0.57087 | 0.57087 | 0.0 | 82.80 Neigh | 0.026289 | 0.026289 | 0.026289 | 0.0 | 3.81 Comm | 0.022552 | 0.022552 | 0.022552 | 0.0 | 3.27 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.11 Other | | 0.06877 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 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 : 389157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389157 -409.87216 -409.87216 254.75653 -111.37819 49.115334 826.53244 -409.87216 0 389200 -409.87489 -409.87489 5.5680408 -6.0693616 14.182871 8.5906132 -409.87489 0 389300 -409.87499 -409.87499 -1.0774591 -4.6797421 1.7656551 -0.31829034 -409.87499 0 389400 -409.87499 -409.87499 -0.50772777 -0.78490526 -0.43661532 -0.30166272 -409.87499 0 389500 -409.87499 -409.87499 -0.1035821 -0.13220135 -0.0095821351 -0.16896282 -409.87499 0 389600 -409.87499 -409.87499 -0.0038093056 0.036986408 -0.074681034 0.02626671 -409.87499 0 389700 -409.87499 -409.87499 0.00038318849 -0.00019635797 0.00019651477 0.0011494087 -409.87499 0 389800 -409.87499 -409.87499 7.8017293e-06 6.5425765e-07 7.0814839e-07 2.2042782e-05 -409.87499 0 389900 -409.87499 -409.87499 -3.0773179e-08 2.1139617e-07 2.3087459e-07 -5.345903e-07 -409.87499 0 389964 -409.87499 -409.87499 5.2252131e-09 1.1460519e-08 -2.310567e-09 6.5256872e-09 -409.87499 0 Loop time of 0.710638 on 1 procs for 807 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.872159405 -409.874992078 -409.874992078 Force two-norm initial, final = 0.74905 1.44286e-11 Force max component initial, final = 0.707955 9.81962e-12 Final line search alpha, max atom move = 1 9.81962e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58779 | 0.58779 | 0.58779 | 0.0 | 82.71 Neigh | 0.02779 | 0.02779 | 0.02779 | 0.0 | 3.91 Comm | 0.023048 | 0.023048 | 0.023048 | 0.0 | 3.24 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.11 Other | | 0.07107 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 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 : 389964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389964 -409.82493 -409.82493 227.3637 -58.020325 39.70271 700.40872 -409.82493 0 390000 -409.82683 -409.82683 -8.757064 -9.5154691 -4.3706064 -12.385116 -409.82683 0 390100 -409.82692 -409.82692 1.4697231 3.5736479 -0.26003722 1.0955585 -409.82692 0 390200 -409.82692 -409.82692 0.93525523 1.0933579 0.026368943 1.6860388 -409.82692 0 390300 -409.82692 -409.82692 0.80112408 1.0289267 1.0378654 0.33658019 -409.82692 0 390400 -409.82692 -409.82692 0.054836832 0.13294117 0.15960888 -0.12803955 -409.82692 0 390500 -409.82692 -409.82692 0.0044260392 -0.016404556 0.030510231 -0.0008275576 -409.82692 0 390584 -409.82692 -409.82692 4.2275021e-05 -0.0017057511 -0.0011208639 0.0029534401 -409.82692 0 Loop time of 0.55908 on 1 procs for 620 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.824927267 -409.826917546 -409.826917546 Force two-norm initial, final = 0.63026 3.67146e-06 Force max component initial, final = 0.60006 2.53011e-06 Final line search alpha, max atom move = 1 2.53011e-06 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45697 | 0.45697 | 0.45697 | 0.0 | 81.74 Neigh | 0.02716 | 0.02716 | 0.02716 | 0.0 | 4.86 Comm | 0.018708 | 0.018708 | 0.018708 | 0.0 | 3.35 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.12 Other | | 0.05545 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 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 : 390584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390584 -409.78936 -409.78936 178.73962 -35.357574 25.331662 546.24477 -409.78936 0 390600 -409.79038 -409.79038 -6.9757759 5.8440261 -11.861153 -14.910201 -409.79038 0 390700 -409.79054 -409.79054 -20.253637 -29.463242 -11.033422 -20.264246 -409.79054 0 390800 -409.79054 -409.79054 -1.2873773 0.16078755 -4.3572912 0.33437179 -409.79054 0 390900 -409.79055 -409.79055 -0.52529088 1.4292297 -1.7762098 -1.2288925 -409.79055 0 391000 -409.79055 -409.79055 0.012721423 0.13317231 0.17023391 -0.26524196 -409.79055 0 391100 -409.79055 -409.79055 0.0047079426 0.0401346 -0.0025621893 -0.023448583 -409.79055 0 391200 -409.79055 -409.79055 0.0024878963 0.0079290761 0.0052063491 -0.0056717362 -409.79055 0 391300 -409.79055 -409.79055 7.0708865e-05 0.0014924342 0.00062614906 -0.0019064567 -409.79055 0 391400 -409.79055 -409.79055 5.1124535e-08 2.4652285e-07 -5.5981915e-08 -3.7167331e-08 -409.79055 0 391500 -409.79055 -409.79055 -1.0624555e-07 -1.6823271e-07 -6.7203583e-08 -8.3300364e-08 -409.79055 0 391572 -409.79055 -409.79055 -1.5678182e-09 -1.6072893e-09 -6.8714615e-10 -2.4090192e-09 -409.79055 0 Loop time of 0.899435 on 1 procs for 988 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.789362684 -409.790545513 -409.790545513 Force two-norm initial, final = 0.48966 3.17008e-12 Force max component initial, final = 0.468078 2.06418e-12 Final line search alpha, max atom move = 1 2.06418e-12 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73877 | 0.73877 | 0.73877 | 0.0 | 82.14 Neigh | 0.039203 | 0.039203 | 0.039203 | 0.0 | 4.36 Comm | 0.029255 | 0.029255 | 0.029255 | 0.0 | 3.25 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.0010967 | 0.0010967 | 0.0010967 | 0.0 | 0.12 Other | | 0.09093 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 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 : 391572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391572 -409.76549 -409.76549 120.74094 -31.684768 12.247986 381.6596 -409.76549 0 391600 -409.76599 -409.76599 -7.7302842 1.5672354 19.814937 -44.573025 -409.76599 0 391700 -409.76604 -409.76604 -3.1527088 -4.7244137 -2.6812876 -2.0524252 -409.76604 0 391800 -409.76604 -409.76604 -0.043969376 -0.056645832 -0.045115027 -0.030147271 -409.76604 0 391900 -409.76604 -409.76604 0.0033960591 0.0066226984 0.006598074 -0.003032595 -409.76604 0 392000 -409.76604 -409.76604 4.2208424e-08 5.8443493e-08 -2.5517605e-08 9.3699385e-08 -409.76604 0 392076 -409.76604 -409.76604 1.1041757e-07 1.545811e-07 1.4701148e-07 2.9660136e-08 -409.76604 0 Loop time of 0.423666 on 1 procs for 504 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.765490614 -409.766041259 -409.766041259 Force two-norm initial, final = 0.341097 1.85404e-10 Force max component initial, final = 0.327097 1.325e-10 Final line search alpha, max atom move = 1 1.325e-10 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35349 | 0.35349 | 0.35349 | 0.0 | 83.44 Neigh | 0.013895 | 0.013895 | 0.013895 | 0.0 | 3.28 Comm | 0.013647 | 0.013647 | 0.013647 | 0.0 | 3.22 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.03 Modify | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.12 Other | | 0.04201 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 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 : 392076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392076 -409.75394 -409.75394 70.342399 -13.383389 5.667332 218.74326 -409.75394 0 392100 -409.75409 -409.75409 -3.0561162 1.9416561 1.2938149 -12.40382 -409.75409 0 392200 -409.7541 -409.7541 0.095510676 -0.25189992 0.40041866 0.13801329 -409.7541 0 392288 -409.7541 -409.7541 0.14075322 -0.032558178 0.16375083 0.29106702 -409.7541 0 Loop time of 0.18079 on 1 procs for 212 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.753940739 -409.75410109 -409.75410109 Force two-norm initial, final = 0.193679 0.000290757 Force max component initial, final = 0.187492 0.000249477 Final line search alpha, max atom move = 1 0.000249477 Iterations, force evaluations = 212 424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14695 | 0.14695 | 0.14695 | 0.0 | 81.28 Neigh | 0.010292 | 0.010292 | 0.010292 | 0.0 | 5.69 Comm | 0.005949 | 0.005949 | 0.005949 | 0.0 | 3.29 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.03 Modify | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.11 Other | | 0.01734 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 392288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392288 -409.75533 -409.75533 30.968026 28.800831 4.3318431 59.771405 -409.75533 0 392300 -409.75534 -409.75534 0.1585705 1.0559363 0.72028575 -1.3005106 -409.75534 0 392400 -409.75535 -409.75535 -0.39009869 0.30593977 -0.50162697 -0.97460886 -409.75535 0 392500 -409.75535 -409.75535 -0.76348566 -0.24636289 -0.64331957 -1.4007745 -409.75535 0 392600 -409.75535 -409.75535 -0.20302629 -0.32875588 -0.2943939 0.014070905 -409.75535 0 392700 -409.75535 -409.75535 0.0050429375 -0.061357788 -0.017552548 0.094039148 -409.75535 0 392800 -409.75535 -409.75535 0.00037521871 -0.002506195 0.00095563444 0.0026762167 -409.75535 0 392900 -409.75535 -409.75535 2.5784023e-06 -7.2248604e-06 7.0520678e-06 7.9079994e-06 -409.75535 0 393000 -409.75535 -409.75535 -2.9143159e-07 -3.5542819e-06 9.5465141e-07 1.7253358e-06 -409.75535 0 393100 -409.75535 -409.75535 -2.3575268e-09 9.2683064e-09 -8.4268149e-10 -1.5498205e-08 -409.75535 0 393131 -409.75535 -409.75535 2.3396599e-08 3.023216e-08 9.1873668e-09 3.0770271e-08 -409.75535 0 Loop time of 0.722481 on 1 procs for 843 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.755333362 -409.755347341 -409.755347341 Force two-norm initial, final = 0.0584891 4.26844e-11 Force max component initial, final = 0.0512353 2.63759e-11 Final line search alpha, max atom move = 1 2.63759e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61853 | 0.61853 | 0.61853 | 0.0 | 85.61 Neigh | 0.0047381 | 0.0047381 | 0.0047381 | 0.0 | 0.66 Comm | 0.022673 | 0.022673 | 0.022673 | 0.0 | 3.14 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.03 Modify | 0.00086689 | 0.00086689 | 0.00086689 | 0.0 | 0.12 Other | | 0.0755 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 393131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393131 -409.76928 -409.76928 -14.676526 60.296757 1.5027036 -105.82904 -409.76928 0 393200 -409.76938 -409.76938 -6.1639371 -3.479227 -5.2010636 -9.8115207 -409.76938 0 393300 -409.76938 -409.76938 -0.40840972 0.25702809 -2.4920045 1.0097472 -409.76938 0 393400 -409.76939 -409.76939 -0.39706799 0.74456093 -0.43402562 -1.5017393 -409.76939 0 393500 -409.76939 -409.76939 0.13247526 0.32890374 0.084548112 -0.01602607 -409.76939 0 393600 -409.76939 -409.76939 -0.023543637 -0.019870166 -0.025239123 -0.025521622 -409.76939 0 393660 -409.76939 -409.76939 0.00015247224 0.00023627067 0.00046984207 -0.00024869603 -409.76939 0 Loop time of 0.439602 on 1 procs for 529 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.769280369 -409.769385294 -409.769385294 Force two-norm initial, final = 0.113839 1.81598e-06 Force max component initial, final = 0.0907174 4.02747e-07 Final line search alpha, max atom move = 1 4.02747e-07 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37142 | 0.37142 | 0.37142 | 0.0 | 84.49 Neigh | 0.0096326 | 0.0096326 | 0.0096326 | 0.0 | 2.19 Comm | 0.013738 | 0.013738 | 0.013738 | 0.0 | 3.13 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00050497 | 0.00050497 | 0.00050497 | 0.0 | 0.11 Other | | 0.04422 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 393660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393660 -409.79461 -409.79461 -78.323359 57.864845 -7.4921128 -285.34281 -409.79461 0 393700 -409.79506 -409.79506 -0.15153608 -3.4284366 -1.1392162 4.1130446 -409.79506 0 393800 -409.79507 -409.79507 -0.16845772 1.6689654 -2.0091191 -0.16521947 -409.79507 0 393900 -409.79507 -409.79507 0.099171617 -1.0914882 1.4602914 -0.071288339 -409.79507 0 394000 -409.79507 -409.79507 0.080026293 -0.38868908 0.14950733 0.47926063 -409.79507 0 394100 -409.79507 -409.79507 -0.018520884 -0.0044207203 -0.012821292 -0.038320638 -409.79507 0 394200 -409.79507 -409.79507 1.3800858e-05 -5.4155403e-05 0.00016630116 -7.0743184e-05 -409.79507 0 394300 -409.79507 -409.79507 1.5100478e-05 -2.541562e-05 1.5965281e-05 5.4751772e-05 -409.79507 0 394400 -409.79507 -409.79507 3.4691807e-08 4.0001322e-08 2.9250114e-08 3.4823983e-08 -409.79507 0 394475 -409.79507 -409.79507 -1.1861417e-09 -2.2556558e-09 -2.2163598e-09 9.1359046e-10 -409.79507 0 Loop time of 0.695315 on 1 procs for 815 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 = -409.794613045 -409.795073652 -409.795073652 Force two-norm initial, final = 0.26507 4.82832e-12 Force max component initial, final = 0.244593 1.93329e-12 Final line search alpha, max atom move = 1 1.93329e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58761 | 0.58761 | 0.58761 | 0.0 | 84.51 Neigh | 0.013294 | 0.013294 | 0.013294 | 0.0 | 1.91 Comm | 0.022226 | 0.022226 | 0.022226 | 0.0 | 3.20 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.03 Modify | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.11 Other | | 0.07121 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 394475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394475 -409.83068 -409.83068 -150.23397 45.455509 -22.107763 -474.04966 -409.83068 0 394500 -409.83171 -409.83171 24.838107 -45.820491 46.155419 74.179393 -409.83171 0 394600 -409.83178 -409.83178 1.2246432 10.561378 -0.97134818 -5.9161002 -409.83178 0 394700 -409.83178 -409.83178 -1.2603828 1.4845005 -2.2598153 -3.0058337 -409.83178 0 394800 -409.83178 -409.83178 0.48115835 1.4809268 0.14428527 -0.18173702 -409.83178 0 394900 -409.83178 -409.83178 0.01153286 0.021498351 -0.0033358298 0.016436059 -409.83178 0 395000 -409.83178 -409.83178 0.0069156241 0.024433765 -0.035073465 0.031386572 -409.83178 0 395053 -409.83178 -409.83178 -0.0021788842 -0.010708955 0.0010845231 0.0030877794 -409.83178 0 Loop time of 0.492594 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 = -409.83068138 -409.831781802 -409.831781802 Force two-norm initial, final = 0.429575 9.99697e-06 Force max component initial, final = 0.406318 9.17715e-06 Final line search alpha, max atom move = 1 9.17715e-06 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40155 | 0.40155 | 0.40155 | 0.0 | 81.52 Neigh | 0.025335 | 0.025335 | 0.025335 | 0.0 | 5.14 Comm | 0.016705 | 0.016705 | 0.016705 | 0.0 | 3.39 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.03 Modify | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.11 Other | | 0.04831 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 395053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395053 -409.87783 -409.87783 -211.79271 54.197898 -36.427221 -653.1488 -409.87783 0 395100 -409.8797 -409.8797 24.963139 9.0249122 46.674032 19.190473 -409.8797 0 395200 -409.87979 -409.87979 -3.9223575 -9.6414966 -1.8240234 -0.30155261 -409.87979 0 395300 -409.87979 -409.87979 -0.4161848 0.068987035 -0.0060739842 -1.3114674 -409.87979 0 395400 -409.87979 -409.87979 -0.26446082 -0.14528919 -0.0068460516 -0.64124723 -409.87979 0 395500 -409.87979 -409.87979 -0.0053333828 -0.0089669012 0.032463044 -0.039496291 -409.87979 0 395600 -409.87979 -409.87979 7.5446564e-05 0.00047822219 0.00023258055 -0.00048446305 -409.87979 0 395700 -409.87979 -409.87979 1.2795433e-05 1.9236453e-06 -8.4791988e-06 4.4941853e-05 -409.87979 0 395800 -409.87979 -409.87979 -9.9466559e-08 -7.5724199e-08 -1.3164606e-07 -9.1029418e-08 -409.87979 0 395810 -409.87979 -409.87979 4.7938754e-07 3.6924679e-07 6.4231967e-07 4.2659616e-07 -409.87979 0 Loop time of 0.67935 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 = -409.877829929 -409.879789784 -409.879789784 Force two-norm initial, final = 0.588385 7.60098e-10 Force max component initial, final = 0.559747 5.5035e-10 Final line search alpha, max atom move = 1 5.5035e-10 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55216 | 0.55216 | 0.55216 | 0.0 | 81.28 Neigh | 0.035979 | 0.035979 | 0.035979 | 0.0 | 5.30 Comm | 0.02273 | 0.02273 | 0.02273 | 0.0 | 3.35 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.03 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.12 Other | | 0.06748 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 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 : 395810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395810 -409.93628 -409.93628 -249.95894 91.602822 -44.617383 -796.86227 -409.93628 0 395900 -409.93914 -409.93914 -2.5466032 -2.7282299 -2.1202506 -2.7913292 -409.93914 0 396000 -409.93914 -409.93914 1.0742555 2.443299 0.14211253 0.63735509 -409.93914 0 396100 -409.93914 -409.93914 0.33036183 0.8638631 -0.20847612 0.33569851 -409.93914 0 396200 -409.93914 -409.93914 -0.076758322 -0.10344528 -0.052282808 -0.074546883 -409.93914 0 396300 -409.93914 -409.93914 -0.00056270129 -0.00080871589 -0.00073125383 -0.00014813415 -409.93914 0 396400 -409.93914 -409.93914 -9.9556145e-06 -6.9162401e-05 -8.249949e-05 0.00012179505 -409.93914 0 396500 -409.93914 -409.93914 -3.027624e-08 -2.3761517e-07 -3.0225405e-07 4.490405e-07 -409.93914 0 396584 -409.93914 -409.93914 -9.4038277e-08 7.3384424e-08 -1.4527265e-07 -2.102266e-07 -409.93914 0 Loop time of 0.659229 on 1 procs for 774 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.936283741 -409.939144882 -409.939144882 Force two-norm initial, final = 0.718487 2.28077e-10 Force max component initial, final = 0.682772 1.80148e-10 Final line search alpha, max atom move = 1 1.80148e-10 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55098 | 0.55098 | 0.55098 | 0.0 | 83.58 Neigh | 0.018148 | 0.018148 | 0.018148 | 0.0 | 2.75 Comm | 0.02124 | 0.02124 | 0.02124 | 0.0 | 3.22 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.12 Other | | 0.06795 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 396584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396584 -410.00483 -410.00483 -264.92176 139.54141 -45.796907 -888.50978 -410.00483 0 396600 -410.00802 -410.00802 -163.28307 -174.67682 -173.55155 -141.62084 -410.00802 0 396700 -410.00842 -410.00842 -1.8780107 -7.0731034 1.9242901 -0.48521882 -410.00842 0 396800 -410.00842 -410.00842 -0.29882379 -0.4429868 -0.061778375 -0.3917062 -410.00842 0 396900 -410.00842 -410.00842 -0.1364085 0.19591067 -0.49312385 -0.11201232 -410.00842 0 397000 -410.00842 -410.00842 -0.0091924782 -0.00042761084 -0.011398472 -0.015751352 -410.00842 0 397100 -410.00842 -410.00842 6.3573717e-05 -8.0132077e-05 0.00017379594 9.7057283e-05 -410.00842 0 397200 -410.00842 -410.00842 3.7936478e-08 1.9153909e-08 1.9327886e-07 -9.8623333e-08 -410.00842 0 397300 -410.00842 -410.00842 3.5164026e-10 1.0185571e-08 1.9447016e-09 -1.1075352e-08 -410.00842 0 397341 -410.00842 -410.00842 -1.7308117e-09 5.7555858e-09 -3.0833591e-09 -7.8646617e-09 -410.00842 0 Loop time of 0.673765 on 1 procs for 757 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 = -410.004827213 -410.008424377 -410.008424377 Force two-norm initial, final = 0.80524 1.26822e-11 Force max component initial, final = 0.761119 6.7381e-12 Final line search alpha, max atom move = 1 6.7381e-12 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.558 | 0.558 | 0.558 | 0.0 | 82.82 Neigh | 0.02326 | 0.02326 | 0.02326 | 0.0 | 3.45 Comm | 0.022024 | 0.022024 | 0.022024 | 0.0 | 3.27 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00080156 | 0.00080156 | 0.00080156 | 0.0 | 0.12 Other | | 0.06952 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 397341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397341 -410.08029 -410.08029 -261.43344 180.85067 -40.381075 -924.76992 -410.08029 0 397400 -410.08419 -410.08419 -13.544751 -37.901899 -26.110294 23.377941 -410.08419 0 397500 -410.0843 -410.0843 -1.964331 -2.1608372 -0.054206798 -3.6779489 -410.0843 0 397600 -410.0843 -410.0843 2.1288482 1.1300661 1.9589035 3.2975749 -410.0843 0 397700 -410.0843 -410.0843 0.12944063 -0.024040366 0.36974916 0.042613102 -410.0843 0 397800 -410.0843 -410.0843 0.00065257075 0.0055987108 0.021220504 -0.024861502 -410.0843 0 397897 -410.0843 -410.0843 5.8515526e-06 -9.8782417e-05 0.00028007081 -0.00016373373 -410.0843 0 Loop time of 0.487759 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 = -410.080289773 -410.084300319 -410.084300319 Force two-norm initial, final = 0.843988 3.00306e-07 Force max component initial, final = 0.791988 2.39805e-07 Final line search alpha, max atom move = 1 2.39805e-07 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.387 | 0.387 | 0.387 | 0.0 | 79.34 Neigh | 0.036468 | 0.036468 | 0.036468 | 0.0 | 7.48 Comm | 0.016738 | 0.016738 | 0.016738 | 0.0 | 3.43 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.10 Other | | 0.04694 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 397897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397897 -410.15782 -410.15782 -246.24266 203.90707 -31.973989 -910.66108 -410.15782 0 397900 -410.15873 -410.15873 338.54255 -545.26095 490.55611 1070.3325 -410.15873 0 398000 -410.16181 -410.16181 -4.5860836 0.17596859 -2.4354468 -11.498772 -410.16181 0 398100 -410.16183 -410.16183 6.3374827 4.259442 8.8997522 5.8532539 -410.16183 0 398200 -410.16183 -410.16183 -0.016900805 0.012835746 0.057365999 -0.12090416 -410.16183 0 398300 -410.16183 -410.16183 0.00019646071 -4.1649027e-05 -5.235927e-05 0.00068339043 -410.16183 0 398400 -410.16183 -410.16183 6.7977698e-07 -1.4833397e-05 1.1327581e-05 5.545147e-06 -410.16183 0 398500 -410.16183 -410.16183 8.3519029e-09 1.9277194e-08 5.475682e-08 -4.8978306e-08 -410.16183 0 398595 -410.16183 -410.16183 2.0870112e-08 1.1522246e-08 6.2273503e-09 4.4860739e-08 -410.16183 0 Loop time of 0.603261 on 1 procs for 698 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 = -410.157817265 -410.161829824 -410.161829824 Force two-norm initial, final = 0.836248 4.03947e-11 Force max component initial, final = 0.779722 3.84188e-11 Final line search alpha, max atom move = 1 3.84188e-11 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48951 | 0.48951 | 0.48951 | 0.0 | 81.14 Neigh | 0.033083 | 0.033083 | 0.033083 | 0.0 | 5.48 Comm | 0.020125 | 0.020125 | 0.020125 | 0.0 | 3.34 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.11 Other | | 0.05972 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 79 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 : 398595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398595 -410.23142 -410.23142 -226.17771 195.02711 -25.945401 -847.61483 -410.23142 0 398600 -410.23386 -410.23386 -83.533119 -110.36101 313.02541 -453.26375 -410.23386 0 398700 -410.23495 -410.23495 4.1639994 5.4856853 5.0853312 1.9209817 -410.23495 0 398800 -410.23497 -410.23497 1.1024939 1.8335806 -0.54929815 2.0231993 -410.23497 0 398900 -410.23497 -410.23497 -0.72975672 -1.655784 -2.5330426 1.9995564 -410.23497 0 399000 -410.23497 -410.23497 -0.033348977 -0.029428841 -0.030864753 -0.039753337 -410.23497 0 399100 -410.23497 -410.23497 -0.00036538517 0.0060732869 0.00074774046 -0.0079171829 -410.23497 0 399200 -410.23497 -410.23497 -4.8164803e-05 -0.00035331942 -1.2897306e-05 0.00022172232 -410.23497 0 399300 -410.23497 -410.23497 -7.2949083e-09 -1.7765938e-05 1.7892344e-05 -1.4829084e-07 -410.23497 0 399400 -410.23497 -410.23497 1.7382144e-09 1.6851981e-08 9.6466704e-09 -2.1284009e-08 -410.23497 0 399427 -410.23497 -410.23497 5.5039629e-09 1.2557753e-08 2.3820286e-09 1.5721068e-09 -410.23497 0 Loop time of 0.697856 on 1 procs for 832 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 = -410.231422601 -410.234971809 -410.234971809 Force two-norm initial, final = 0.779535 1.47206e-11 Force max component initial, final = 0.725584 1.0745e-11 Final line search alpha, max atom move = 1 1.0745e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57352 | 0.57352 | 0.57352 | 0.0 | 82.18 Neigh | 0.030828 | 0.030828 | 0.030828 | 0.0 | 4.42 Comm | 0.023102 | 0.023102 | 0.023102 | 0.0 | 3.31 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.03 Modify | 0.00075746 | 0.00075746 | 0.00075746 | 0.0 | 0.11 Other | | 0.06944 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 399427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399427 -410.29448 -410.29448 -200.6632 148.65661 -25.579841 -725.06635 -410.29448 0 399500 -410.29704 -410.29704 -3.7061911 7.8240992 -16.510871 -2.4318016 -410.29704 0 399600 -410.29709 -410.29709 0.66005748 -4.9566846 2.8468251 4.0900319 -410.29709 0 399700 -410.29709 -410.29709 0.94784097 1.9193595 0.93850127 -0.014337883 -410.29709 0 399800 -410.29709 -410.29709 -0.020263132 -0.0046121986 -0.046842919 -0.0093342781 -410.29709 0 399900 -410.29709 -410.29709 0.00032193942 0.00025471044 0.0003842417 0.00032686611 -410.29709 0 399979 -410.29709 -410.29709 -3.9263475e-06 -9.1299792e-06 9.8535878e-08 -2.7475994e-06 -410.29709 0 Loop time of 0.52091 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 = -410.294479302 -410.297090389 -410.297090389 Force two-norm initial, final = 0.663512 3.63964e-08 Force max component initial, final = 0.620557 8.3442e-09 Final line search alpha, max atom move = 1 8.3442e-09 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40934 | 0.40934 | 0.40934 | 0.0 | 78.58 Neigh | 0.041173 | 0.041173 | 0.041173 | 0.0 | 7.90 Comm | 0.017878 | 0.017878 | 0.017878 | 0.0 | 3.43 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.12 Other | | 0.05178 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 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 : 399979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399979 -410.34024 -410.34024 -160.43134 73.5168 -26.328052 -528.48277 -410.34024 0 400000 -410.34147 -410.34147 -7.1121858 -20.33015 -29.945299 28.938891 -410.34147 0 400100 -410.34162 -410.34162 -3.226721 -4.7125657 -8.6791378 3.7115404 -410.34162 0 400200 -410.34162 -410.34162 -1.7705292 -1.7362863 -1.1468058 -2.4284955 -410.34162 0 400300 -410.34162 -410.34162 0.12702733 -0.0068987644 0.40316295 -0.015182201 -410.34162 0 400400 -410.34162 -410.34162 -0.064398531 -0.18764153 0.012191213 -0.017745274 -410.34162 0 400500 -410.34162 -410.34162 -0.00011105883 0.0034973295 -0.0015660918 -0.0022644142 -410.34162 0 400600 -410.34162 -410.34162 1.2058851e-05 2.6483231e-06 2.6506398e-05 7.021831e-06 -410.34162 0 400700 -410.34162 -410.34162 -7.8340011e-08 -1.3047574e-07 -1.2003644e-07 1.5492152e-08 -410.34162 0 400776 -410.34162 -410.34162 5.9322577e-09 1.0634109e-08 2.6815878e-09 4.4810765e-09 -410.34162 0 Loop time of 0.668996 on 1 procs for 797 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.340243381 -410.341623089 -410.341623089 Force two-norm initial, final = 0.478776 1.08174e-11 Force max component initial, final = 0.452231 9.09722e-12 Final line search alpha, max atom move = 1 9.09722e-12 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54833 | 0.54833 | 0.54833 | 0.0 | 81.96 Neigh | 0.031647 | 0.031647 | 0.031647 | 0.0 | 4.73 Comm | 0.021948 | 0.021948 | 0.021948 | 0.0 | 3.28 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.12 Other | | 0.06611 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15637 ave 15637 max 15637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15637 Ave neighs/atom = 134.802 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 : 400776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400776 -410.36289 -410.36289 -97.623567 -13.690427 -19.196684 -259.98359 -410.36289 0 400800 -410.36321 -410.36321 -25.698073 -43.201624 -53.916165 20.023571 -410.36321 0 400900 -410.36324 -410.36324 0.57469063 -4.7640216 6.6768213 -0.18872786 -410.36324 0 401000 -410.36324 -410.36324 -0.2136383 -0.027426815 -0.50070642 -0.11278165 -410.36324 0 401100 -410.36324 -410.36324 -0.11268295 -0.094993858 -0.15497091 -0.088084088 -410.36324 0 401200 -410.36324 -410.36324 0.023064102 0.036710145 0.043748624 -0.011266464 -410.36324 0 401300 -410.36324 -410.36324 2.5710393e-06 -3.2429868e-05 3.0133597e-05 1.000939e-05 -410.36324 0 401400 -410.36324 -410.36324 -3.3268321e-06 -3.4453677e-06 -3.5614824e-06 -2.9736461e-06 -410.36324 0 401429 -410.36324 -410.36324 -2.1962019e-07 -4.6407375e-07 4.290629e-08 -2.376931e-07 -410.36324 0 Loop time of 0.565644 on 1 procs for 653 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.362894294 -410.363238887 -410.363238887 Force two-norm initial, final = 0.234375 4.73579e-10 Force max component initial, final = 0.222443 3.97014e-10 Final line search alpha, max atom move = 1 3.97014e-10 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46717 | 0.46717 | 0.46717 | 0.0 | 82.59 Neigh | 0.020995 | 0.020995 | 0.020995 | 0.0 | 3.71 Comm | 0.018878 | 0.018878 | 0.018878 | 0.0 | 3.34 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.12 Other | | 0.05779 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 401429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401429 -410.35938 -410.35938 -17.86114 -100.00772 -0.87442071 47.298723 -410.35938 0 401500 -410.35943 -410.35943 -0.98517217 -2.0689405 -2.5108097 1.6242337 -410.35943 0 401600 -410.35943 -410.35943 -1.273913 -2.7074772 -0.63592956 -0.47833209 -410.35943 0 401700 -410.35943 -410.35943 0.02578453 0.35417463 -0.17104439 -0.10577664 -410.35943 0 401800 -410.35943 -410.35943 -0.00094743942 -0.06653718 0.11110507 -0.047410213 -410.35943 0 401900 -410.35943 -410.35943 -9.6421125e-07 0.0014178256 -0.0016246174 0.00020389921 -410.35943 0 402000 -410.35943 -410.35943 3.3940068e-08 1.6810426e-07 1.0421806e-06 -1.1084647e-06 -410.35943 0 402100 -410.35943 -410.35943 2.7267692e-08 2.0976229e-08 3.2664828e-08 2.8162018e-08 -410.35943 0 402105 -410.35943 -410.35943 -1.6054767e-09 -8.5922607e-09 2.2213836e-09 1.554447e-09 -410.35943 0 Loop time of 0.590548 on 1 procs for 676 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.359376697 -410.359434186 -410.359434186 Force two-norm initial, final = 0.0993625 1.12559e-11 Force max component initial, final = 0.0855602 7.35142e-12 Final line search alpha, max atom move = 1 7.35142e-12 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50214 | 0.50214 | 0.50214 | 0.0 | 85.03 Neigh | 0.0060418 | 0.0060418 | 0.0060418 | 0.0 | 1.02 Comm | 0.018799 | 0.018799 | 0.018799 | 0.0 | 3.18 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.03 Modify | 0.00075865 | 0.00075865 | 0.00075865 | 0.0 | 0.13 Other | | 0.06265 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 402105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402105 -410.33092 -410.33092 62.456249 -176.43492 25.643613 338.16006 -410.33092 0 402200 -410.33154 -410.33154 -4.7187204 -7.4404127 -12.49107 5.7753215 -410.33154 0 402300 -410.33155 -410.33155 -2.4371067 -3.8968187 -0.48525334 -2.9292481 -410.33155 0 402400 -410.33155 -410.33155 -2.1950117 -4.8016361 -1.6032159 -0.18018326 -410.33155 0 402500 -410.33155 -410.33155 -0.02052688 -0.027610098 -0.11606436 0.082093822 -410.33155 0 402600 -410.33155 -410.33155 0.28492785 0.32755136 0.22247795 0.30475424 -410.33155 0 402700 -410.33155 -410.33155 0.0044355492 -0.00069425028 0.0080150187 0.0059858791 -410.33155 0 402800 -410.33155 -410.33155 9.6462524e-06 -9.3922907e-06 1.9790775e-06 3.635197e-05 -410.33155 0 402895 -410.33155 -410.33155 -2.6503179e-08 -2.5195705e-08 -2.0735206e-08 -3.3578625e-08 -410.33155 0 Loop time of 0.699539 on 1 procs for 790 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 = -410.330919384 -410.331549828 -410.331549828 Force two-norm initial, final = 0.3427 4.75868e-11 Force max component initial, final = 0.289305 2.87237e-11 Final line search alpha, max atom move = 1 2.87237e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58351 | 0.58351 | 0.58351 | 0.0 | 83.41 Neigh | 0.020283 | 0.020283 | 0.020283 | 0.0 | 2.90 Comm | 0.022909 | 0.022909 | 0.022909 | 0.0 | 3.27 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.02 Modify | 0.00088811 | 0.00088811 | 0.00088811 | 0.0 | 0.13 Other | | 0.07182 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 402895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402895 -410.28261 -410.28261 127.45497 -235.47641 54.831749 563.00958 -410.28261 0 402900 -410.28378 -410.28378 -220.37451 -100.1502 -268.76982 -292.20352 -410.28378 0 403000 -410.28423 -410.28423 -5.972911 -1.9085102 -14.720945 -1.2892778 -410.28423 0 403100 -410.28424 -410.28424 -1.620244 0.21477147 -4.2921651 -0.78333847 -410.28424 0 403200 -410.28424 -410.28424 -0.95988563 -2.3194914 -0.24939071 -0.31077482 -410.28424 0 403300 -410.28424 -410.28424 -0.024643296 -0.27043805 0.032264005 0.16424416 -410.28424 0 403400 -410.28424 -410.28424 -0.00047264168 0.0025545506 0.00063558392 -0.0046080595 -410.28424 0 403500 -410.28424 -410.28424 -0.00014269409 -0.00034052383 0.00052352356 -0.00061108199 -410.28424 0 403600 -410.28424 -410.28424 -1.470281e-08 -2.7602283e-05 -2.6271101e-05 5.3829276e-05 -410.28424 0 403700 -410.28424 -410.28424 -1.3827047e-09 3.7194072e-09 6.1435703e-10 -8.4818785e-09 -410.28424 0 403758 -410.28424 -410.28424 1.0452755e-08 2.2472867e-08 -1.6414697e-09 1.0526867e-08 -410.28424 0 Loop time of 0.739794 on 1 procs for 863 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.282614915 -410.284237388 -410.284237388 Force two-norm initial, final = 0.550343 2.32114e-11 Force max component initial, final = 0.481694 1.92335e-11 Final line search alpha, max atom move = 1 1.92335e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6062 | 0.6062 | 0.6062 | 0.0 | 81.94 Neigh | 0.033312 | 0.033312 | 0.033312 | 0.0 | 4.50 Comm | 0.024685 | 0.024685 | 0.024685 | 0.0 | 3.34 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 0.11 Other | | 0.07458 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 403758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403758 -410.22136 -410.22136 171.7525 -270.41773 80.014762 705.66048 -410.22136 0 403800 -410.22377 -410.22377 24.397828 28.341273 14.598316 30.253894 -410.22377 0 403900 -410.22385 -410.22385 -0.63150374 -8.9224147 2.8179613 4.2099421 -410.22385 0 404000 -410.22385 -410.22385 -0.012011732 -0.043357609 -0.029718411 0.037040824 -410.22385 0 404059 -410.22385 -410.22385 0.0006030297 0.00066406185 0.00068018943 0.00046483783 -410.22385 0 Loop time of 0.269817 on 1 procs for 301 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 = -410.221362774 -410.223848939 -410.223848939 Force two-norm initial, final = 0.683645 2.53614e-06 Force max component initial, final = 0.603801 5.82041e-07 Final line search alpha, max atom move = 1 5.82041e-07 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20535 | 0.20535 | 0.20535 | 0.0 | 76.11 Neigh | 0.029963 | 0.029963 | 0.029963 | 0.0 | 11.10 Comm | 0.0095599 | 0.0095599 | 0.0095599 | 0.0 | 3.54 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.02 Modify | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.10 Other | | 0.02461 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 404059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404059 -410.17769 -410.17769 195.81983 43.079527 -9.1093471 553.4893 -410.17769 0 404100 -410.179 -410.179 -3.2627509 -0.48338521 -11.291008 1.9861411 -410.179 0 404200 -410.17907 -410.17907 -5.0106087 -1.2732268 -7.5339882 -6.2246111 -410.17907 0 404300 -410.17907 -410.17907 0.1070806 0.66430916 -0.23634224 -0.10672511 -410.17907 0 404400 -410.17907 -410.17907 -0.0011920136 -0.0029784035 -0.0017292533 0.001131616 -410.17907 0 404500 -410.17907 -410.17907 -1.926687e-08 -1.5302243e-07 1.1683572e-08 8.3538247e-08 -410.17907 0 404565 -410.17907 -410.17907 -1.4172292e-09 -2.0730794e-08 1.6130834e-08 3.4827251e-10 -410.17907 0 Loop time of 0.458346 on 1 procs for 506 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.177693944 -410.179073172 -410.179073172 Force two-norm initial, final = 0.499682 2.67223e-11 Force max component initial, final = 0.473657 1.7744e-11 Final line search alpha, max atom move = 1 1.7744e-11 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37097 | 0.37097 | 0.37097 | 0.0 | 80.94 Neigh | 0.025351 | 0.025351 | 0.025351 | 0.0 | 5.53 Comm | 0.015364 | 0.015364 | 0.015364 | 0.0 | 3.35 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.12 Other | | 0.04602 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 404565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404565 -410.10451 -410.10451 217.90304 -262.18434 68.220897 847.67256 -410.10451 0 404600 -410.10774 -410.10774 8.0533099 16.246163 -8.9365149 16.850281 -410.10774 0 404700 -410.10791 -410.10791 -0.19525339 -0.22789683 -0.49640778 0.13854444 -410.10791 0 404800 -410.10791 -410.10791 -0.76486613 -0.345674 -1.4981212 -0.45080318 -410.10791 0 404900 -410.10791 -410.10791 -0.08495296 0.25771956 -0.45894869 -0.053629747 -410.10791 0 405000 -410.10791 -410.10791 -0.00085542475 -0.013213071 0.0034263774 0.007220419 -410.10791 0 405100 -410.10791 -410.10791 -0.0032816441 -0.0072496477 0.0030830864 -0.005678371 -410.10791 0 405200 -410.10791 -410.10791 -1.7146018e-05 0.00011843182 0.00052170117 -0.00069157104 -410.10791 0 405300 -410.10791 -410.10791 1.123913e-07 8.7960897e-06 -1.0033758e-05 1.5748424e-06 -410.10791 0 405400 -410.10791 -410.10791 -3.8288044e-10 3.8377369e-09 -1.3560795e-08 8.5744167e-09 -410.10791 0 405431 -410.10791 -410.10791 -9.9426138e-10 8.3029096e-09 6.4049095e-09 -1.7690603e-08 -410.10791 0 Loop time of 0.756082 on 1 procs for 866 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.10451444 -410.107911492 -410.107911492 Force two-norm initial, final = 0.801388 1.80287e-11 Force max component initial, final = 0.725518 1.51384e-11 Final line search alpha, max atom move = 1 1.51384e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63051 | 0.63051 | 0.63051 | 0.0 | 83.39 Neigh | 0.021717 | 0.021717 | 0.021717 | 0.0 | 2.87 Comm | 0.024718 | 0.024718 | 0.024718 | 0.0 | 3.27 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.02 Modify | 0.00084472 | 0.00084472 | 0.00084472 | 0.0 | 0.11 Other | | 0.07811 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 405431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405431 -410.03493 -410.03493 235.70766 -228.19073 75.865277 859.44842 -410.03493 0 405500 -410.03822 -410.03822 -2.6687937 -3.8543788 1.1522362 -5.3042384 -410.03822 0 405600 -410.03826 -410.03826 0.37307122 -0.58556783 0.083110961 1.6216705 -410.03826 0 405700 -410.03826 -410.03826 0.78527008 -0.39846242 0.12133256 2.6329401 -410.03826 0 405800 -410.03826 -410.03826 0.018111296 0.038075928 0.10398299 -0.087725031 -410.03826 0 405900 -410.03826 -410.03826 0.0338689 0.039051455 0.02858794 0.033967306 -410.03826 0 406000 -410.03826 -410.03826 0.0001732728 0.00026488816 0.00015985485 9.507541e-05 -410.03826 0 406100 -410.03826 -410.03826 1.8878605e-08 1.6162975e-06 -6.5054471e-07 -9.0911695e-07 -410.03826 0 406200 -410.03826 -410.03826 -2.0704263e-09 3.8552498e-10 -6.3238707e-09 -2.729333e-10 -410.03826 0 406256 -410.03826 -410.03826 -1.3903616e-08 -8.2140541e-09 -3.7355831e-09 -2.976121e-08 -410.03826 0 Loop time of 0.727995 on 1 procs for 825 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 = -410.034926777 -410.038263628 -410.038263628 Force two-norm initial, final = 0.802533 2.77721e-11 Force max component initial, final = 0.735725 2.54727e-11 Final line search alpha, max atom move = 1 2.54727e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60227 | 0.60227 | 0.60227 | 0.0 | 82.73 Neigh | 0.025638 | 0.025638 | 0.025638 | 0.0 | 3.52 Comm | 0.023768 | 0.023768 | 0.023768 | 0.0 | 3.26 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00088978 | 0.00088978 | 0.00088978 | 0.0 | 0.12 Other | | 0.07525 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 406256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406256 -409.97201 -409.97201 244.03493 -166.1877 75.577151 822.71535 -409.97201 0 406300 -409.97484 -409.97484 -24.471125 -29.657609 -20.859869 -22.895896 -409.97484 0 406400 -409.97494 -409.97494 -1.2460471 0.045593337 -5.3106582 1.5269236 -409.97494 0 406500 -409.97494 -409.97494 -0.65793573 -0.26706277 -0.46376005 -1.2429844 -409.97494 0 406600 -409.97494 -409.97494 -0.024067056 0.0028418057 -0.032301665 -0.04274131 -409.97494 0 406700 -409.97494 -409.97494 -7.4337165e-05 -9.2604343e-05 -9.1542622e-05 -3.886453e-05 -409.97494 0 406800 -409.97494 -409.97494 -6.0991542e-08 -1.8189133e-08 -1.7627538e-07 1.1489892e-08 -409.97494 0 406880 -409.97494 -409.97494 -2.5720089e-08 -4.3432852e-08 -3.2316535e-08 -1.4108807e-09 -409.97494 0 Loop time of 0.587215 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 = -409.972011685 -409.97493635 -409.97493635 Force two-norm initial, final = 0.756597 4.68295e-11 Force max component initial, final = 0.704417 3.7201e-11 Final line search alpha, max atom move = 1 3.7201e-11 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4788 | 0.4788 | 0.4788 | 0.0 | 81.54 Neigh | 0.027807 | 0.027807 | 0.027807 | 0.0 | 4.74 Comm | 0.019592 | 0.019592 | 0.019592 | 0.0 | 3.34 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00067091 | 0.00067091 | 0.00067091 | 0.0 | 0.11 Other | | 0.06021 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 406880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406880 -409.91891 -409.91891 239.18 -90.255778 69.656538 738.13925 -409.91891 0 406900 -409.921 -409.921 -79.835695 -198.64534 41.881261 -82.743009 -409.921 0 407000 -409.92118 -409.92118 -5.6956375 -6.5432703 -10.184226 -0.35941593 -409.92118 0 407100 -409.92119 -409.92119 0.7463045 0.32377118 0.89988158 1.0152607 -409.92119 0 407200 -409.92119 -409.92119 -0.03590585 -0.010585077 0.050227781 -0.14736025 -409.92119 0 407300 -409.92119 -409.92119 0.0057750073 0.0047650921 0.0092436073 0.0033163224 -409.92119 0 407323 -409.92119 -409.92119 -3.2591637e-05 -0.0092434521 0.0037356319 0.0054100453 -409.92119 0 Loop time of 0.387954 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 = -409.918908138 -409.921185477 -409.921185477 Force two-norm initial, final = 0.669672 9.77883e-06 Force max component initial, final = 0.632133 7.91832e-06 Final line search alpha, max atom move = 1 7.91832e-06 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31659 | 0.31659 | 0.31659 | 0.0 | 81.61 Neigh | 0.019576 | 0.019576 | 0.019576 | 0.0 | 5.05 Comm | 0.012887 | 0.012887 | 0.012887 | 0.0 | 3.32 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.03 Modify | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.12 Other | | 0.03834 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 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 : 407323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407323 -409.87715 -409.87715 211.46962 -34.941205 56.945321 612.40473 -409.87715 0 407400 -409.87866 -409.87866 5.2949702 8.4498875 2.2134674 5.2215555 -409.87866 0 407500 -409.87867 -409.87867 1.0015413 2.2157206 -0.24381505 1.0327183 -409.87867 0 407600 -409.87867 -409.87867 0.0765137 0.16231359 0.1939365 -0.12670899 -409.87867 0 407700 -409.87867 -409.87867 -0.0032171984 0.0025029423 -0.00034336258 -0.011811175 -409.87867 0 407800 -409.87867 -409.87867 -5.3893767e-08 6.2389977e-05 -7.4175563e-05 1.1623905e-05 -409.87867 0 407900 -409.87867 -409.87867 3.050687e-08 9.8010984e-08 -5.525708e-07 5.4608043e-07 -409.87867 0 407973 -409.87867 -409.87867 -7.1867497e-09 -2.375388e-08 -1.372917e-09 3.5665477e-09 -409.87867 0 Loop time of 0.576322 on 1 procs for 650 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.87714547 -409.878674283 -409.878674283 Force two-norm initial, final = 0.551455 2.36733e-11 Force max component initial, final = 0.524563 2.03514e-11 Final line search alpha, max atom move = 1 2.03514e-11 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47531 | 0.47531 | 0.47531 | 0.0 | 82.47 Neigh | 0.024093 | 0.024093 | 0.024093 | 0.0 | 4.18 Comm | 0.018651 | 0.018651 | 0.018651 | 0.0 | 3.24 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.02 Modify | 0.0006628 | 0.0006628 | 0.0006628 | 0.0 | 0.12 Other | | 0.05747 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15637 ave 15637 max 15637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15637 Ave neighs/atom = 134.802 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 : 407973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407973 -409.84714 -409.84714 159.36244 -20.955837 38.528846 460.5143 -409.84714 0 408000 -409.84792 -409.84792 4.5169277 0.42371625 3.1099119 10.017155 -409.84792 0 408100 -409.84797 -409.84797 -1.2808833 -0.72575781 -1.533116 -1.583776 -409.84797 0 408200 -409.84797 -409.84797 -0.42231949 -0.73752866 -0.42639617 -0.10303363 -409.84797 0 408300 -409.84797 -409.84797 -0.20480529 -0.285622 -0.077804103 -0.25098977 -409.84797 0 408400 -409.84797 -409.84797 0.041452539 0.043736052 0.071141756 0.0094798083 -409.84797 0 408500 -409.84797 -409.84797 0.00031327185 -0.00011658258 -0.00077254756 0.0018289457 -409.84797 0 408600 -409.84797 -409.84797 0.00041450249 -0.0013403139 0.00012161364 0.0024622077 -409.84797 0 408695 -409.84797 -409.84797 -3.0754131e-06 -2.9873401e-05 2.2318948e-05 -1.6717868e-06 -409.84797 0 Loop time of 0.596051 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 = -409.847138186 -409.847971103 -409.847971103 Force two-norm initial, final = 0.412868 4.32358e-08 Force max component initial, final = 0.394532 2.55974e-08 Final line search alpha, max atom move = 1 2.55974e-08 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49831 | 0.49831 | 0.49831 | 0.0 | 83.60 Neigh | 0.018508 | 0.018508 | 0.018508 | 0.0 | 3.11 Comm | 0.019213 | 0.019213 | 0.019213 | 0.0 | 3.22 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00068641 | 0.00068641 | 0.00068641 | 0.0 | 0.12 Other | | 0.05919 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 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 : 408695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408695 -409.82915 -409.82915 100.88247 -19.86137 21.339359 301.16941 -409.82915 0 408700 -409.82936 -409.82936 -65.418598 -18.870906 -69.619934 -107.76495 -409.82936 0 408800 -409.82947 -409.82947 5.4326869 3.2897589 1.5623916 11.44591 -409.82947 0 408900 -409.82947 -409.82947 0.43887202 -0.24007396 0.20868682 1.3480032 -409.82947 0 409000 -409.82947 -409.82947 0.30872559 0.12542257 0.27087928 0.52987492 -409.82947 0 409100 -409.82947 -409.82947 0.014915841 0.048096174 -0.027792808 0.024444158 -409.82947 0 409184 -409.82947 -409.82947 0.0017004722 0.002488151 0.00083389464 0.001779371 -409.82947 0 Loop time of 0.414582 on 1 procs for 489 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 = -409.829146149 -409.82947223 -409.82947223 Force two-norm initial, final = 0.268398 3.61938e-06 Force max component initial, final = 0.258054 2.13218e-06 Final line search alpha, max atom move = 1 2.13218e-06 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34421 | 0.34421 | 0.34421 | 0.0 | 83.03 Neigh | 0.015422 | 0.015422 | 0.015422 | 0.0 | 3.72 Comm | 0.013223 | 0.013223 | 0.013223 | 0.0 | 3.19 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.02 Modify | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.12 Other | | 0.04112 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15637 ave 15637 max 15637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15637 Ave neighs/atom = 134.802 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 : 409184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409184 -409.82367 -409.82367 54.768907 8.3973943 9.6251719 146.28416 -409.82367 0 409200 -409.82372 -409.82372 14.032579 8.8822103 20.233566 12.98196 -409.82372 0 409300 -409.82373 -409.82373 0.5524571 -0.91650822 1.0213786 1.5525009 -409.82373 0 409400 -409.82373 -409.82373 0.2059138 1.0622337 -0.4686477 0.02415536 -409.82373 0 409500 -409.82373 -409.82373 -0.089932867 0.21604118 -0.1562344 -0.32960538 -409.82373 0 409600 -409.82373 -409.82373 0.010014445 0.013336431 0.0086338854 0.0080730184 -409.82373 0 409700 -409.82373 -409.82373 0.00012119944 -0.00010721877 -4.5092153e-05 0.00051590926 -409.82373 0 409800 -409.82373 -409.82373 6.4702888e-09 4.2311743e-09 2.7893802e-08 -1.271411e-08 -409.82373 0 409871 -409.82373 -409.82373 8.1049106e-10 -3.1289334e-09 3.3344472e-09 2.2259594e-09 -409.82373 0 Loop time of 0.578729 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 = -409.823669412 -409.823730441 -409.823730441 Force two-norm initial, final = 0.128595 6.97243e-12 Force max component initial, final = 0.125353 2.8575e-12 Final line search alpha, max atom move = 1 2.8575e-12 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49245 | 0.49245 | 0.49245 | 0.0 | 85.09 Neigh | 0.0077622 | 0.0077622 | 0.0077622 | 0.0 | 1.34 Comm | 0.018114 | 0.018114 | 0.018114 | 0.0 | 3.13 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.03 Modify | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.12 Other | | 0.05958 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 409871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409871 -409.83081 -409.83081 12.945669 48.130907 -0.15016749 -9.1437319 -409.83081 0 409900 -409.83083 -409.83083 -0.043722223 2.4646968 0.4175474 -3.0134109 -409.83083 0 410000 -409.83083 -409.83083 -0.15573218 1.2257248 -0.24189059 -1.4510308 -409.83083 0 410100 -409.83083 -409.83083 -0.035472823 -0.63087051 -0.34067342 0.86512546 -409.83083 0 410200 -409.83083 -409.83083 -0.20845049 -0.29870987 -0.27912658 -0.047515028 -409.83083 0 410300 -409.83083 -409.83083 1.9744169e-05 0.0044585373 -0.001647307 -0.0027519978 -409.83083 0 410400 -409.83083 -409.83083 2.2445284e-07 -1.0332998e-05 3.6625665e-06 7.3437898e-06 -409.83083 0 410500 -409.83083 -409.83083 8.7304429e-08 1.4784895e-07 1.9207469e-08 9.4856865e-08 -409.83083 0 410528 -409.83083 -409.83083 1.461313e-08 6.3135778e-09 1.4210174e-08 2.331564e-08 -409.83083 0 Loop time of 0.558756 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 = -409.830805904 -409.83083318 -409.83083318 Force two-norm initial, final = 0.0488176 3.45104e-11 Force max component initial, final = 0.041246 1.99807e-11 Final line search alpha, max atom move = 1 1.99807e-11 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48023 | 0.48023 | 0.48023 | 0.0 | 85.95 Neigh | 0.0019739 | 0.0019739 | 0.0019739 | 0.0 | 0.35 Comm | 0.017234 | 0.017234 | 0.017234 | 0.0 | 3.08 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.12 Other | | 0.0585 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 410528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410528 -409.84984 -409.84984 -44.861963 56.463241 -13.103881 -177.94525 -409.84984 0 410600 -409.85008 -409.85008 0.51695096 -1.1810761 3.3687301 -0.63680113 -409.85008 0 410700 -409.85008 -409.85008 -0.91410382 -0.9139127 -0.92146692 -0.90693183 -409.85008 0 410800 -409.85008 -409.85008 -0.15023639 -0.11417681 -0.095446955 -0.24108541 -409.85008 0 410900 -409.85008 -409.85008 -0.0079618212 -0.0052390426 -0.014911478 -0.0037349426 -409.85008 0 411000 -409.85008 -409.85008 -5.620538e-05 0.00015266368 -0.00030518713 -1.6092687e-05 -409.85008 0 411100 -409.85008 -409.85008 -8.4185658e-08 -8.0484658e-08 -7.9675021e-08 -9.2397294e-08 -409.85008 0 411193 -409.85008 -409.85008 1.8054054e-08 -4.8829409e-09 1.3501876e-08 4.5543227e-08 -409.85008 0 Loop time of 0.594153 on 1 procs for 665 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 = -409.849840695 -409.850078569 -409.850078569 Force two-norm initial, final = 0.17376 4.19692e-11 Force max component initial, final = 0.152492 3.90297e-11 Final line search alpha, max atom move = 1 3.90297e-11 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49762 | 0.49762 | 0.49762 | 0.0 | 83.75 Neigh | 0.015715 | 0.015715 | 0.015715 | 0.0 | 2.64 Comm | 0.019296 | 0.019296 | 0.019296 | 0.0 | 3.25 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00073028 | 0.00073028 | 0.00073028 | 0.0 | 0.12 Other | | 0.06067 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 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 : 411193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411193 -409.88001 -409.88001 -117.5394 38.250357 -31.096221 -359.77234 -409.88001 0 411200 -409.88055 -409.88055 -11.802034 -24.238986 -16.815432 5.6483152 -409.88055 0 411300 -409.88073 -409.88073 1.9083128 0.9653697 2.3107352 2.4488335 -409.88073 0 411400 -409.88073 -409.88073 -1.9336156 -1.2996843 -1.5010929 -3.0000696 -409.88073 0 411500 -409.88073 -409.88073 0.46076556 0.75044964 0.39373583 0.23811122 -409.88073 0 411600 -409.88073 -409.88073 -0.00096158568 -9.284991e-05 -0.0013002595 -0.0014916476 -409.88073 0 411700 -409.88073 -409.88073 -1.1813267e-05 -1.5826225e-05 -1.8108868e-05 -1.5047068e-06 -409.88073 0 411800 -409.88073 -409.88073 -1.7905342e-08 -2.8446512e-08 7.7353271e-08 -1.0262278e-07 -409.88073 0 411856 -409.88073 -409.88073 8.6310672e-10 1.7386094e-09 6.9714444e-10 1.535663e-10 -409.88073 0 Loop time of 0.566566 on 1 procs for 663 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 = -409.88000875 -409.880732558 -409.880732558 Force two-norm initial, final = 0.330281 2.81772e-12 Force max component initial, final = 0.308295 1.48963e-12 Final line search alpha, max atom move = 1 1.48963e-12 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47774 | 0.47774 | 0.47774 | 0.0 | 84.32 Neigh | 0.013117 | 0.013117 | 0.013117 | 0.0 | 2.32 Comm | 0.017856 | 0.017856 | 0.017856 | 0.0 | 3.15 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.11 Other | | 0.05708 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 411856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411856 -409.9212 -409.9212 -180.48311 41.342636 -48.048771 -534.7432 -409.9212 0 411900 -409.92261 -409.92261 -16.394402 -11.159036 3.4942929 -41.518463 -409.92261 0 412000 -409.92263 -409.92263 -0.40732968 0.3587209 -2.5298719 0.94916198 -409.92263 0 412100 -409.92264 -409.92264 -1.0737156 -0.84595961 -0.11030796 -2.2648791 -409.92264 0 412200 -409.92264 -409.92264 0.51300919 -0.044389433 0.63790831 0.9455087 -409.92264 0 412300 -409.92264 -409.92264 -0.012639944 -0.010376762 -0.0020501924 -0.025492877 -409.92264 0 412337 -409.92264 -409.92264 0.00035726487 -0.0015102061 -0.00054149433 0.003123495 -409.92264 0 Loop time of 0.421253 on 1 procs for 481 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.921202409 -409.922635506 -409.922635506 Force two-norm initial, final = 0.485447 7.39731e-06 Force max component initial, final = 0.458179 2.67642e-06 Final line search alpha, max atom move = 1 2.67642e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34768 | 0.34768 | 0.34768 | 0.0 | 82.53 Neigh | 0.017568 | 0.017568 | 0.017568 | 0.0 | 4.17 Comm | 0.013693 | 0.013693 | 0.013693 | 0.0 | 3.25 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.03 Modify | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.11 Other | | 0.04172 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 412337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412337 -409.97334 -409.97334 -217.89246 83.439534 -58.040668 -679.07623 -409.97334 0 412400 -409.9755 -409.9755 0.22884768 24.739653 -4.8900274 -19.163082 -409.9755 0 412500 -409.97555 -409.97555 -1.4636573 -0.44711726 -3.9706792 0.026824554 -409.97555 0 412600 -409.97555 -409.97555 -0.94950147 -1.0539787 -0.41533201 -1.3791937 -409.97555 0 412700 -409.97555 -409.97555 -0.42991994 -0.40656795 -0.26176864 -0.62142323 -409.97555 0 412800 -409.97555 -409.97555 -0.0016591791 0.0043358296 -0.0035459937 -0.0057673731 -409.97555 0 412900 -409.97555 -409.97555 -8.2187062e-05 4.8592072e-05 -8.6827029e-05 -0.00020832623 -409.97555 0 413000 -409.97555 -409.97555 5.2053275e-07 1.2741476e-06 2.5060376e-07 3.6846955e-08 -409.97555 0 413016 -409.97555 -409.97555 4.5069506e-07 5.5495306e-07 4.0555764e-07 3.9157449e-07 -409.97555 0 Loop time of 0.596204 on 1 procs for 679 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.973335449 -409.975547101 -409.975547101 Force two-norm initial, final = 0.616402 7.54984e-10 Force max component initial, final = 0.581748 4.75275e-10 Final line search alpha, max atom move = 1 4.75275e-10 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49104 | 0.49104 | 0.49104 | 0.0 | 82.36 Neigh | 0.02635 | 0.02635 | 0.02635 | 0.0 | 4.42 Comm | 0.019392 | 0.019392 | 0.019392 | 0.0 | 3.25 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00066757 | 0.00066757 | 0.00066757 | 0.0 | 0.11 Other | | 0.05862 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 413016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413016 -410.03518 -410.03518 -233.13204 140.4533 -61.825816 -778.02361 -410.03518 0 413100 -410.03802 -410.03802 27.423773 14.45464 26.831357 40.985322 -410.03802 0 413200 -410.03806 -410.03806 -1.2543472 -1.1862181 -1.5765842 -1.0002392 -410.03806 0 413300 -410.03806 -410.03806 -0.73986716 -0.80175142 -0.57891063 -0.83893943 -410.03806 0 413400 -410.03806 -410.03806 0.0092407525 0.039358689 -0.015550453 0.0039140215 -410.03806 0 413500 -410.03806 -410.03806 -0.030848723 -0.045390067 -0.037503211 -0.0096528917 -410.03806 0 413600 -410.03806 -410.03806 0.0038950611 0.005698575 0.0020736896 0.0039129186 -410.03806 0 413700 -410.03806 -410.03806 -3.2485788e-05 0.00010810941 -7.0643103e-05 -0.00013492367 -410.03806 0 413800 -410.03806 -410.03806 -4.7069214e-09 2.7180465e-08 -3.0077645e-09 -3.8293465e-08 -410.03806 0 413826 -410.03806 -410.03806 -8.9796149e-08 -7.7316686e-08 -1.3905601e-07 -5.3015749e-08 -410.03806 0 Loop time of 0.718938 on 1 procs for 810 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.035175439 -410.038060002 -410.038060002 Force two-norm initial, final = 0.710649 1.46903e-10 Force max component initial, final = 0.666378 1.19077e-10 Final line search alpha, max atom move = 1 1.19077e-10 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59058 | 0.59058 | 0.59058 | 0.0 | 82.15 Neigh | 0.033566 | 0.033566 | 0.033566 | 0.0 | 4.67 Comm | 0.023321 | 0.023321 | 0.023321 | 0.0 | 3.24 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.03 Modify | 0.00079346 | 0.00079346 | 0.00079346 | 0.0 | 0.11 Other | | 0.07049 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 413826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413826 -410.1038 -410.1038 -234.92822 185.03225 -62.029685 -827.78722 -410.1038 0 413900 -410.10707 -410.10707 -6.7329866 -13.767721 -2.2850723 -4.1461663 -410.10707 0 414000 -410.10711 -410.10711 1.1620867 -3.0203407 4.0510226 2.4555783 -410.10711 0 414100 -410.10711 -410.10711 -0.19288192 -1.0546483 1.0120968 -0.5360943 -410.10711 0 414200 -410.10711 -410.10711 0.00034846845 0.0064720032 0.011400108 -0.016826705 -410.10711 0 414300 -410.10711 -410.10711 1.1918204e-05 6.6456639e-06 2.7381348e-05 1.7275994e-06 -410.10711 0 414371 -410.10711 -410.10711 1.5227045e-08 2.845987e-08 2.0660075e-08 -3.4388098e-09 -410.10711 0 Loop time of 0.504269 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 = -410.103804015 -410.107114834 -410.107114834 Force two-norm initial, final = 0.761858 3.13325e-11 Force max component initial, final = 0.708848 2.43607e-11 Final line search alpha, max atom move = 1 2.43607e-11 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40572 | 0.40572 | 0.40572 | 0.0 | 80.46 Neigh | 0.032322 | 0.032322 | 0.032322 | 0.0 | 6.41 Comm | 0.016693 | 0.016693 | 0.016693 | 0.0 | 3.31 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.03 Modify | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 0.11 Other | | 0.04885 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 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 : 414371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414371 -410.17468 -410.17468 -224.53298 212.71697 -57.95452 -828.3614 -410.17468 0 414400 -410.17786 -410.17786 -69.302195 7.8412155 -97.152222 -118.59558 -410.17786 0 414500 -410.17805 -410.17805 -5.4312071 -5.0491929 1.0752642 -12.319692 -410.17805 0 414600 -410.17805 -410.17805 -4.3714485 -2.33574 -3.8149468 -6.9636588 -410.17805 0 414700 -410.17805 -410.17805 -0.37604925 0.81792279 -2.0656513 0.1195808 -410.17805 0 414800 -410.17805 -410.17805 0.017616184 0.018180854 0.012223228 0.022444471 -410.17805 0 414900 -410.17805 -410.17805 -0.00014600923 -0.0001038043 -0.00013578008 -0.0001984433 -410.17805 0 415000 -410.17805 -410.17805 2.0591684e-07 -3.9240588e-06 2.1593917e-06 2.3824176e-06 -410.17805 0 415100 -410.17805 -410.17805 -2.5230151e-07 2.3827132e-08 -3.7128014e-07 -4.0945152e-07 -410.17805 0 415182 -410.17805 -410.17805 -2.5893518e-09 -2.4874775e-10 -2.6207806e-09 -4.8985269e-09 -410.17805 0 Loop time of 0.737394 on 1 procs for 811 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.17467897 -410.178049187 -410.178049187 Force two-norm initial, final = 0.767637 6.31109e-12 Force max component initial, final = 0.70919 4.19465e-12 Final line search alpha, max atom move = 1 4.19465e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61326 | 0.61326 | 0.61326 | 0.0 | 83.17 Neigh | 0.024797 | 0.024797 | 0.024797 | 0.0 | 3.36 Comm | 0.023447 | 0.023447 | 0.023447 | 0.0 | 3.18 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00084305 | 0.00084305 | 0.00084305 | 0.0 | 0.11 Other | | 0.07487 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 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 : 415182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415182 -410.24193 -410.24193 -202.4539 218.96172 -50.428314 -775.8951 -410.24193 0 415200 -410.24457 -410.24457 -16.308658 -11.023163 -5.7461613 -32.15665 -410.24457 0 415300 -410.24487 -410.24487 -10.0635 15.699315 -25.566124 -20.323692 -410.24487 0 415400 -410.2449 -410.2449 -1.1699557 -2.7333959 1.0561988 -1.83267 -410.2449 0 415500 -410.2449 -410.2449 1.548705 0.80322413 -0.93742329 4.7803142 -410.2449 0 415600 -410.2449 -410.2449 -0.12861276 -0.12121487 -0.055740895 -0.20888253 -410.2449 0 415700 -410.2449 -410.2449 -0.055536554 -0.053681491 -0.068081974 -0.044846195 -410.2449 0 415744 -410.2449 -410.2449 -0.067223349 -0.071309705 -0.044582858 -0.085777485 -410.2449 0 Loop time of 0.53459 on 1 procs for 562 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 = -410.241928012 -410.244902335 -410.244902335 Force two-norm initial, final = 0.722637 0.000104045 Force max component initial, final = 0.664141 7.34383e-05 Final line search alpha, max atom move = 1 7.34383e-05 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41465 | 0.41465 | 0.41465 | 0.0 | 77.56 Neigh | 0.051157 | 0.051157 | 0.051157 | 0.0 | 9.57 Comm | 0.018403 | 0.018403 | 0.018403 | 0.0 | 3.44 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.11 Other | | 0.0497 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 116 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 : 415744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415744 -410.29874 -410.29874 -167.26132 197.06729 -41.580223 -657.27102 -410.29874 0 415800 -410.3008 -410.3008 46.159602 -26.978885 86.321106 79.136586 -410.3008 0 415900 -410.30085 -410.30085 3.3119936 2.9941512 3.3404954 3.6013341 -410.30085 0 416000 -410.30085 -410.30085 0.28088887 -0.59813432 1.7701716 -0.32937071 -410.30085 0 416100 -410.30085 -410.30085 0.0014977248 -0.18484133 0.16447561 0.024858896 -410.30085 0 416200 -410.30085 -410.30085 0.00085550481 -0.0079316137 0.0085248085 0.0019733197 -410.30085 0 416300 -410.30085 -410.30085 1.2053904e-05 2.6072097e-05 4.2278051e-05 -3.2188437e-05 -410.30085 0 416400 -410.30085 -410.30085 -4.5526568e-07 -4.6625919e-07 -4.2011455e-07 -4.7942329e-07 -410.30085 0 416439 -410.30085 -410.30085 -5.2350851e-08 -1.6364801e-07 -2.4989198e-08 3.1584658e-08 -410.30085 0 Loop time of 0.630451 on 1 procs for 695 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.298735916 -410.300852033 -410.300852033 Force two-norm initial, final = 0.613949 1.45079e-10 Force max component initial, final = 0.562504 1.4e-10 Final line search alpha, max atom move = 1 1.4e-10 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51542 | 0.51542 | 0.51542 | 0.0 | 81.75 Neigh | 0.031965 | 0.031965 | 0.031965 | 0.0 | 5.07 Comm | 0.020448 | 0.020448 | 0.020448 | 0.0 | 3.24 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.12 Other | | 0.06174 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 416439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416439 -410.33808 -410.33808 -116.55508 144.40885 -33.555318 -460.51879 -410.33808 0 416500 -410.33908 -410.33908 -0.17329198 0.22602975 0.56349072 -1.3093964 -410.33908 0 416600 -410.3391 -410.3391 0.82422167 1.3537818 -0.37016848 1.4890517 -410.3391 0 416700 -410.3391 -410.3391 -0.25172568 -1.0663934 -0.048865498 0.36008181 -410.3391 0 416800 -410.3391 -410.3391 -0.34201295 -0.3401663 0.75957799 -1.4454505 -410.3391 0 416900 -410.3391 -410.3391 0.0044125843 0.0039684943 0.0021149717 0.0071542868 -410.3391 0 417000 -410.3391 -410.3391 0.00012846453 0.00012421924 0.00010325407 0.00015792027 -410.3391 0 417100 -410.3391 -410.3391 3.2596112e-08 -2.2780194e-07 -1.1010099e-06 1.4266002e-06 -410.3391 0 417200 -410.3391 -410.3391 4.9144347e-08 -7.3819664e-08 1.9288405e-07 2.8368651e-08 -410.3391 0 417300 -410.3391 -410.3391 -3.9146567e-09 1.9182976e-09 -8.8666859e-09 -4.7955819e-09 -410.3391 0 417383 -410.3391 -410.3391 1.2210915e-08 8.0077141e-09 4.287552e-09 2.433748e-08 -410.3391 0 Loop time of 0.841044 on 1 procs for 944 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.338082025 -410.339101203 -410.339101203 Force two-norm initial, final = 0.431173 2.55626e-11 Force max component initial, final = 0.394064 2.08285e-11 Final line search alpha, max atom move = 1 2.08285e-11 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71045 | 0.71045 | 0.71045 | 0.0 | 84.47 Neigh | 0.01734 | 0.01734 | 0.01734 | 0.0 | 2.06 Comm | 0.026657 | 0.026657 | 0.026657 | 0.0 | 3.17 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.02 Modify | 0.0010338 | 0.0010338 | 0.0010338 | 0.0 | 0.12 Other | | 0.08537 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 417383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417383 -410.35419 -410.35419 -50.558644 66.619501 -25.776495 -192.51894 -410.35419 0 417400 -410.35435 -410.35435 21.091693 10.919911 35.157842 17.197328 -410.35435 0 417500 -410.35437 -410.35437 0.25685683 0.7678464 0.26051228 -0.2577882 -410.35437 0 417600 -410.35437 -410.35437 0.62574208 1.3141842 0.34623782 0.2168042 -410.35437 0 417700 -410.35437 -410.35437 -0.013953479 -0.10782341 0.086431956 -0.020468982 -410.35437 0 417708 -410.35437 -410.35437 0.11542411 0.17376998 0.056731821 0.11577052 -410.35437 0 Loop time of 0.295616 on 1 procs for 325 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.354186471 -410.354373864 -410.354373864 Force two-norm initial, final = 0.182756 0.000199697 Force max component initial, final = 0.164722 0.000148661 Final line search alpha, max atom move = 1 0.000148661 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24452 | 0.24452 | 0.24452 | 0.0 | 82.72 Neigh | 0.01183 | 0.01183 | 0.01183 | 0.0 | 4.00 Comm | 0.0095968 | 0.0095968 | 0.0095968 | 0.0 | 3.25 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.03 Modify | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.11 Other | | 0.02925 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 417708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417708 -410.34435 -410.34435 25.060757 -23.446214 -15.347932 113.97642 -410.34435 0 417800 -410.34447 -410.34447 3.6655034 8.0853758 -0.065905258 2.9770397 -410.34447 0 417900 -410.34447 -410.34447 2.5386496 5.357547 1.5638685 0.69453319 -410.34447 0 418000 -410.34447 -410.34447 0.50473592 0.30722761 0.11217572 1.0948044 -410.34447 0 418100 -410.34447 -410.34447 0.24135936 0.51281054 0.26794621 -0.056678671 -410.34447 0 418200 -410.34447 -410.34447 0.43113139 0.58019473 0.49848807 0.21471136 -410.34447 0 418300 -410.34447 -410.34447 0.19418873 0.073052772 0.3116007 0.19791273 -410.34447 0 418400 -410.34447 -410.34447 0.014104961 0.0094601482 0.010949415 0.021905321 -410.34447 0 418500 -410.34447 -410.34447 1.1672215e-06 -3.4054251e-06 2.9316108e-05 -2.2409019e-05 -410.34447 0 418525 -410.34447 -410.34447 -1.6317237e-05 -2.4584691e-05 -4.0579607e-05 1.6212587e-05 -410.34447 0 Loop time of 0.687355 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 = -410.344346017 -410.344471127 -410.344471127 Force two-norm initial, final = 0.110775 6.43334e-08 Force max component initial, final = 0.0975156 3.47199e-08 Final line search alpha, max atom move = 1 3.47199e-08 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58671 | 0.58671 | 0.58671 | 0.0 | 85.36 Neigh | 0.0097613 | 0.0097613 | 0.0097613 | 0.0 | 1.42 Comm | 0.021615 | 0.021615 | 0.021615 | 0.0 | 3.14 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 0.11 Other | | 0.06834 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 418525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418525 -410.31003 -410.31003 96.507268 -114.3346 -1.9066369 405.76304 -410.31003 0 418600 -410.31091 -410.31091 -6.722818 -3.0629134 -0.9676231 -16.137917 -410.31091 0 418700 -410.31092 -410.31092 -0.94481628 -2.767344 0.96536991 -1.0324747 -410.31092 0 418800 -410.31092 -410.31092 -0.67213297 -1.7949393 0.59018515 -0.81164474 -410.31092 0 418900 -410.31092 -410.31092 -0.86902504 -0.91167183 -0.82562213 -0.86978116 -410.31092 0 419000 -410.31092 -410.31092 -0.0021634827 0.058067885 -0.098809983 0.034251649 -410.31092 0 419100 -410.31092 -410.31092 -0.00072556088 0.0078530587 0.0065348554 -0.016564597 -410.31092 0 419200 -410.31092 -410.31092 0.0019442006 0.00082978521 0.00038126697 0.0046215496 -410.31092 0 419300 -410.31092 -410.31092 3.6226945e-06 3.8990205e-06 3.645884e-06 3.3231789e-06 -410.31092 0 419379 -410.31092 -410.31092 -1.3597971e-09 1.2610987e-08 -2.6022404e-09 -1.4088138e-08 -410.31092 0 Loop time of 0.75077 on 1 procs for 854 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.310030891 -410.310924535 -410.310924535 Force two-norm initial, final = 0.381163 1.89045e-11 Force max component initial, final = 0.347169 1.20522e-11 Final line search alpha, max atom move = 1 1.20522e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62842 | 0.62842 | 0.62842 | 0.0 | 83.70 Neigh | 0.023036 | 0.023036 | 0.023036 | 0.0 | 3.07 Comm | 0.023969 | 0.023969 | 0.023969 | 0.0 | 3.19 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.00080633 | 0.00080633 | 0.00080633 | 0.0 | 0.11 Other | | 0.07436 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 419379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419379 -410.25625 -410.25625 151.85493 -193.23143 14.517812 634.27839 -410.25625 0 419400 -410.25809 -410.25809 -42.647704 -84.318442 -14.578626 -29.046046 -410.25809 0 419500 -410.25828 -410.25828 -0.62822367 -2.12382 -1.2137265 1.4528755 -410.25828 0 419600 -410.25828 -410.25828 -0.11999451 -0.48368541 -0.054400385 0.17810227 -410.25828 0 419700 -410.25828 -410.25828 0.58361866 0.22023296 0.97649976 0.55412325 -410.25828 0 419800 -410.25828 -410.25828 -0.0039198206 -0.0031383914 -0.0011928658 -0.0074282046 -410.25828 0 419900 -410.25828 -410.25828 1.1675313e-06 3.232544e-07 9.8857921e-06 -6.7064525e-06 -410.25828 0 419983 -410.25828 -410.25828 3.0067714e-07 3.7217172e-07 3.7656815e-07 1.5329154e-07 -410.25828 0 Loop time of 0.549586 on 1 procs for 604 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 = -410.256246527 -410.25827822 -410.25827822 Force two-norm initial, final = 0.597833 4.75188e-10 Force max component initial, final = 0.542727 3.22242e-10 Final line search alpha, max atom move = 1 3.22242e-10 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44458 | 0.44458 | 0.44458 | 0.0 | 80.89 Neigh | 0.033272 | 0.033272 | 0.033272 | 0.0 | 6.05 Comm | 0.018126 | 0.018126 | 0.018126 | 0.0 | 3.30 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 0.11 Other | | 0.05291 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 419983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419983 -410.18964 -410.18964 189.31297 -246.16896 33.220929 780.88694 -410.18964 0 420000 -410.1923 -410.1923 -12.170082 -16.349314 64.622033 -84.782965 -410.1923 0 420100 -410.19263 -410.19263 -0.61873787 0.086230858 1.3823476 -3.324792 -410.19263 0 420200 -410.19264 -410.19264 -0.63896445 -0.68846936 -0.50072162 -0.72770236 -410.19264 0 420300 -410.19264 -410.19264 -0.35291981 -0.49026866 0.25454811 -0.82303888 -410.19264 0 420400 -410.19264 -410.19264 0.00042420983 -0.0063070959 0.0068645219 0.00071520341 -410.19264 0 420500 -410.19264 -410.19264 0.00010553784 0.0032046239 0.00071286064 -0.003600871 -410.19264 0 420594 -410.19264 -410.19264 0.00018205692 0.00013057866 0.0002133753 0.0002022168 -410.19264 0 Loop time of 0.571887 on 1 procs for 611 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.189644862 -410.192635752 -410.192635752 Force two-norm initial, final = 0.738529 2.76517e-07 Force max component initial, final = 0.668254 1.82617e-07 Final line search alpha, max atom move = 1 1.82617e-07 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47254 | 0.47254 | 0.47254 | 0.0 | 82.63 Neigh | 0.022795 | 0.022795 | 0.022795 | 0.0 | 3.99 Comm | 0.01841 | 0.01841 | 0.01841 | 0.0 | 3.22 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.02 Modify | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.12 Other | | 0.05736 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 420594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420594 -410.11695 -410.11695 215.86901 -262.43153 50.627676 859.41089 -410.11695 0 420600 -410.11957 -410.11957 33.84132 148.87818 -8.5019443 -38.852272 -410.11957 0 420700 -410.12044 -410.12044 2.4993721 18.26778 -14.905596 4.1359317 -410.12044 0 420800 -410.12047 -410.12047 -0.04989639 0.060889783 -0.10919465 -0.10138431 -410.12047 0 420900 -410.12047 -410.12047 0.037211065 0.009653689 0.01937663 0.082602877 -410.12047 0 421000 -410.12047 -410.12047 0.00530726 0.0071245912 0.0051570928 0.0036400959 -410.12047 0 421100 -410.12047 -410.12047 4.1914499e-06 9.795794e-06 2.7604253e-06 1.8130335e-08 -410.12047 0 421200 -410.12047 -410.12047 -6.7233064e-09 8.431393e-08 -1.3105299e-07 2.6569137e-08 -410.12047 0 421248 -410.12047 -410.12047 5.1389908e-09 -3.365698e-09 1.5422051e-08 3.3606197e-09 -410.12047 0 Loop time of 0.603575 on 1 procs for 654 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.116948896 -410.120467009 -410.120467009 Force two-norm initial, final = 0.810938 1.80776e-11 Force max component initial, final = 0.73556 1.32011e-11 Final line search alpha, max atom move = 1 1.32011e-11 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48481 | 0.48481 | 0.48481 | 0.0 | 80.32 Neigh | 0.039859 | 0.039859 | 0.039859 | 0.0 | 6.60 Comm | 0.020012 | 0.020012 | 0.020012 | 0.0 | 3.32 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00068736 | 0.00068736 | 0.00068736 | 0.0 | 0.11 Other | | 0.05808 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 421248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421248 -410.04432 -410.04432 236.26117 -241.34946 62.560286 887.5727 -410.04432 0 421300 -410.04779 -410.04779 44.475809 44.53401 44.012235 44.881182 -410.04779 0 421400 -410.04792 -410.04792 -1.4977675 -0.50377984 -2.5069797 -1.4825431 -410.04792 0 421500 -410.04792 -410.04792 0.90050054 1.5825413 0.86575754 0.25320282 -410.04792 0 421600 -410.04792 -410.04792 0.10029875 -0.15145565 -0.43371514 0.88606706 -410.04792 0 421700 -410.04792 -410.04792 0.037630509 0.23898042 -0.0096768562 -0.11641204 -410.04792 0 421800 -410.04792 -410.04792 0.014062164 0.010564461 -0.0054726769 0.037094707 -410.04792 0 421900 -410.04792 -410.04792 0.043493962 0.0075661819 0.12087408 0.0020416255 -410.04792 0 422000 -410.04792 -410.04792 -0.0088086094 -0.00826922 -0.010126373 -0.0080302349 -410.04792 0 422100 -410.04792 -410.04792 3.3217873e-07 -2.6431765e-07 -5.6730193e-07 1.8281558e-06 -410.04792 0 422158 -410.04792 -410.04792 -1.4593744e-07 -1.6119637e-07 -1.3467314e-07 -1.4194283e-07 -410.04792 0 Loop time of 0.783634 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 = -410.044319995 -410.047919217 -410.047919217 Force two-norm initial, final = 0.829665 2.21584e-10 Force max component initial, final = 0.759793 1.38047e-10 Final line search alpha, max atom move = 1 1.38047e-10 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64754 | 0.64754 | 0.64754 | 0.0 | 82.63 Neigh | 0.032284 | 0.032284 | 0.032284 | 0.0 | 4.12 Comm | 0.025687 | 0.025687 | 0.025687 | 0.0 | 3.28 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.02 Modify | 0.00092649 | 0.00092649 | 0.00092649 | 0.0 | 0.12 Other | | 0.07701 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 422158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422158 -409.97697 -409.97697 247.84253 -191.02846 66.720129 867.83591 -409.97697 0 422200 -409.98017 -409.98017 -7.6544763 -8.5054884 -13.125999 -1.3319415 -409.98017 0 422300 -409.98026 -409.98026 0.4697528 1.2541082 -0.48192912 0.63707933 -409.98026 0 422400 -409.98026 -409.98026 3.1650539 4.8392575 4.5149278 0.14097657 -409.98026 0 422500 -409.98026 -409.98026 0.81695054 0.98236785 0.28616782 1.182316 -409.98026 0 422600 -409.98026 -409.98026 -0.47189542 0.10352371 -0.90748384 -0.61172614 -409.98026 0 422700 -409.98026 -409.98026 -0.014390041 -0.041955706 0.020760827 -0.021975245 -409.98026 0 422800 -409.98026 -409.98026 -0.0072271043 0.00081008786 -0.0099447599 -0.012546641 -409.98026 0 422878 -409.98026 -409.98026 -8.1229927e-05 -0.00012590864 -0.00013792236 2.0141224e-05 -409.98026 0 Loop time of 0.620342 on 1 procs for 720 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.976973759 -409.980261198 -409.980261198 Force two-norm initial, final = 0.800526 2.14182e-07 Force max component initial, final = 0.743041 1.18111e-07 Final line search alpha, max atom move = 1 1.18111e-07 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5176 | 0.5176 | 0.5176 | 0.0 | 83.44 Neigh | 0.020307 | 0.020307 | 0.020307 | 0.0 | 3.27 Comm | 0.019901 | 0.019901 | 0.019901 | 0.0 | 3.21 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.03 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.12 Other | | 0.06165 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 422878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422878 -409.91864 -409.91864 247.53118 -120.55144 64.026765 799.11822 -409.91864 0 422900 -409.92112 -409.92112 -14.001255 -3.799819 -17.32639 -20.877557 -409.92112 0 423000 -409.92133 -409.92133 -2.3032657 -5.585638 -0.89514345 -0.42901555 -409.92133 0 423100 -409.92133 -409.92133 -0.15836563 -0.044929557 -0.45708442 0.026917079 -409.92133 0 423200 -409.92133 -409.92133 -0.14160154 -0.014519554 -0.1498959 -0.26038918 -409.92133 0 423300 -409.92133 -409.92133 -0.00093351873 0.0054210179 -0.0048647896 -0.0033567845 -409.92133 0 423400 -409.92133 -409.92133 -0.00090929951 -0.0011180521 -0.00092161368 -0.00068823274 -409.92133 0 423500 -409.92133 -409.92133 -1.0291531e-06 -6.2551867e-07 -1.3772378e-06 -1.0847027e-06 -409.92133 0 423569 -409.92133 -409.92133 3.1469846e-07 6.423432e-07 -1.7824448e-08 3.1957663e-07 -409.92133 0 Loop time of 0.625865 on 1 procs for 691 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 = -409.91864113 -409.921326751 -409.921326751 Force two-norm initial, final = 0.727175 6.15957e-10 Force max component initial, final = 0.684349 5.50271e-10 Final line search alpha, max atom move = 1 5.50271e-10 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51169 | 0.51169 | 0.51169 | 0.0 | 81.76 Neigh | 0.030462 | 0.030462 | 0.030462 | 0.0 | 4.87 Comm | 0.020715 | 0.020715 | 0.020715 | 0.0 | 3.31 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00070357 | 0.00070357 | 0.00070357 | 0.0 | 0.11 Other | | 0.06216 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 423569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423569 -409.87135 -409.87135 228.12209 -56.175776 55.218477 685.32357 -409.87135 0 423600 -409.87316 -409.87316 6.2257904 14.504981 -2.6216481 6.7940383 -409.87316 0 423700 -409.87328 -409.87328 -0.45628318 -1.8184841 6.5023891 -6.0527546 -409.87328 0 423800 -409.87328 -409.87328 0.012296082 0.28649939 0.66458405 -0.91419519 -409.87328 0 423900 -409.87328 -409.87328 -0.073815951 -0.10048388 0.025984377 -0.14694834 -409.87328 0 424000 -409.87328 -409.87328 -0.060177888 -0.059509365 -0.048326716 -0.072697581 -409.87328 0 424100 -409.87328 -409.87328 -9.4228659e-05 -0.00099699808 0.0011316333 -0.00041732125 -409.87328 0 424200 -409.87328 -409.87328 9.6757041e-06 3.4221765e-05 5.6344878e-05 -6.153953e-05 -409.87328 0 424300 -409.87328 -409.87328 -5.1539572e-08 -8.2256329e-08 -8.015323e-08 7.7908435e-09 -409.87328 0 424353 -409.87328 -409.87328 5.987341e-10 -8.8721172e-09 -4.5854776e-09 1.5253797e-08 -409.87328 0 Loop time of 0.69563 on 1 procs for 784 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.871353077 -409.873279126 -409.873279126 Force two-norm initial, final = 0.617919 2.40296e-11 Force max component initial, final = 0.587023 1.30649e-11 Final line search alpha, max atom move = 1 1.30649e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57896 | 0.57896 | 0.57896 | 0.0 | 83.23 Neigh | 0.021948 | 0.021948 | 0.021948 | 0.0 | 3.16 Comm | 0.022473 | 0.022473 | 0.022473 | 0.0 | 3.23 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.03 Modify | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.11 Other | | 0.07128 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 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 : 424353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424353 -409.83574 -409.83574 184.02241 -26.957106 39.894336 539.12999 -409.83574 0 424400 -409.83686 -409.83686 -27.236843 -52.898014 -23.111235 -5.7012802 -409.83686 0 424500 -409.8369 -409.8369 1.6169399 3.385385 3.0457529 -1.5803183 -409.8369 0 424600 -409.8369 -409.8369 0.10000156 0.09287424 0.11432327 0.09280717 -409.8369 0 424700 -409.8369 -409.8369 0.0020770304 0.0023881976 0.0024290307 0.001413863 -409.8369 0 424800 -409.8369 -409.8369 9.8538379e-08 3.5821286e-07 7.1525757e-07 -7.778553e-07 -409.8369 0 424890 -409.8369 -409.8369 4.0638071e-09 6.0673435e-09 3.2024813e-09 2.9215964e-09 -409.8369 0 Loop time of 0.481439 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 = -409.835736994 -409.836898356 -409.836898356 Force two-norm initial, final = 0.483831 7.08185e-12 Force max component initial, final = 0.461891 5.19913e-12 Final line search alpha, max atom move = 1 5.19913e-12 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40254 | 0.40254 | 0.40254 | 0.0 | 83.61 Neigh | 0.013089 | 0.013089 | 0.013089 | 0.0 | 2.72 Comm | 0.015442 | 0.015442 | 0.015442 | 0.0 | 3.21 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.0005703 | 0.0005703 | 0.0005703 | 0.0 | 0.12 Other | | 0.04969 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 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 : 424890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424890 -409.81193 -409.81193 125.25462 -26.187356 23.150641 378.80058 -409.81193 0 424900 -409.81236 -409.81236 30.577381 -33.586745 162.04984 -36.730957 -409.81236 0 425000 -409.81247 -409.81247 -0.4497249 -0.54384873 -0.35475035 -0.45057562 -409.81247 0 425100 -409.81247 -409.81247 -0.65455531 -1.3242361 -0.22004673 -0.41938304 -409.81247 0 425200 -409.81247 -409.81247 -0.14765568 -0.20201008 -0.12900496 -0.11195202 -409.81247 0 425300 -409.81247 -409.81247 -0.0046183845 0.019261401 -0.051347881 0.018231326 -409.81247 0 425400 -409.81247 -409.81247 0.0028003066 0.0046197155 0.018219343 -0.014438139 -409.81247 0 425500 -409.81247 -409.81247 0.0019932577 0.0028520287 0.0012380726 0.001889672 -409.81247 0 425600 -409.81247 -409.81247 1.1221194e-06 -2.9318491e-06 -7.7925934e-05 8.4224142e-05 -409.81247 0 425700 -409.81247 -409.81247 1.9347406e-08 1.8281997e-08 -3.9147982e-09 4.367502e-08 -409.81247 0 425741 -409.81247 -409.81247 2.3969074e-08 5.2380577e-08 2.4724104e-08 -5.19746e-09 -409.81247 0 Loop time of 0.738785 on 1 procs for 851 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.811931358 -409.812474307 -409.812474307 Force two-norm initial, final = 0.338609 5.22336e-11 Force max component initial, final = 0.324584 4.48897e-11 Final line search alpha, max atom move = 1 4.48897e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62409 | 0.62409 | 0.62409 | 0.0 | 84.48 Neigh | 0.014446 | 0.014446 | 0.014446 | 0.0 | 1.96 Comm | 0.023299 | 0.023299 | 0.023299 | 0.0 | 3.15 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.03 Modify | 0.00085688 | 0.00085688 | 0.00085688 | 0.0 | 0.12 Other | | 0.07591 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 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 : 425741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425741 -409.80042 -409.80042 73.364009 -11.153075 11.602359 219.64274 -409.80042 0 425800 -409.80057 -409.80057 1.0413323 1.1224726 4.7207456 -2.7192213 -409.80057 0 425900 -409.80058 -409.80058 -0.074601995 -0.27086149 -0.02610451 0.073160017 -409.80058 0 426000 -409.80058 -409.80058 0.016945903 -0.14023272 0.28338234 -0.092311909 -409.80058 0 426100 -409.80058 -409.80058 0.2236826 -0.002522969 0.37709404 0.29647674 -409.80058 0 426200 -409.80058 -409.80058 3.7109595e-05 0.00072451695 -0.00080435668 0.00019116851 -409.80058 0 426300 -409.80058 -409.80058 1.8718408e-06 2.4781933e-06 1.7513298e-06 1.3859994e-06 -409.80058 0 426380 -409.80058 -409.80058 3.3125327e-07 3.5830535e-07 3.0679759e-07 3.2865688e-07 -409.80058 0 Loop time of 0.539868 on 1 procs for 639 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.800420164 -409.800578992 -409.800578992 Force two-norm initial, final = 0.194356 5.26949e-10 Force max component initial, final = 0.188227 3.07081e-10 Final line search alpha, max atom move = 1 3.07081e-10 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45239 | 0.45239 | 0.45239 | 0.0 | 83.80 Neigh | 0.015596 | 0.015596 | 0.015596 | 0.0 | 2.89 Comm | 0.0172 | 0.0172 | 0.0172 | 0.0 | 3.19 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00062466 | 0.00062466 | 0.00062466 | 0.0 | 0.12 Other | | 0.05394 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 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 : 426380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426380 -409.80168 -409.80168 33.192314 30.48056 4.603904 64.492478 -409.80168 0 426400 -409.80169 -409.80169 -3.3132907 -3.4063631 -2.6952463 -3.8382628 -409.80169 0 426500 -409.8017 -409.8017 -0.65503151 -0.74399491 -0.88461723 -0.33648241 -409.8017 0 426600 -409.8017 -409.8017 -0.0567951 -0.22100035 0.02712935 0.023485696 -409.8017 0 426700 -409.8017 -409.8017 -0.084518561 -0.6018417 0.18754751 0.16073851 -409.8017 0 426800 -409.8017 -409.8017 -0.0022354269 -0.019608369 -0.053270951 0.066173039 -409.8017 0 426900 -409.8017 -409.8017 -1.6875573e-05 0.0020063956 0.00050079834 -0.0025578207 -409.8017 0 427000 -409.8017 -409.8017 -5.7115207e-06 -0.00011697 7.8188761e-05 2.1646676e-05 -409.8017 0 427100 -409.8017 -409.8017 -2.5003324e-07 4.9870979e-07 -2.0834189e-08 -1.2279753e-06 -409.8017 0 427118 -409.8017 -409.8017 1.9334866e-07 3.5310173e-07 1.5898955e-07 6.795469e-08 -409.8017 0 Loop time of 0.623287 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 = -409.801681437 -409.801696101 -409.801696101 Force two-norm initial, final = 0.0626894 3.39232e-10 Force max component initial, final = 0.0552716 3.0262e-10 Final line search alpha, max atom move = 1 3.0262e-10 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53325 | 0.53325 | 0.53325 | 0.0 | 85.55 Neigh | 0.005528 | 0.005528 | 0.005528 | 0.0 | 0.89 Comm | 0.01936 | 0.01936 | 0.01936 | 0.0 | 3.11 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.03 Modify | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.12 Other | | 0.0642 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 427118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427118 -409.81534 -409.81534 -13.825047 59.797108 -3.3870262 -97.885223 -409.81534 0 427200 -409.81545 -409.81545 -3.0078443 -4.858783 0.22429713 -4.3890469 -409.81545 0 427300 -409.81545 -409.81545 -1.3179613 -0.90224331 -0.67309657 -2.3785439 -409.81545 0 427400 -409.81545 -409.81545 -0.099478779 -0.48947875 -0.29292559 0.483968 -409.81545 0 427500 -409.81545 -409.81545 0.00010001053 0.00091463443 0.0013249201 -0.0019395229 -409.81545 0 427600 -409.81545 -409.81545 -4.7529448e-06 4.6359572e-06 -3.572106e-05 1.6826268e-05 -409.81545 0 427700 -409.81545 -409.81545 -1.5853728e-06 -2.2652416e-06 -1.130845e-06 -1.3600318e-06 -409.81545 0 427800 -409.81545 -409.81545 3.3549932e-09 1.4637266e-08 1.0131516e-09 -5.5854381e-09 -409.81545 0 427809 -409.81545 -409.81545 -1.7051433e-08 -1.8933277e-08 -1.1347703e-08 -2.087332e-08 -409.81545 0 Loop time of 0.585467 on 1 procs for 691 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.815344164 -409.815448158 -409.815448158 Force two-norm initial, final = 0.108489 2.99199e-11 Force max component initial, final = 0.083892 1.78898e-11 Final line search alpha, max atom move = 1 1.78898e-11 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49542 | 0.49542 | 0.49542 | 0.0 | 84.62 Neigh | 0.010672 | 0.010672 | 0.010672 | 0.0 | 1.82 Comm | 0.018379 | 0.018379 | 0.018379 | 0.0 | 3.14 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.03 Modify | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 0.12 Other | | 0.06015 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 427809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427809 -409.84042 -409.84042 -80.45463 51.751266 -16.908883 -276.20627 -409.84042 0 427900 -409.84088 -409.84088 -0.13263516 -1.2446149 -2.0833475 2.9300569 -409.84088 0 428000 -409.84088 -409.84088 0.022131623 0.29247667 -0.13528904 -0.090792763 -409.84088 0 428100 -409.84088 -409.84088 -0.040591097 -0.016986336 -0.063062729 -0.041724228 -409.84088 0 428200 -409.84088 -409.84088 -0.00014137305 -0.00073451395 0.00055627773 -0.00024588292 -409.84088 0 428300 -409.84088 -409.84088 1.7768258e-09 3.1092666e-08 5.5545369e-09 -3.1316726e-08 -409.84088 0 428344 -409.84088 -409.84088 9.0898862e-09 -2.5980589e-09 5.8154666e-09 2.4052251e-08 -409.84088 0 Loop time of 0.47327 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 = -409.840423715 -409.840882287 -409.840882287 Force two-norm initial, final = 0.25738 2.29091e-11 Force max component initial, final = 0.236716 2.06141e-11 Final line search alpha, max atom move = 1 2.06141e-11 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38742 | 0.38742 | 0.38742 | 0.0 | 81.86 Neigh | 0.022545 | 0.022545 | 0.022545 | 0.0 | 4.76 Comm | 0.015647 | 0.015647 | 0.015647 | 0.0 | 3.31 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.12 Other | | 0.047 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 428344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428344 -409.87643 -409.87643 -152.45292 37.831991 -34.124778 -461.06597 -409.87643 0 428400 -409.87749 -409.87749 8.5367953 28.519975 9.6749999 -12.58459 -409.87749 0 428500 -409.87751 -409.87751 -0.80204662 -0.29362952 -1.9558395 -0.15667081 -409.87751 0 428600 -409.87751 -409.87751 -0.16789031 -0.36972428 -0.20612615 0.072179488 -409.87751 0 428700 -409.87751 -409.87751 -0.026333408 -0.68956334 -0.54255261 1.1531157 -409.87751 0 428747 -409.87751 -409.87751 0.02040768 0.034201316 0.014996162 0.012025561 -409.87751 0 Loop time of 0.355596 on 1 procs for 403 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.876426737 -409.877512985 -409.877512985 Force two-norm initial, final = 0.419048 5.01477e-05 Force max component initial, final = 0.395114 2.93037e-05 Final line search alpha, max atom move = 1 2.93037e-05 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28968 | 0.28968 | 0.28968 | 0.0 | 81.46 Neigh | 0.01845 | 0.01845 | 0.01845 | 0.0 | 5.19 Comm | 0.011925 | 0.011925 | 0.011925 | 0.0 | 3.35 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 0.12 Other | | 0.03503 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 428747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428747 -409.92353 -409.92353 -206.75919 56.561491 -47.71362 -629.12543 -409.92353 0 428800 -409.92538 -409.92538 7.6837167 9.2372133 -0.14982603 13.963763 -409.92538 0 428900 -409.92542 -409.92542 4.7695911 8.6669665 6.315369 -0.67356228 -409.92542 0 429000 -409.92542 -409.92542 2.1177014 3.1104567 -0.25327471 3.4959223 -409.92542 0 429100 -409.92542 -409.92542 1.2763815 -4.4260782 3.1278246 5.1273982 -409.92542 0 429200 -409.92542 -409.92542 0.0050118161 0.076612695 -0.018587879 -0.042989368 -409.92542 0 429300 -409.92542 -409.92542 -0.0055721603 -0.00059828441 -0.00929734 -0.0068208564 -409.92542 0 429400 -409.92542 -409.92542 -0.0002328502 -0.00025431242 -0.00042334821 -2.0889976e-05 -409.92542 0 429421 -409.92542 -409.92542 3.0442673e-06 -0.00016881173 0.00022719481 -4.9250276e-05 -409.92542 0 Loop time of 0.588054 on 1 procs for 674 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.923532952 -409.925421134 -409.925421134 Force two-norm initial, final = 0.568945 2.65706e-07 Force max component initial, final = 0.539056 1.94629e-07 Final line search alpha, max atom move = 1 1.94629e-07 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4876 | 0.4876 | 0.4876 | 0.0 | 82.92 Neigh | 0.021281 | 0.021281 | 0.021281 | 0.0 | 3.62 Comm | 0.019434 | 0.019434 | 0.019434 | 0.0 | 3.30 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.12 Other | | 0.05893 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 429421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429421 -409.98144 -409.98144 -235.59721 105.49753 -54.121784 -758.16739 -409.98144 0 429500 -409.98409 -409.98409 -2.3336491 0.083824323 -3.8132224 -3.2715493 -409.98409 0 429600 -409.98412 -409.98412 1.434018 4.3001623 -1.4658911 1.4677829 -409.98412 0 429700 -409.98412 -409.98412 0.020055185 0.01713089 0.037030084 0.0060045825 -409.98412 0 429708 -409.98412 -409.98412 0.01764975 -0.0050826021 0.0026130883 0.055418763 -409.98412 0 Loop time of 0.272591 on 1 procs for 287 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.98144125 -409.984124341 -409.984124341 Force two-norm initial, final = 0.68746 7.26552e-05 Force max component initial, final = 0.649497 4.74808e-05 Final line search alpha, max atom move = 1 4.74808e-05 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20969 | 0.20969 | 0.20969 | 0.0 | 76.92 Neigh | 0.026889 | 0.026889 | 0.026889 | 0.0 | 9.86 Comm | 0.0096536 | 0.0096536 | 0.0096536 | 0.0 | 3.54 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 0.11 Other | | 0.02602 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 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 : 429708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429708 -410.04833 -410.04833 -245.21197 156.83559 -55.307913 -837.16359 -410.04833 0 429800 -410.05161 -410.05161 -6.5968151 -0.10506874 6.8348129 -26.52019 -410.05161 0 429900 -410.05163 -410.05163 0.1642148 -0.63702468 1.1357703 -0.0061011777 -410.05163 0 430000 -410.05163 -410.05163 -0.18380554 -0.092768854 0.086533989 -0.54518176 -410.05163 0 430100 -410.05163 -410.05163 -0.016451043 -0.015703512 -0.016531252 -0.017118366 -410.05163 0 430200 -410.05163 -410.05163 -8.0521491e-05 -7.4265514e-05 0.00020524497 -0.00037254393 -410.05163 0 430300 -410.05163 -410.05163 -0.00031717946 -0.0003237271 -0.00019330327 -0.000434508 -410.05163 0 430400 -410.05163 -410.05163 -4.2449515e-06 -2.2264251e-06 -1.2901283e-06 -9.2183012e-06 -410.05163 0 430500 -410.05163 -410.05163 4.9661357e-09 5.4990955e-09 8.3056268e-09 1.0936848e-09 -410.05163 0 Loop time of 0.672234 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 = -410.048328903 -410.051627318 -410.051627318 Force two-norm initial, final = 0.764157 1.493e-11 Force max component initial, final = 0.717013 7.11208e-12 Final line search alpha, max atom move = 1 7.11208e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55315 | 0.55315 | 0.55315 | 0.0 | 82.29 Neigh | 0.028846 | 0.028846 | 0.028846 | 0.0 | 4.29 Comm | 0.022039 | 0.022039 | 0.022039 | 0.0 | 3.28 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00081491 | 0.00081491 | 0.00081491 | 0.0 | 0.12 Other | | 0.06722 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 430500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430500 -410.12059 -410.12059 -240.76273 194.66463 -51.9163 -865.03653 -410.12059 0 430600 -410.12416 -410.12416 -3.530863 -6.2470546 0.18977151 -4.5353058 -410.12416 0 430700 -410.12418 -410.12418 3.7251223 7.5855688 4.7451743 -1.1553763 -410.12418 0 430800 -410.12418 -410.12418 1.6747396 -0.50733526 1.8751676 3.6563864 -410.12418 0 430900 -410.12419 -410.12419 0.0063840204 0.66874818 0.020990478 -0.6705866 -410.12419 0 431000 -410.12419 -410.12419 -0.0012106703 3.545323e-05 -0.0020350835 -0.0016323806 -410.12419 0 431067 -410.12419 -410.12419 -0.00066241133 0.0006748491 -0.0025476682 -0.00011441489 -410.12419 0 Loop time of 0.500712 on 1 procs for 567 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.120587397 -410.124185918 -410.124185918 Force two-norm initial, final = 0.795339 2.30758e-06 Force max component initial, final = 0.740719 2.18112e-06 Final line search alpha, max atom move = 1 2.18112e-06 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39715 | 0.39715 | 0.39715 | 0.0 | 79.32 Neigh | 0.037636 | 0.037636 | 0.037636 | 0.0 | 7.52 Comm | 0.017085 | 0.017085 | 0.017085 | 0.0 | 3.41 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.11 Other | | 0.04818 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 431067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431067 -410.19307 -410.19307 -224.67355 214.1242 -45.015554 -843.1293 -410.19307 0 431100 -410.19639 -410.19639 -7.5112766 -1.1091614 -7.1813068 -14.243362 -410.19639 0 431200 -410.19655 -410.19655 2.1261651 -2.1088396 -4.6782761 13.165611 -410.19655 0 431300 -410.19655 -410.19655 -1.5847389 -3.1172565 3.5848332 -5.2217933 -410.19655 0 431400 -410.19655 -410.19655 -0.67804618 -0.25795104 -2.5911887 0.81500124 -410.19655 0 431500 -410.19655 -410.19655 -0.10957576 -0.14883755 -0.26283544 0.082945693 -410.19655 0 431600 -410.19655 -410.19655 -2.3095593e-05 0.00024757685 -0.0005330863 0.00021622267 -410.19655 0 431700 -410.19655 -410.19655 2.5799956e-06 2.6708614e-06 3.8220627e-06 1.2470626e-06 -410.19655 0 431799 -410.19655 -410.19655 1.6559897e-09 8.7806063e-09 -3.8110849e-09 -1.552451e-12 -410.19655 0 Loop time of 0.674191 on 1 procs for 732 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.193069999 -410.196553604 -410.196553604 Force two-norm initial, final = 0.779892 2.07014e-11 Force max component initial, final = 0.721806 7.51379e-12 Final line search alpha, max atom move = 1 7.51379e-12 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54326 | 0.54326 | 0.54326 | 0.0 | 80.58 Neigh | 0.039646 | 0.039646 | 0.039646 | 0.0 | 5.88 Comm | 0.022627 | 0.022627 | 0.022627 | 0.0 | 3.36 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00078344 | 0.00078344 | 0.00078344 | 0.0 | 0.12 Other | | 0.06775 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 431799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431799 -410.2595 -410.2595 -199.1025 206.20351 -37.444627 -766.06638 -410.2595 0 431800 -410.25966 -410.25966 238.6813 339.32142 242.57944 134.14305 -410.25966 0 431900 -410.26238 -410.26238 -7.4016581 -6.9387445 -18.400185 3.1339555 -410.26238 0 432000 -410.26239 -410.26239 1.1642324 -1.0281931 1.0447377 3.4761524 -410.26239 0 432100 -410.26239 -410.26239 1.8888107 1.4484386 3.5354594 0.68253408 -410.26239 0 432200 -410.26239 -410.26239 0.011634562 0.0075840843 0.083073666 -0.055754066 -410.26239 0 432300 -410.26239 -410.26239 0.0038089719 0.0030396382 0.0019229262 0.0064643513 -410.26239 0 432400 -410.26239 -410.26239 0.0020696042 0.0022805293 0.0016396097 0.0022886737 -410.26239 0 432500 -410.26239 -410.26239 2.0800476e-06 8.8316475e-06 -2.8599772e-06 2.6847246e-07 -410.26239 0 432600 -410.26239 -410.26239 3.2100999e-08 2.2619632e-08 3.3749078e-08 3.9934288e-08 -410.26239 0 432652 -410.26239 -410.26239 1.9502525e-08 3.7329368e-08 1.3152137e-08 8.0260711e-09 -410.26239 0 Loop time of 0.707605 on 1 procs for 853 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.259498226 -410.262390851 -410.262390851 Force two-norm initial, final = 0.710512 3.49413e-11 Force max component initial, final = 0.655704 3.19381e-11 Final line search alpha, max atom move = 1 3.19381e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58671 | 0.58671 | 0.58671 | 0.0 | 82.92 Neigh | 0.026365 | 0.026365 | 0.026365 | 0.0 | 3.73 Comm | 0.023053 | 0.023053 | 0.023053 | 0.0 | 3.26 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.03 Modify | 0.00086498 | 0.00086498 | 0.00086498 | 0.0 | 0.12 Other | | 0.07041 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 432652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432652 -410.31295 -410.31295 -162.09069 165.52666 -31.956967 -619.84176 -410.31295 0 432700 -410.31476 -410.31476 -0.30820878 3.6111044 -0.46483757 -4.0708931 -410.31476 0 432800 -410.31483 -410.31483 3.0122496 1.332225 3.8250496 3.8794742 -410.31483 0 432900 -410.31483 -410.31483 -0.24883222 0.65500731 -0.69816468 -0.70333928 -410.31483 0 433000 -410.31483 -410.31483 -0.15591944 -0.71359912 0.30546264 -0.059621855 -410.31483 0 433038 -410.31483 -410.31483 -0.051484433 -0.045372117 -0.054009918 -0.055071265 -410.31483 0 Loop time of 0.348299 on 1 procs for 386 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.312952156 -410.314829899 -410.314829899 Force two-norm initial, final = 0.574001 9.3786e-05 Force max component initial, final = 0.530454 4.71379e-05 Final line search alpha, max atom move = 1 4.71379e-05 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27955 | 0.27955 | 0.27955 | 0.0 | 80.26 Neigh | 0.021801 | 0.021801 | 0.021801 | 0.0 | 6.26 Comm | 0.011742 | 0.011742 | 0.011742 | 0.0 | 3.37 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00038242 | 0.00038242 | 0.00038242 | 0.0 | 0.11 Other | | 0.03474 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 433038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433038 -410.34675 -410.34675 -109.65289 95.472225 -27.954526 -396.47636 -410.34675 0 433100 -410.34749 -410.34749 6.9949172 5.4816901 1.9864929 13.516569 -410.34749 0 433200 -410.34751 -410.34751 1.389707 0.026202524 0.7329787 3.4099397 -410.34751 0 433300 -410.34751 -410.34751 -0.34165865 0.13441676 -0.097992886 -1.0613998 -410.34751 0 433400 -410.34751 -410.34751 -1.8160553 -2.6535911 -2.810869 0.016294195 -410.34751 0 433500 -410.34751 -410.34751 0.0069188929 -0.0083724855 0.15181409 -0.12268492 -410.34751 0 433600 -410.34751 -410.34751 -0.0014753505 0.00052112334 -0.001905052 -0.003042123 -410.34751 0 433700 -410.34751 -410.34751 -4.8890792e-06 4.7424695e-07 -2.7794007e-05 1.2652522e-05 -410.34751 0 433800 -410.34751 -410.34751 -1.9582154e-06 -1.0405921e-06 -1.6714258e-06 -3.1626282e-06 -410.34751 0 433815 -410.34751 -410.34751 6.1135936e-08 6.2882192e-08 2.4220893e-08 9.6304722e-08 -410.34751 0 Loop time of 0.667442 on 1 procs for 777 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.34675391 -410.347510361 -410.347510361 Force two-norm initial, final = 0.364902 1.02227e-10 Force max component initial, final = 0.339254 8.24145e-11 Final line search alpha, max atom move = 1 8.24145e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55409 | 0.55409 | 0.55409 | 0.0 | 83.02 Neigh | 0.022703 | 0.022703 | 0.022703 | 0.0 | 3.40 Comm | 0.021798 | 0.021798 | 0.021798 | 0.0 | 3.27 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 0.12 Other | | 0.06788 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15637 ave 15637 max 15637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15637 Ave neighs/atom = 134.802 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 : 433815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433815 -410.35599 -410.35599 -40.6147 8.7163673 -20.571273 -109.98919 -410.35599 0 433900 -410.35607 -410.35607 2.9567848 2.9114938 5.9204234 0.038437067 -410.35607 0 434000 -410.35607 -410.35607 2.6959336 4.4859006 3.2763858 0.32551433 -410.35607 0 434100 -410.35608 -410.35608 0.42205418 0.81535838 0.99061728 -0.53981311 -410.35608 0 434200 -410.35608 -410.35608 0.34801595 0.54614456 0.23711717 0.26078612 -410.35608 0 434300 -410.35608 -410.35608 0.016738905 -0.12787607 0.10868911 0.069403673 -410.35608 0 434400 -410.35608 -410.35608 9.1772648e-05 8.3634837e-05 6.0989729e-05 0.00013069338 -410.35608 0 434500 -410.35608 -410.35608 1.6556603e-05 8.147994e-06 2.119314e-05 2.0328676e-05 -410.35608 0 434600 -410.35608 -410.35608 1.0725565e-08 1.1824452e-08 1.0797146e-08 9.5550961e-09 -410.35608 0 434671 -410.35608 -410.35608 -2.3079449e-09 -1.9971261e-09 -2.640272e-09 -2.2864364e-09 -410.35608 0 Loop time of 0.716287 on 1 procs for 856 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.355994711 -410.356075924 -410.356075924 Force two-norm initial, final = 0.101635 4.26107e-12 Force max component initial, final = 0.0941061 2.25895e-12 Final line search alpha, max atom move = 1 2.25895e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61369 | 0.61369 | 0.61369 | 0.0 | 85.68 Neigh | 0.0029511 | 0.0029511 | 0.0029511 | 0.0 | 0.41 Comm | 0.022592 | 0.022592 | 0.022592 | 0.0 | 3.15 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00085902 | 0.00085902 | 0.00085902 | 0.0 | 0.12 Other | | 0.07602 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 434671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434671 -410.33927 -410.33927 36.219197 -81.702624 -7.3515745 197.71179 -410.33927 0 434700 -410.33952 -410.33952 -18.583001 -16.485401 -15.217027 -24.046577 -410.33952 0 434800 -410.33953 -410.33953 3.0204049 4.8354521 3.683447 0.54231571 -410.33953 0 434900 -410.33953 -410.33953 0.0087506656 0.01722446 -0.0089180901 0.017945627 -410.33953 0 435000 -410.33953 -410.33953 -0.00010169188 -0.0032091175 0.00115113 0.0017529119 -410.33953 0 435100 -410.33953 -410.33953 1.2654852e-07 1.7470845e-06 -8.7395852e-08 -1.280043e-06 -410.33953 0 435175 -410.33953 -410.33953 -1.0931286e-08 -8.5848277e-09 -1.6842902e-08 -7.3661277e-09 -410.33953 0 Loop time of 0.421348 on 1 procs for 504 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.339267254 -410.339527818 -410.339527818 Force two-norm initial, final = 0.19482 2.2289e-11 Force max component initial, final = 0.169156 1.44105e-11 Final line search alpha, max atom move = 1 1.44105e-11 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35649 | 0.35649 | 0.35649 | 0.0 | 84.61 Neigh | 0.006192 | 0.006192 | 0.006192 | 0.0 | 1.47 Comm | 0.013666 | 0.013666 | 0.013666 | 0.0 | 3.24 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.02 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.12 Other | | 0.04439 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 435175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435175 -410.29936 -410.29936 105.78935 -164.76915 10.855138 471.28206 -410.29936 0 435200 -410.30044 -410.30044 18.98378 20.088052 21.73044 15.132847 -410.30044 0 435300 -410.30052 -410.30052 7.4630511 0.39390251 12.65307 9.3421804 -410.30052 0 435400 -410.30052 -410.30052 0.95369152 1.6318801 -1.231914 2.4611085 -410.30052 0 435500 -410.30052 -410.30052 0.22332844 0.27999985 0.092406554 0.29757891 -410.30052 0 435600 -410.30052 -410.30052 0.003591841 0.0034895562 0.0031153101 0.0041706565 -410.30052 0 435700 -410.30052 -410.30052 1.4614223e-07 1.8930931e-07 1.5535234e-06 -1.304406e-06 -410.30052 0 435800 -410.30052 -410.30052 -8.1144576e-09 -1.873287e-09 4.2326167e-09 -2.6702702e-08 -410.30052 0 435866 -410.30052 -410.30052 -1.3620025e-09 -3.2142998e-09 1.1588603e-09 -2.0305681e-09 -410.30052 0 Loop time of 0.583508 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 = -410.29935545 -410.300521737 -410.300521737 Force two-norm initial, final = 0.449882 5.67923e-12 Force max component initial, final = 0.403226 2.75086e-12 Final line search alpha, max atom move = 1 2.75086e-12 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48435 | 0.48435 | 0.48435 | 0.0 | 83.01 Neigh | 0.020367 | 0.020367 | 0.020367 | 0.0 | 3.49 Comm | 0.019253 | 0.019253 | 0.019253 | 0.0 | 3.30 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.03 Modify | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.12 Other | | 0.05868 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 435866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435866 -410.2421 -410.2421 157.86954 -228.88841 32.270811 670.22621 -410.2421 0 435900 -410.24425 -410.24425 -3.5742945 -10.448524 -3.039631 2.7652717 -410.24425 0 436000 -410.24435 -410.24435 -0.63640379 -4.3668013 -0.72631356 3.1839035 -410.24435 0 436100 -410.24435 -410.24435 -2.1660511 -2.0387782 -1.625015 -2.83436 -410.24435 0 436200 -410.24435 -410.24435 -0.64543851 -0.65066268 -0.9418964 -0.34375646 -410.24435 0 436300 -410.24435 -410.24435 -0.0096845889 0.04826017 0.012026547 -0.089340484 -410.24435 0 436400 -410.24435 -410.24435 -0.00046952084 -0.0099425426 -0.0022290149 0.010762995 -410.24435 0 436500 -410.24435 -410.24435 1.4927856e-05 0.00028083775 -0.00012913036 -0.00010692382 -410.24435 0 436600 -410.24435 -410.24435 -1.2383223e-07 -4.1204566e-07 1.7512354e-07 -1.3457458e-07 -410.24435 0 436670 -410.24435 -410.24435 4.4677324e-09 -6.2578782e-10 2.7443266e-09 1.1284658e-08 -410.24435 0 Loop time of 0.696685 on 1 procs for 804 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 = -410.242096723 -410.244347398 -410.244347398 Force two-norm initial, final = 0.638415 2.18525e-11 Force max component initial, final = 0.573489 9.65401e-12 Final line search alpha, max atom move = 1 9.65401e-12 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57729 | 0.57729 | 0.57729 | 0.0 | 82.86 Neigh | 0.024363 | 0.024363 | 0.024363 | 0.0 | 3.50 Comm | 0.022966 | 0.022966 | 0.022966 | 0.0 | 3.30 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.03 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.11 Other | | 0.07109 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 436670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436670 -410.17438 -410.17438 193.07132 -263.3288 53.029298 789.51345 -410.17438 0 436700 -410.1772 -410.1772 36.713432 51.652036 16.611895 41.876365 -410.1772 0 436800 -410.17742 -410.17742 -0.99072133 0.50788775 -1.2311155 -2.2489362 -410.17742 0 436900 -410.17742 -410.17742 -1.8299718 -2.3079807 -0.41086161 -2.771073 -410.17742 0 437000 -410.17742 -410.17742 -0.58990859 -0.27920855 -1.0246832 -0.46583405 -410.17742 0 437100 -410.17742 -410.17742 -0.23523162 0.28501956 -0.025745995 -0.96496841 -410.17742 0 437200 -410.17742 -410.17742 -0.15134218 -0.059193681 -0.15054579 -0.24428705 -410.17742 0 437300 -410.17742 -410.17742 -0.013306312 -0.0041095153 -0.020171341 -0.015638081 -410.17742 0 437400 -410.17742 -410.17742 -0.0010688667 2.2222869e-05 -0.0024109498 -0.00081787309 -410.17742 0 437500 -410.17742 -410.17742 -1.2820191e-06 -8.5449567e-07 -1.6918443e-06 -1.2997173e-06 -410.17742 0 437600 -410.17742 -410.17742 -5.9448337e-08 -2.7656413e-08 -1.3095867e-07 -1.9729927e-08 -410.17742 0 437626 -410.17742 -410.17742 6.2149984e-10 -1.2838489e-09 2.6602491e-09 4.8809932e-10 -410.17742 0 Loop time of 0.819016 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 = -410.174378542 -410.177424436 -410.177424436 Force two-norm initial, final = 0.751294 4.2268e-12 Force max component initial, final = 0.675641 2.27677e-12 Final line search alpha, max atom move = 1 2.27677e-12 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68381 | 0.68381 | 0.68381 | 0.0 | 83.49 Neigh | 0.023595 | 0.023595 | 0.023595 | 0.0 | 2.88 Comm | 0.026812 | 0.026812 | 0.026812 | 0.0 | 3.27 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.0010028 | 0.0010028 | 0.0010028 | 0.0 | 0.12 Other | | 0.08361 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 437626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437626 -410.13325 -410.13325 191.34975 45.8785 -16.009173 544.17991 -410.13325 0 437700 -410.13454 -410.13454 -6.4139875 -7.9862344 -32.748268 21.492539 -410.13454 0 437800 -410.13455 -410.13455 0.4799761 1.7598485 0.67578929 -0.99570949 -410.13455 0 437900 -410.13455 -410.13455 1.0840791 0.18430845 0.77941318 2.2885158 -410.13455 0 438000 -410.13455 -410.13455 0.01150566 0.01015321 0.012481958 0.011881813 -410.13455 0 438100 -410.13455 -410.13455 2.6450047e-06 3.5490063e-06 2.0212492e-06 2.3647585e-06 -410.13455 0 438200 -410.13455 -410.13455 1.9555295e-08 1.364513e-07 -8.5108817e-08 7.3234e-09 -410.13455 0 438255 -410.13455 -410.13455 3.0522029e-09 -7.559202e-09 -2.4912659e-09 1.9207077e-08 -410.13455 0 Loop time of 0.5515 on 1 procs for 629 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.133253506 -410.134554145 -410.134554145 Force two-norm initial, final = 0.490937 1.88887e-11 Force max component initial, final = 0.465762 1.64381e-11 Final line search alpha, max atom move = 1 1.64381e-11 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44081 | 0.44081 | 0.44081 | 0.0 | 79.93 Neigh | 0.037272 | 0.037272 | 0.037272 | 0.0 | 6.76 Comm | 0.018834 | 0.018834 | 0.018834 | 0.0 | 3.41 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 0.11 Other | | 0.05386 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 438255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438255 -410.05581 -410.05581 236.50409 -249.81977 48.270084 911.06196 -410.05581 0 438300 -410.05948 -410.05948 31.855534 8.1886918 58.431477 28.946433 -410.05948 0 438400 -410.05964 -410.05964 -1.9639589 -5.0140688 0.28178699 -1.159595 -410.05964 0 438500 -410.05964 -410.05964 -1.4591678 -3.6915044 -4.6422426 3.9562436 -410.05964 0 438600 -410.05964 -410.05964 -0.17211001 0.17339229 -0.41952894 -0.27019339 -410.05964 0 438700 -410.05964 -410.05964 -0.004970435 -0.0063248407 -0.005999876 -0.0025865883 -410.05964 0 438800 -410.05964 -410.05964 -5.75126e-05 -5.450386e-05 -8.9751582e-05 -2.8282357e-05 -410.05964 0 438900 -410.05964 -410.05964 -2.1304076e-06 -1.5491286e-06 -7.1444118e-07 -4.127653e-06 -410.05964 0 439000 -410.05964 -410.05964 4.6953615e-08 9.2896405e-08 3.0511644e-08 1.7452797e-08 -410.05964 0 439030 -410.05964 -410.05964 -2.6201614e-08 7.7792909e-09 -6.9856523e-08 -1.6527612e-08 -410.05964 0 Loop time of 0.666647 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 = -410.055806545 -410.059638312 -410.059638312 Force two-norm initial, final = 0.851862 6.25103e-11 Force max component initial, final = 0.779892 5.98077e-11 Final line search alpha, max atom move = 1 5.98077e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54843 | 0.54843 | 0.54843 | 0.0 | 82.27 Neigh | 0.028364 | 0.028364 | 0.028364 | 0.0 | 4.25 Comm | 0.022057 | 0.022057 | 0.022057 | 0.0 | 3.31 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.03 Modify | 0.00082064 | 0.00082064 | 0.00082064 | 0.0 | 0.12 Other | | 0.0668 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 439030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439030 -409.98438 -409.98438 251.42388 -210.66329 56.878817 908.05612 -409.98438 0 439100 -409.98799 -409.98799 12.478358 28.691544 24.963311 -16.219781 -409.98799 0 439200 -409.98802 -409.98802 1.7879077 1.1051242 3.9584546 0.30014426 -409.98802 0 439300 -409.98802 -409.98802 1.484205 2.347326 0.086703898 2.018585 -409.98802 0 439400 -409.98802 -409.98802 0.080921306 -2.2820712 0.74564281 1.7791924 -409.98802 0 439500 -409.98802 -409.98802 0.0012577174 0.0055763532 0.0021982168 -0.0040014177 -409.98802 0 439600 -409.98802 -409.98802 -0.00019416725 0.00027255025 -2.0455983e-05 -0.00083459603 -409.98802 0 439700 -409.98802 -409.98802 -1.0494041e-05 -3.9244725e-05 -4.520146e-06 1.2282748e-05 -409.98802 0 439761 -409.98802 -409.98802 7.9372357e-06 4.9987281e-05 5.87638e-05 -8.4939375e-05 -409.98802 0 Loop time of 0.663468 on 1 procs for 731 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.984379945 -409.988018425 -409.988018425 Force two-norm initial, final = 0.839559 9.88112e-08 Force max component initial, final = 0.777468 7.27123e-08 Final line search alpha, max atom move = 1 7.27123e-08 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53906 | 0.53906 | 0.53906 | 0.0 | 81.25 Neigh | 0.034209 | 0.034209 | 0.034209 | 0.0 | 5.16 Comm | 0.022773 | 0.022773 | 0.022773 | 0.0 | 3.43 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.11 Other | | 0.06657 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 439761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439761 -409.92099 -409.92099 254.99057 -148.55887 57.737526 855.79304 -409.92099 0 439800 -409.924 -409.924 82.3481 108.7337 44.289452 94.02115 -409.924 0 439900 -409.92409 -409.92409 0.29097663 0.34990977 2.586005 -2.0629848 -409.92409 0 440000 -409.92409 -409.92409 1.0235197 0.079675524 0.72841967 2.2624638 -409.92409 0 440100 -409.92409 -409.92409 0.39431792 1.0793594 0.13284533 -0.029250982 -409.92409 0 440200 -409.92409 -409.92409 0.027208742 -0.14713179 -0.39684591 0.62560393 -409.92409 0 440300 -409.92409 -409.92409 0.27 0.56965189 0.20258129 0.037766833 -409.92409 0 440368 -409.92409 -409.92409 0.010419773 0.028509584 -0.019014863 0.021764597 -409.92409 0 Loop time of 0.531177 on 1 procs for 607 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.920989864 -409.924092717 -409.924092717 Force two-norm initial, final = 0.781193 4.6376e-05 Force max component initial, final = 0.732876 2.44236e-05 Final line search alpha, max atom move = 1 2.44236e-05 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43385 | 0.43385 | 0.43385 | 0.0 | 81.68 Neigh | 0.02598 | 0.02598 | 0.02598 | 0.0 | 4.89 Comm | 0.017691 | 0.017691 | 0.017691 | 0.0 | 3.33 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.02 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.11 Other | | 0.05293 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 440368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440368 -409.86823 -409.86823 241.96493 -81.552588 51.973927 755.47345 -409.86823 0 440400 -409.87041 -409.87041 -30.006518 -182.52019 27.94485 64.555786 -409.87041 0 440500 -409.87058 -409.87058 0.66717632 2.9674788 -0.7761563 -0.18979351 -409.87058 0 440600 -409.87058 -409.87058 -0.36460803 -0.4952219 -0.04779604 -0.55080614 -409.87058 0 440700 -409.87058 -409.87058 -0.54528519 -0.15783238 -1.3903463 -0.087676927 -409.87058 0 440800 -409.87058 -409.87058 0.054370158 0.048364306 0.071918324 0.042827845 -409.87058 0 440900 -409.87058 -409.87058 -0.00024647511 0.0015832818 -0.00056939084 -0.0017533163 -409.87058 0 441000 -409.87058 -409.87058 -0.00033524876 -0.00041586831 -0.0003137026 -0.00027617536 -409.87058 0 441100 -409.87058 -409.87058 2.184398e-07 7.1141499e-06 -1.72424e-06 -4.7345905e-06 -409.87058 0 441143 -409.87058 -409.87058 -2.8569301e-08 -2.2085251e-08 -3.0672552e-08 -3.29501e-08 -409.87058 0 Loop time of 0.699762 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 = -409.868232942 -409.870583168 -409.870583168 Force two-norm initial, final = 0.68254 4.70618e-11 Force max component initial, final = 0.647108 2.82213e-11 Final line search alpha, max atom move = 1 2.82213e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57492 | 0.57492 | 0.57492 | 0.0 | 82.16 Neigh | 0.030352 | 0.030352 | 0.030352 | 0.0 | 4.34 Comm | 0.023036 | 0.023036 | 0.023036 | 0.0 | 3.29 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.12 Other | | 0.07046 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 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 : 441143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441143 -409.82708 -409.82708 206.05672 -38.819069 39.722749 617.26649 -409.82708 0 441200 -409.82858 -409.82858 11.250896 20.301514 3.2369026 10.21427 -409.82858 0 441300 -409.82861 -409.82861 0.63210141 1.0499082 0.89543236 -0.049036299 -409.82861 0 441400 -409.82861 -409.82861 2.2245401 0.1779731 2.9533839 3.5422632 -409.82861 0 441500 -409.82861 -409.82861 1.2063916 1.146501 1.4880383 0.98463547 -409.82861 0 441547 -409.82861 -409.82861 -0.021389315 -0.020501212 -0.025660483 -0.018006249 -409.82861 0 Loop time of 0.373475 on 1 procs for 404 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 = -409.827076676 -409.828612701 -409.828612701 Force two-norm initial, final = 0.554514 3.79204e-05 Force max component initial, final = 0.528838 2.19887e-05 Final line search alpha, max atom move = 1 2.19887e-05 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30251 | 0.30251 | 0.30251 | 0.0 | 81.00 Neigh | 0.02121 | 0.02121 | 0.02121 | 0.0 | 5.68 Comm | 0.01228 | 0.01228 | 0.01228 | 0.0 | 3.29 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.11 Other | | 0.03697 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 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 : 441547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441547 -409.79761 -409.79761 150.95778 -29.58279 24.025009 458.43112 -409.79761 0 441600 -409.7984 -409.7984 -7.1008274 -0.60466918 -20.164869 -0.53294443 -409.7984 0 441700 -409.79842 -409.79842 1.2683755 2.1388972 0.38718721 1.2790421 -409.79842 0 441800 -409.79842 -409.79842 0.1565212 0.22173813 0.15332611 0.094499362 -409.79842 0 441900 -409.79842 -409.79842 0.013523346 -0.16256002 0.60880504 -0.40567499 -409.79842 0 442000 -409.79842 -409.79842 0.00012847392 0.0030329432 0.0017083614 -0.0043558828 -409.79842 0 442092 -409.79842 -409.79842 1.6973581e-06 1.0802178e-06 -3.7814608e-06 7.7933173e-06 -409.79842 0 Loop time of 0.475434 on 1 procs for 545 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.797605032 -409.798423528 -409.798423528 Force two-norm initial, final = 0.410399 2.49881e-08 Force max component initial, final = 0.392828 6.67777e-09 Final line search alpha, max atom move = 1 6.67777e-09 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39482 | 0.39482 | 0.39482 | 0.0 | 83.04 Neigh | 0.016805 | 0.016805 | 0.016805 | 0.0 | 3.53 Comm | 0.015334 | 0.015334 | 0.015334 | 0.0 | 3.23 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 0.13 Other | | 0.04776 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 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 : 442092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442092 -409.78012 -409.78012 94.251839 -24.622472 11.929527 295.44846 -409.78012 0 442100 -409.78033 -409.78033 66.924817 15.126284 83.882195 101.76597 -409.78033 0 442200 -409.78043 -409.78043 -7.0946292 -9.3921836 -5.3783383 -6.5133655 -409.78043 0 442300 -409.78043 -409.78043 0.039487894 -0.12893536 0.31198393 -0.064584888 -409.78043 0 442400 -409.78043 -409.78043 0.041277607 -0.25213721 -0.11404896 0.49001899 -409.78043 0 442500 -409.78043 -409.78043 0.0015348101 -0.052818631 -0.025964089 0.083387151 -409.78043 0 442600 -409.78043 -409.78043 0.00048765089 0.00059059626 0.00058239493 0.00028996148 -409.78043 0 442663 -409.78043 -409.78043 3.6034211e-06 1.3046745e-05 1.4781197e-06 -3.714601e-06 -409.78043 0 Loop time of 0.492499 on 1 procs for 571 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.78011805 -409.780431177 -409.780431177 Force two-norm initial, final = 0.263182 1.82538e-08 Force max component initial, final = 0.253203 1.11825e-08 Final line search alpha, max atom move = 1 1.11825e-08 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.406 | 0.406 | 0.406 | 0.0 | 82.44 Neigh | 0.021308 | 0.021308 | 0.021308 | 0.0 | 4.33 Comm | 0.015808 | 0.015808 | 0.015808 | 0.0 | 3.21 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.03 Modify | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.11 Other | | 0.04869 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 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 : 442663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442663 -409.77531 -409.77531 50.485059 8.1161692 6.1357976 137.20321 -409.77531 0 442700 -409.77536 -409.77536 -0.19467695 13.146069 -7.5249538 -6.2051463 -409.77536 0 442800 -409.77536 -409.77536 -1.2450684 -0.16999675 -2.887031 -0.67817738 -409.77536 0 442900 -409.77536 -409.77536 -0.069258578 -0.047402096 -0.18340577 0.023032131 -409.77536 0 443000 -409.77536 -409.77536 -0.0061370497 -0.012171402 -0.0078475539 0.0016078069 -409.77536 0 443078 -409.77536 -409.77536 0.00011058823 -3.4622849e-05 0.0003294739 3.6913635e-05 -409.77536 0 Loop time of 0.355872 on 1 procs for 415 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.775305757 -409.775360411 -409.775360411 Force two-norm initial, final = 0.12057 2.89413e-07 Force max component initial, final = 0.117595 2.82403e-07 Final line search alpha, max atom move = 1 2.82403e-07 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30094 | 0.30094 | 0.30094 | 0.0 | 84.56 Neigh | 0.0070853 | 0.0070853 | 0.0070853 | 0.0 | 1.99 Comm | 0.011201 | 0.011201 | 0.011201 | 0.0 | 3.15 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00042629 | 0.00042629 | 0.00042629 | 0.0 | 0.12 Other | | 0.03614 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 Neighbor list builds = 17 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 443078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443078 -409.7833 -409.7833 10.210434 50.100609 2.3480463 -21.817354 -409.7833 0 443100 -409.78333 -409.78333 -0.42569991 1.0929637 -1.0867295 -1.2833339 -409.78333 0 443200 -409.78333 -409.78333 0.10661566 -0.067367715 -0.3502586 0.73747331 -409.78333 0 443300 -409.78333 -409.78333 0.074674359 0.1218399 0.10066071 0.0015224721 -409.78333 0 443400 -409.78333 -409.78333 -0.0059912583 0.123087 -0.09903965 -0.042021123 -409.78333 0 443500 -409.78333 -409.78333 2.4758326e-07 0.0006753943 0.00028490269 -0.00095955424 -409.78333 0 443534 -409.78333 -409.78333 -0.00018519439 -0.00021562553 -0.00020773118 -0.00013222647 -409.78333 0 Loop time of 0.375622 on 1 procs for 456 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.783299498 -409.783330361 -409.783330361 Force two-norm initial, final = 0.0536521 2.86876e-07 Force max component initial, final = 0.0429424 1.84813e-07 Final line search alpha, max atom move = 1 1.84813e-07 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32102 | 0.32102 | 0.32102 | 0.0 | 85.46 Neigh | 0.0041511 | 0.0041511 | 0.0041511 | 0.0 | 1.11 Comm | 0.011819 | 0.011819 | 0.011819 | 0.0 | 3.15 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.11 Other | | 0.03813 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 443534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443534 -409.80322 -409.80322 -45.811865 61.685596 -5.7013586 -193.41983 -409.80322 0 443600 -409.80347 -409.80347 -4.4667985 13.55923 -3.7983783 -23.161247 -409.80347 0 443700 -409.80348 -409.80348 -0.065045925 -0.5425081 -1.7540665 2.1014369 -409.80348 0 443800 -409.80348 -409.80348 1.5469162 1.2601274 2.8823576 0.49826368 -409.80348 0 443900 -409.80348 -409.80348 -0.075347029 -0.027468348 -0.14164453 -0.05692821 -409.80348 0 444000 -409.80348 -409.80348 1.0149743e-06 9.9305536e-05 -6.5529446e-05 -3.0731167e-05 -409.80348 0 444100 -409.80348 -409.80348 7.2577096e-07 1.7670737e-06 1.1175405e-06 -7.0730131e-07 -409.80348 0 444177 -409.80348 -409.80348 -1.5341583e-08 -1.141471e-08 -2.1021376e-08 -1.3588662e-08 -409.80348 0 Loop time of 0.554591 on 1 procs for 643 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 = -409.803223578 -409.803478207 -409.803478207 Force two-norm initial, final = 0.186987 2.85463e-11 Force max component initial, final = 0.165785 1.80172e-11 Final line search alpha, max atom move = 1 1.80172e-11 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4573 | 0.4573 | 0.4573 | 0.0 | 82.46 Neigh | 0.024163 | 0.024163 | 0.024163 | 0.0 | 4.36 Comm | 0.017941 | 0.017941 | 0.017941 | 0.0 | 3.23 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00064564 | 0.00064564 | 0.00064564 | 0.0 | 0.12 Other | | 0.0544 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 444177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444177 -409.83412 -409.83412 -117.51552 46.353805 -20.002185 -378.89817 -409.83412 0 444200 -409.83482 -409.83482 -4.1255487 7.2872086 3.4488653 -23.11272 -409.83482 0 444300 -409.83487 -409.83487 -2.8981287 -8.3253703 -10.912236 10.54322 -409.83487 0 444400 -409.83488 -409.83488 -1.9215038 -2.8041287 0.14964333 -3.1100261 -409.83488 0 444500 -409.83488 -409.83488 -0.10928756 -1.6505315 1.7330238 -0.41035502 -409.83488 0 444600 -409.83488 -409.83488 0.35409923 -0.17006776 0.99242378 0.23994168 -409.83488 0 444691 -409.83488 -409.83488 -0.040926643 -0.047815161 -0.027225085 -0.047739682 -409.83488 0 Loop time of 0.480043 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 = -409.834120063 -409.834879715 -409.834879715 Force two-norm initial, final = 0.346331 6.47132e-05 Force max component initial, final = 0.324747 4.09753e-05 Final line search alpha, max atom move = 1 4.09753e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37285 | 0.37285 | 0.37285 | 0.0 | 77.67 Neigh | 0.04555 | 0.04555 | 0.04555 | 0.0 | 9.49 Comm | 0.016482 | 0.016482 | 0.016482 | 0.0 | 3.43 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00049567 | 0.00049567 | 0.00049567 | 0.0 | 0.10 Other | | 0.04457 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 444691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444691 -409.87594 -409.87594 -184.78984 43.988281 -35.77143 -562.58638 -409.87594 0 444700 -409.87706 -409.87706 -154.86219 -2.1046217 -223.64104 -238.84091 -409.87706 0 444800 -409.87745 -409.87745 2.9284704 2.4381602 15.007392 -8.6601408 -409.87745 0 444900 -409.87745 -409.87745 0.77819126 1.7494767 -0.90600874 1.4911058 -409.87745 0 445000 -409.87745 -409.87745 0.19404162 0.26799463 0.21856515 0.095565081 -409.87745 0 445100 -409.87745 -409.87745 0.00023726459 0.0028274933 0.0043348342 -0.0064505337 -409.87745 0 445152 -409.87745 -409.87745 0.00010585805 9.894723e-05 0.00010381428 0.00011481263 -409.87745 0 Loop time of 0.41258 on 1 procs for 461 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.875938256 -409.877454627 -409.877454627 Force two-norm initial, final = 0.508387 1.6044e-07 Force max component initial, final = 0.482128 9.83984e-08 Final line search alpha, max atom move = 1 9.83984e-08 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32961 | 0.32961 | 0.32961 | 0.0 | 79.89 Neigh | 0.02921 | 0.02921 | 0.02921 | 0.0 | 7.08 Comm | 0.013638 | 0.013638 | 0.013638 | 0.0 | 3.31 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.10 Other | | 0.03961 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 445152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445152 -409.92898 -409.92898 -230.34659 74.789475 -46.21702 -719.61224 -409.92898 0 445200 -409.9313 -409.9313 10.221181 17.56822 6.0170767 7.0782454 -409.9313 0 445300 -409.93135 -409.93135 1.9791923 3.9968449 3.8465867 -1.9058546 -409.93135 0 445400 -409.93136 -409.93136 -0.35142626 -1.62002 0.86222317 -0.29648191 -409.93136 0 445500 -409.93136 -409.93136 0.0071160742 -0.082216306 0.10756898 -0.0040044522 -409.93136 0 445600 -409.93136 -409.93136 5.4491402e-06 6.6447278e-06 4.7285284e-06 4.9741643e-06 -409.93136 0 445700 -409.93136 -409.93136 8.0676523e-09 1.4445635e-08 -7.6877495e-08 8.6634818e-08 -409.93136 0 445770 -409.93136 -409.93136 1.2780554e-08 1.5795014e-08 2.1890316e-08 6.5633073e-10 -409.93136 0 Loop time of 0.533519 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 = -409.928980109 -409.931363921 -409.931363921 Force two-norm initial, final = 0.649419 3.28438e-11 Force max component initial, final = 0.616588 1.87522e-11 Final line search alpha, max atom move = 1 1.87522e-11 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43311 | 0.43311 | 0.43311 | 0.0 | 81.18 Neigh | 0.030982 | 0.030982 | 0.030982 | 0.0 | 5.81 Comm | 0.017594 | 0.017594 | 0.017594 | 0.0 | 3.30 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.11 Other | | 0.05115 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 445770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445770 -409.99254 -409.99254 -251.79881 124.73436 -49.902408 -830.22838 -409.99254 0 445800 -409.99553 -409.99553 -30.065219 -22.590195 -48.19084 -19.414623 -409.99553 0 445900 -409.99569 -409.99569 -4.4179021 2.73862 -9.3041639 -6.6881623 -409.99569 0 446000 -409.9957 -409.9957 0.35909172 0.45169526 0.24229799 0.38328193 -409.9957 0 446100 -409.9957 -409.9957 0.36230662 0.57565821 0.20469504 0.3065666 -409.9957 0 446200 -409.9957 -409.9957 0.0020434564 0.013710808 0.011944326 -0.019524765 -409.9957 0 446300 -409.9957 -409.9957 -1.4032976e-05 -6.9360771e-05 -5.2649587e-05 7.9911432e-05 -409.9957 0 446400 -409.9957 -409.9957 5.8380201e-07 9.1679156e-07 6.5775026e-07 1.7686421e-07 -409.9957 0 446500 -409.9957 -409.9957 -7.819826e-09 -1.5575733e-09 -2.5072161e-08 3.170256e-09 -409.9957 0 446508 -409.9957 -409.9957 3.1194677e-09 2.1240689e-09 3.8456579e-09 3.3886762e-09 -409.9957 0 Loop time of 0.670069 on 1 procs for 738 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 = -409.992535537 -409.995699169 -409.995699169 Force two-norm initial, final = 0.752461 5.74508e-12 Force max component initial, final = 0.711214 3.29362e-12 Final line search alpha, max atom move = 1 3.29362e-12 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54781 | 0.54781 | 0.54781 | 0.0 | 81.75 Neigh | 0.033156 | 0.033156 | 0.033156 | 0.0 | 4.95 Comm | 0.021883 | 0.021883 | 0.021883 | 0.0 | 3.27 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 0.11 Other | | 0.0663 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 446508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446508 -410.0641 -410.0641 -255.02021 170.20273 -47.904295 -887.35908 -410.0641 0 446600 -410.06778 -410.06778 -5.7217404 -5.6865023 -7.9686212 -3.5100976 -410.06778 0 446700 -410.06779 -410.06779 0.29584977 0.28447314 0.083959643 0.51911652 -410.06779 0 446800 -410.06779 -410.06779 0.70201532 0.0206269 1.3225976 0.76282143 -410.06779 0 446900 -410.06779 -410.06779 -0.24241197 -0.22057166 -0.34668383 -0.15998042 -410.06779 0 447000 -410.06779 -410.06779 0.0040846838 0.012508145 0.003384409 -0.0036385029 -410.06779 0 447100 -410.06779 -410.06779 -0.00011994065 3.2976418e-05 -0.00036094612 -3.1852262e-05 -410.06779 0 447200 -410.06779 -410.06779 2.3104898e-06 5.847307e-06 4.0264189e-07 6.8152044e-07 -410.06779 0 447212 -410.06779 -410.06779 -5.9900331e-08 -8.3053057e-07 -3.3946002e-06 4.0454298e-06 -410.06779 0 Loop time of 0.602328 on 1 procs for 704 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 = -410.064102173 -410.067789353 -410.067789353 Force two-norm initial, final = 0.809712 4.61493e-09 Force max component initial, final = 0.759977 3.46531e-09 Final line search alpha, max atom move = 1 3.46531e-09 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50104 | 0.50104 | 0.50104 | 0.0 | 83.18 Neigh | 0.021961 | 0.021961 | 0.021961 | 0.0 | 3.65 Comm | 0.019263 | 0.019263 | 0.019263 | 0.0 | 3.20 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.02 Modify | 0.00067806 | 0.00067806 | 0.00067806 | 0.0 | 0.11 Other | | 0.05925 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 447212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447212 -410.13939 -410.13939 -244.06319 201.80444 -41.225492 -892.7685 -410.13939 0 447300 -410.14322 -410.14322 14.992714 6.8590515 10.284987 27.834102 -410.14322 0 447400 -410.14322 -410.14322 0.6654136 0.35107666 0.84517287 0.79999126 -410.14322 0 447500 -410.14322 -410.14322 0.47910914 0.72881667 0.57928386 0.12922689 -410.14322 0 447600 -410.14322 -410.14322 -0.022650103 1.4213699 -1.1281993 -0.36112086 -410.14322 0 447700 -410.14322 -410.14322 -0.00056160164 0.00054378259 -0.0029723732 0.00074378566 -410.14322 0 447733 -410.14322 -410.14322 -0.00098361015 -0.007273108 -0.0064726696 0.010794947 -410.14322 0 Loop time of 0.494573 on 1 procs for 521 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 = -410.139386278 -410.143222554 -410.143222554 Force two-norm initial, final = 0.820375 1.24758e-05 Force max component initial, final = 0.764434 9.24509e-06 Final line search alpha, max atom move = 1 9.24509e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40294 | 0.40294 | 0.40294 | 0.0 | 81.47 Neigh | 0.025779 | 0.025779 | 0.025779 | 0.0 | 5.21 Comm | 0.016162 | 0.016162 | 0.016162 | 0.0 | 3.27 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.02 Modify | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 0.11 Other | | 0.04908 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 447733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447733 -410.21274 -410.21274 -224.48115 208.87991 -33.532581 -848.79078 -410.21274 0 447800 -410.21623 -410.21623 14.403189 7.3832908 27.234989 8.5912876 -410.21623 0 447900 -410.21627 -410.21627 -0.9238198 -0.85455052 -1.0502078 -0.86670104 -410.21627 0 448000 -410.21627 -410.21627 -0.036370019 0.0014824292 -0.10099086 -0.0096016284 -410.21627 0 448100 -410.21627 -410.21627 0.0013143272 -0.00052818219 0.0027869016 0.0016842622 -410.21627 0 448200 -410.21627 -410.21627 -2.5140104e-05 -0.00030195588 0.00015826598 6.826958e-05 -410.21627 0 448300 -410.21627 -410.21627 -2.5147551e-08 4.5379689e-07 -4.6240585e-07 -6.6833698e-08 -410.21627 0 448302 -410.21627 -410.21627 -2.1295484e-07 -1.9273745e-07 -1.5118316e-07 -2.9494391e-07 -410.21627 0 Loop time of 0.499031 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 = -410.212735547 -410.216274163 -410.216274163 Force two-norm initial, final = 0.783292 3.38359e-10 Force max component initial, final = 0.726622 2.52547e-10 Final line search alpha, max atom move = 1 2.52547e-10 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41094 | 0.41094 | 0.41094 | 0.0 | 82.35 Neigh | 0.022873 | 0.022873 | 0.022873 | 0.0 | 4.58 Comm | 0.016048 | 0.016048 | 0.016048 | 0.0 | 3.22 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.12 Other | | 0.04844 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 448302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448302 -410.27762 -410.27762 -198.06156 182.19062 -28.827761 -747.54755 -410.27762 0 448400 -410.28037 -410.28037 -5.5957565 -7.2787072 12.012194 -21.520756 -410.28037 0 448500 -410.28038 -410.28038 -0.45900937 -3.2509989 -0.93572736 2.8096982 -410.28038 0 448600 -410.28038 -410.28038 0.084798336 0.11269116 -0.02747952 0.16918337 -410.28038 0 448700 -410.28038 -410.28038 -0.0074535273 0.034537204 0.025290281 -0.082188066 -410.28038 0 448800 -410.28038 -410.28038 -3.8532992e-05 -2.7013638e-05 -4.0646147e-05 -4.7939191e-05 -410.28038 0 448900 -410.28038 -410.28038 -3.6286563e-08 -2.752291e-07 1.2634989e-07 4.0019523e-08 -410.28038 0 449000 -410.28038 -410.28038 7.1185325e-09 -3.7548354e-08 1.7990015e-08 4.0913936e-08 -410.28038 0 Loop time of 0.622144 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 = -410.277620467 -410.280380538 -410.280380538 Force two-norm initial, final = 0.689163 5.04239e-11 Force max component initial, final = 0.639826 3.50255e-11 Final line search alpha, max atom move = 1 3.50255e-11 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51178 | 0.51178 | 0.51178 | 0.0 | 82.26 Neigh | 0.028607 | 0.028607 | 0.028607 | 0.0 | 4.60 Comm | 0.02011 | 0.02011 | 0.02011 | 0.0 | 3.23 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 0.11 Other | | 0.06085 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 63 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 : 449000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449000 -410.32718 -410.32718 -160.19995 121.78681 -27.721457 -574.66522 -410.32718 0 449100 -410.32879 -410.32879 8.334182 10.658571 0.029812198 14.314163 -410.32879 0 449200 -410.3288 -410.3288 -0.63461696 -1.6563793 -0.17847806 -0.068993553 -410.3288 0 449300 -410.3288 -410.3288 -0.78336896 -1.4395805 -0.31251808 -0.59800832 -410.3288 0 449400 -410.3288 -410.3288 -0.29945152 -0.14354965 -0.37484002 -0.37996488 -410.3288 0 449500 -410.3288 -410.3288 -4.5704796e-05 0.00030436662 -0.00077186843 0.00033038742 -410.3288 0 449600 -410.3288 -410.3288 -3.4361093e-06 -3.6881113e-05 6.6034368e-05 -3.9461583e-05 -410.3288 0 449700 -410.3288 -410.3288 -6.2703826e-09 7.182007e-08 -1.996091e-07 1.0897788e-07 -410.3288 0 449768 -410.3288 -410.3288 -4.3111724e-09 4.6334649e-08 -2.3289966e-08 -3.59782e-08 -410.3288 0 Loop time of 0.660188 on 1 procs for 768 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.327178576 -410.328797171 -410.328797171 Force two-norm initial, final = 0.526158 5.42564e-11 Force max component initial, final = 0.491772 3.96385e-11 Final line search alpha, max atom move = 1 3.96385e-11 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55164 | 0.55164 | 0.55164 | 0.0 | 83.56 Neigh | 0.021901 | 0.021901 | 0.021901 | 0.0 | 3.32 Comm | 0.020976 | 0.020976 | 0.020976 | 0.0 | 3.18 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.11 Other | | 0.06481 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 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 : 449768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449768 -410.35517 -410.35517 -103.81629 39.481431 -24.425245 -326.50504 -410.35517 0 449800 -410.35565 -410.35565 -4.888741 -10.349732 9.9890627 -14.305553 -410.35565 0 449900 -410.35569 -410.35569 -5.5030485 -4.7147299 -7.0836867 -4.7107289 -410.35569 0 450000 -410.35569 -410.35569 0.062639131 0.11295025 -0.082257298 0.15722444 -410.35569 0 450100 -410.35569 -410.35569 -0.00082724876 -0.00040497964 0.0018257626 -0.0039025292 -410.35569 0 450146 -410.35569 -410.35569 -0.00051259601 -0.00018106492 -0.0007790979 -0.00057762521 -410.35569 0 Loop time of 0.338779 on 1 procs for 378 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 = -410.355171657 -410.355693695 -410.355693695 Force two-norm initial, final = 0.295226 1.02105e-06 Force max component initial, final = 0.279371 6.6658e-07 Final line search alpha, max atom move = 1 6.6658e-07 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2745 | 0.2745 | 0.2745 | 0.0 | 81.03 Neigh | 0.020094 | 0.020094 | 0.020094 | 0.0 | 5.93 Comm | 0.011171 | 0.011171 | 0.011171 | 0.0 | 3.30 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.03 Modify | 0.00038338 | 0.00038338 | 0.00038338 | 0.0 | 0.11 Other | | 0.03254 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 450146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450146 -410.35762 -410.35762 -29.801161 -49.783406 -13.137593 -26.482485 -410.35762 0 450200 -410.35765 -410.35765 -1.0835392 -0.8981893 -1.4414971 -0.9109312 -410.35765 0 450300 -410.35766 -410.35766 -0.72464752 -1.628484 -0.2752572 -0.27020134 -410.35766 0 450400 -410.35766 -410.35766 -0.058230998 -0.48357275 0.51205259 -0.20317284 -410.35766 0 450500 -410.35766 -410.35766 -1.7977918 -1.8846022 -1.4320233 -2.0767497 -410.35766 0 450600 -410.35766 -410.35766 -0.0019175888 -0.01805096 -0.0087844053 0.021082598 -410.35766 0 450700 -410.35766 -410.35766 -4.272716e-05 -4.5432711e-06 0.0001232208 -0.00024685901 -410.35766 0 450800 -410.35766 -410.35766 1.8445075e-05 1.4543372e-05 -2.9621851e-05 7.0413702e-05 -410.35766 0 450900 -410.35766 -410.35766 1.3089867e-07 3.8181102e-08 2.0737463e-07 1.4714028e-07 -410.35766 0 450972 -410.35766 -410.35766 -1.4794184e-08 -2.5852548e-08 -3.6032495e-09 -1.4926755e-08 -410.35766 0 Loop time of 0.744626 on 1 procs for 826 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 = -410.357616916 -410.357657008 -410.357657008 Force two-norm initial, final = 0.0552649 2.76029e-11 Force max component initial, final = 0.0425931 2.21186e-11 Final line search alpha, max atom move = 1 2.21186e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64008 | 0.64008 | 0.64008 | 0.0 | 85.96 Neigh | 0.0028999 | 0.0028999 | 0.0028999 | 0.0 | 0.39 Comm | 0.023353 | 0.023353 | 0.023353 | 0.0 | 3.14 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00086999 | 0.00086999 | 0.00086999 | 0.0 | 0.12 Other | | 0.07726 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 450972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450972 -410.33445 -410.33445 48.964866 -134.86118 6.1929533 275.56282 -410.33445 0 451000 -410.33486 -410.33486 -4.2991695 4.7585552 -14.325265 -3.3307984 -410.33486 0 451100 -410.33489 -410.33489 -0.28489751 0.034399724 -0.71998459 -0.16910766 -410.33489 0 451200 -410.33489 -410.33489 -0.0050240395 -0.25199291 -0.53278829 0.76970908 -410.33489 0 451300 -410.33489 -410.33489 -0.0052086686 0.042886396 -0.12021966 0.061707255 -410.33489 0 451400 -410.33489 -410.33489 -0.00070434178 -0.00054630984 -0.00046857801 -0.0010981375 -410.33489 0 451500 -410.33489 -410.33489 0.00023283048 0.00027268235 0.00020902847 0.0002167806 -410.33489 0 451600 -410.33489 -410.33489 -1.3902342e-06 -2.3123621e-06 -1.5318908e-06 -3.2644962e-07 -410.33489 0 451664 -410.33489 -410.33489 4.1787618e-08 4.3778191e-08 5.4614542e-08 2.6970121e-08 -410.33489 0 Loop time of 0.608464 on 1 procs for 692 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.334448006 -410.334891055 -410.334891055 Force two-norm initial, final = 0.27624 6.75104e-11 Force max component initial, final = 0.235757 4.67261e-11 Final line search alpha, max atom move = 1 4.67261e-11 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52048 | 0.52048 | 0.52048 | 0.0 | 85.54 Neigh | 0.0064969 | 0.0064969 | 0.0064969 | 0.0 | 1.07 Comm | 0.018841 | 0.018841 | 0.018841 | 0.0 | 3.10 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.12 Other | | 0.06178 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 451664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451664 -410.28971 -410.28971 116.67247 -206.04208 30.606486 525.453 -410.28971 0 451700 -410.29104 -410.29104 -13.093168 -31.321009 3.3430925 -11.301587 -410.29104 0 451800 -410.29113 -410.29113 -0.58986656 -1.53685 0.26215846 -0.49490814 -410.29113 0 451900 -410.29113 -410.29113 2.4775608 4.0227972 0.69086481 2.7190204 -410.29113 0 452000 -410.29113 -410.29113 0.017061138 -0.24051239 -0.064457476 0.35615328 -410.29113 0 452100 -410.29113 -410.29113 -0.011463274 0.015949165 -0.024241816 -0.026097169 -410.29113 0 452200 -410.29113 -410.29113 -9.6259867e-06 -1.458603e-05 -5.2424414e-06 -9.0494892e-06 -410.29113 0 452300 -410.29113 -410.29113 -1.2534924e-07 -2.2776311e-07 -9.8912516e-08 -4.9372083e-08 -410.29113 0 452323 -410.29113 -410.29113 1.0356022e-08 -2.2333156e-08 6.7230903e-09 4.6678131e-08 -410.29113 0 Loop time of 0.567625 on 1 procs for 659 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.289709105 -410.291132682 -410.291132682 Force two-norm initial, final = 0.508197 4.57553e-11 Force max component initial, final = 0.449569 3.99303e-11 Final line search alpha, max atom move = 1 3.99303e-11 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46955 | 0.46955 | 0.46955 | 0.0 | 82.72 Neigh | 0.023292 | 0.023292 | 0.023292 | 0.0 | 4.10 Comm | 0.018275 | 0.018275 | 0.018275 | 0.0 | 3.22 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 0.11 Other | | 0.05576 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 452323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452323 -410.2299 -410.2299 165.01518 -254.43113 55.420503 694.05616 -410.2299 0 452400 -410.23229 -410.23229 -2.2402449 -3.5330778 -5.4737945 2.2861376 -410.23229 0 452500 -410.2323 -410.2323 0.58525704 0.1248709 2.0090167 -0.3781165 -410.2323 0 452600 -410.2323 -410.2323 -0.18377813 -0.43380102 -1.116971 0.99943766 -410.2323 0 452700 -410.2323 -410.2323 0.0054314976 0.016270021 0.014601523 -0.014577052 -410.2323 0 452800 -410.2323 -410.2323 0.0012124501 0.00078098185 0.0011627519 0.0016936165 -410.2323 0 452900 -410.2323 -410.2323 4.8471204e-06 3.1234427e-05 2.3381249e-05 -4.0074315e-05 -410.2323 0 452972 -410.2323 -410.2323 4.6110534e-08 -2.6370183e-07 -1.1581684e-07 5.1785027e-07 -410.2323 0 Loop time of 0.600238 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 = -410.229897513 -410.232304287 -410.232304287 Force two-norm initial, final = 0.667161 6.05242e-10 Force max component initial, final = 0.593877 4.43018e-10 Final line search alpha, max atom move = 1 4.43018e-10 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49352 | 0.49352 | 0.49352 | 0.0 | 82.22 Neigh | 0.026714 | 0.026714 | 0.026714 | 0.0 | 4.45 Comm | 0.019464 | 0.019464 | 0.019464 | 0.0 | 3.24 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.11 Other | | 0.05972 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 452972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452972 -410.16198 -410.16198 197.48403 -271.97365 75.185912 789.23984 -410.16198 0 453000 -410.16485 -410.16485 10.800267 17.880775 7.1643672 7.3556586 -410.16485 0 453100 -410.16501 -410.16501 2.1466426 3.0946375 2.9526515 0.39263899 -410.16501 0 453200 -410.16501 -410.16501 0.26439037 -0.044332062 1.0616011 -0.22409794 -410.16501 0 453300 -410.16501 -410.16501 0.023585734 0.019741579 0.029500881 0.021514743 -410.16501 0 453400 -410.16501 -410.16501 7.9278246e-07 -1.1791959e-07 1.1064393e-06 1.3898276e-06 -410.16501 0 453500 -410.16501 -410.16501 1.1766341e-08 9.9272021e-09 2.0930234e-08 4.441588e-09 -410.16501 0 453532 -410.16501 -410.16501 2.7299519e-09 -4.7277934e-09 1.2363828e-08 5.538213e-10 -410.16501 0 Loop time of 0.4861 on 1 procs for 560 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.161982346 -410.165014224 -410.165014224 Force two-norm initial, final = 0.754757 1.37262e-11 Force max component initial, final = 0.675408 1.05815e-11 Final line search alpha, max atom move = 1 1.05815e-11 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40103 | 0.40103 | 0.40103 | 0.0 | 82.50 Neigh | 0.021364 | 0.021364 | 0.021364 | 0.0 | 4.39 Comm | 0.015631 | 0.015631 | 0.015631 | 0.0 | 3.22 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00052714 | 0.00052714 | 0.00052714 | 0.0 | 0.11 Other | | 0.04743 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 453532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453532 -410.09242 -410.09242 220.50125 -255.3414 86.43433 830.41082 -410.09242 0 453600 -410.09561 -410.09561 -26.542606 -47.872442 -30.088804 -1.6665727 -410.09561 0 453700 -410.09564 -410.09564 0.85366493 0.6381344 0.71363104 1.2092294 -410.09564 0 453800 -410.09564 -410.09564 1.60302 2.4410738 -0.43713341 2.8051196 -410.09564 0 453900 -410.09564 -410.09564 -0.33861868 -0.57063949 -0.36502983 -0.08018672 -410.09564 0 454000 -410.09564 -410.09564 -0.0065005114 0.0030105199 -0.035147544 0.012635489 -410.09564 0 454100 -410.09564 -410.09564 0.00013294406 0.00025811365 7.1336779e-05 6.938176e-05 -410.09564 0 454200 -410.09564 -410.09564 -3.3367671e-06 -2.2970006e-06 -3.9035151e-06 -3.8097856e-06 -410.09564 0 454300 -410.09564 -410.09564 1.0010474e-09 2.6162833e-08 2.0388788e-07 -2.2704757e-07 -410.09564 0 454320 -410.09564 -410.09564 3.9039155e-08 4.3786219e-08 2.8955605e-08 4.437564e-08 -410.09564 0 Loop time of 0.739001 on 1 procs for 788 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.092415605 -410.095639409 -410.095639409 Force two-norm initial, final = 0.78561 7.5574e-11 Force max component initial, final = 0.71075 3.79745e-11 Final line search alpha, max atom move = 1 3.79745e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60746 | 0.60746 | 0.60746 | 0.0 | 82.20 Neigh | 0.032271 | 0.032271 | 0.032271 | 0.0 | 4.37 Comm | 0.024138 | 0.024138 | 0.024138 | 0.0 | 3.27 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00088167 | 0.00088167 | 0.00088167 | 0.0 | 0.12 Other | | 0.07408 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 70 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 454320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454320 -410.02671 -410.02671 234.67632 -207.64219 88.394757 823.27639 -410.02671 0 454400 -410.02971 -410.02971 13.359743 17.884859 -3.6286072 25.822976 -410.02971 0 454500 -410.02973 -410.02973 0.52453049 4.3717397 0.040581067 -2.8387293 -410.02973 0 454600 -410.02973 -410.02973 0.020029555 0.036681296 0.017553729 0.0058536388 -410.02973 0 454700 -410.02973 -410.02973 0.041373847 0.051172254 0.031944246 0.041005041 -410.02973 0 454800 -410.02973 -410.02973 -2.5454712e-06 -6.5782458e-06 2.0575983e-06 -3.1157659e-06 -410.02973 0 454900 -410.02973 -410.02973 9.1333912e-08 4.188653e-07 -4.0862442e-07 2.6376086e-07 -410.02973 0 454906 -410.02973 -410.02973 7.8338181e-08 1.0397035e-07 4.8814219e-08 8.2229978e-08 -410.02973 0 Loop time of 0.564222 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 = -410.026713199 -410.02973425 -410.02973425 Force two-norm initial, final = 0.76699 1.43465e-10 Force max component initial, final = 0.704768 8.90381e-11 Final line search alpha, max atom move = 1 8.90381e-11 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4608 | 0.4608 | 0.4608 | 0.0 | 81.67 Neigh | 0.027427 | 0.027427 | 0.027427 | 0.0 | 4.86 Comm | 0.018611 | 0.018611 | 0.018611 | 0.0 | 3.30 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.11 Other | | 0.05662 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 454906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454906 -409.969 -409.969 239.88739 -132.64835 84.056324 768.25419 -409.969 0 455000 -409.97149 -409.97149 -4.8254683 -5.2301348 -31.987518 22.741248 -409.97149 0 455100 -409.97152 -409.97152 0.93840456 2.9103547 0.28858436 -0.38372536 -409.97152 0 455200 -409.97152 -409.97152 0.18822323 0.44940752 -0.13776439 0.25302657 -409.97152 0 455300 -409.97152 -409.97152 -0.12385391 -0.073926488 -0.1952699 -0.10236533 -409.97152 0 455400 -409.97152 -409.97152 -0.00070681829 0.00044092749 0.00068481517 -0.0032461975 -409.97152 0 455500 -409.97152 -409.97152 -0.00019509848 -0.0018682582 -0.0003880005 0.0016709632 -409.97152 0 455600 -409.97152 -409.97152 -0.00016862422 -5.5532073e-05 0.00032593145 -0.00077627202 -409.97152 0 455700 -409.97152 -409.97152 -1.0695816e-08 5.1278865e-08 -6.8745992e-08 -1.4620323e-08 -409.97152 0 455737 -409.97152 -409.97152 -6.8967351e-09 2.3934431e-08 -1.152897e-08 -3.3095667e-08 -409.97152 0 Loop time of 0.747893 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 = -409.968998196 -409.971521173 -409.971521173 Force two-norm initial, final = 0.703595 3.88991e-11 Force max component initial, final = 0.657794 2.83341e-11 Final line search alpha, max atom move = 1 2.83341e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62187 | 0.62187 | 0.62187 | 0.0 | 83.15 Neigh | 0.024798 | 0.024798 | 0.024798 | 0.0 | 3.32 Comm | 0.024138 | 0.024138 | 0.024138 | 0.0 | 3.23 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 0.11 Other | | 0.07607 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 59 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 455737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455737 -409.92179 -409.92179 227.74994 -57.831879 73.773743 667.30796 -409.92179 0 455800 -409.9236 -409.9236 -45.638104 -90.758035 -62.228602 16.072325 -409.9236 0 455900 -409.92364 -409.92364 -0.92862227 0.062046702 -1.3300454 -1.5178681 -409.92364 0 456000 -409.92364 -409.92364 -0.31745371 -1.3968902 0.056762279 0.38776676 -409.92364 0 456100 -409.92364 -409.92364 -0.059814514 0.0107699 -0.001121167 -0.18909227 -409.92364 0 456200 -409.92364 -409.92364 0.041324762 0.020982713 0.049502698 0.053488876 -409.92364 0 456300 -409.92364 -409.92364 0.0056335524 0.0027347262 0.0075669903 0.0065989408 -409.92364 0 456400 -409.92364 -409.92364 0.00014287987 9.6839899e-05 0.00019446912 0.00013733059 -409.92364 0 456500 -409.92364 -409.92364 1.2054586e-08 1.7260297e-06 1.1862989e-06 -2.8761648e-06 -409.92364 0 456600 -409.92364 -409.92364 -5.6451714e-10 1.9283273e-09 -4.6416469e-10 -3.157714e-09 -409.92364 0 456612 -409.92364 -409.92364 3.6651672e-09 4.5896473e-09 4.7058545e-09 1.6999997e-09 -409.92364 0 Loop time of 0.779995 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 = -409.921789274 -409.92363665 -409.92363665 Force two-norm initial, final = 0.603833 6.22718e-12 Force max component initial, final = 0.571478 4.03085e-12 Final line search alpha, max atom move = 1 4.03085e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65004 | 0.65004 | 0.65004 | 0.0 | 83.34 Neigh | 0.024506 | 0.024506 | 0.024506 | 0.0 | 3.14 Comm | 0.025171 | 0.025171 | 0.025171 | 0.0 | 3.23 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00088072 | 0.00088072 | 0.00088072 | 0.0 | 0.11 Other | | 0.07921 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 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 : 456612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456612 -409.88616 -409.88616 189.12847 -19.254204 56.22993 530.40967 -409.88616 0 456700 -409.88728 -409.88728 -0.99217546 -2.8882976 -0.93222671 0.84399794 -409.88728 0 456800 -409.88729 -409.88729 -0.0123912 -0.0074560658 0.088406282 -0.11812382 -409.88729 0 456900 -409.88729 -409.88729 0.024395148 0.07419269 -0.0093244895 0.0083172446 -409.88729 0 457000 -409.88729 -409.88729 -0.00069532317 -0.00026413511 -0.0011093656 -0.00071246884 -409.88729 0 457100 -409.88729 -409.88729 -2.8300465e-09 -8.3042787e-09 -4.4987443e-09 4.3128834e-09 -409.88729 0 Loop time of 0.431823 on 1 procs for 488 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.886155565 -409.887288347 -409.887288347 Force two-norm initial, final = 0.477201 1.5851e-11 Force max component initial, final = 0.454328 7.1145e-12 Final line search alpha, max atom move = 1 7.1145e-12 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35754 | 0.35754 | 0.35754 | 0.0 | 82.80 Neigh | 0.016877 | 0.016877 | 0.016877 | 0.0 | 3.91 Comm | 0.013899 | 0.013899 | 0.013899 | 0.0 | 3.22 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Modify | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.11 Other | | 0.04296 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 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 : 457100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457100 -409.86241 -409.86241 131.08873 -17.02554 35.169985 375.12174 -409.86241 0 457200 -409.86295 -409.86295 -0.02736241 7.1791673 -5.5851584 -1.6760961 -409.86295 0 457300 -409.86295 -409.86295 -0.83995739 0.3232246 -0.39982969 -2.4432671 -409.86295 0 457400 -409.86295 -409.86295 -0.54687117 -0.8630092 -0.30957598 -0.46802834 -409.86295 0 457500 -409.86295 -409.86295 -0.021979181 0.021075048 -0.079460791 -0.0075517996 -409.86295 0 457600 -409.86295 -409.86295 -0.0016036158 -0.0011698795 -0.0016735751 -0.0019673926 -409.86295 0 457700 -409.86295 -409.86295 -1.0815371e-06 1.9684761e-05 -5.8186849e-06 -1.7110687e-05 -409.86295 0 457744 -409.86295 -409.86295 -2.0818307e-08 1.5772698e-08 -3.6372052e-07 2.854929e-07 -409.86295 0 Loop time of 0.590655 on 1 procs for 644 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.862414928 -409.862948395 -409.862948395 Force two-norm initial, final = 0.335706 4.31919e-10 Force max component initial, final = 0.321366 3.11638e-10 Final line search alpha, max atom move = 1 3.11638e-10 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49212 | 0.49212 | 0.49212 | 0.0 | 83.32 Neigh | 0.018381 | 0.018381 | 0.018381 | 0.0 | 3.11 Comm | 0.018962 | 0.018962 | 0.018962 | 0.0 | 3.21 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00072527 | 0.00072527 | 0.00072527 | 0.0 | 0.12 Other | | 0.06033 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 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 : 457744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457744 -409.85092 -409.85092 76.941078 -5.9867624 17.758965 219.05103 -409.85092 0 457800 -409.85107 -409.85107 -0.42329978 -0.93901932 1.3303353 -1.6612153 -409.85107 0 457900 -409.85107 -409.85107 -0.15518646 -1.3209426 -0.86690937 1.7222926 -409.85107 0 458000 -409.85107 -409.85107 -0.52725011 0.71269162 -1.0800697 -1.2143722 -409.85107 0 458100 -409.85107 -409.85107 -0.0071121452 -0.59140552 0.45665905 0.11341002 -409.85107 0 458200 -409.85107 -409.85107 0.0064190338 0.010964464 0.0059163274 0.0023763102 -409.85107 0 458300 -409.85107 -409.85107 1.5248825e-06 -4.0798497e-05 3.4750659e-05 1.0622485e-05 -409.85107 0 458400 -409.85107 -409.85107 1.3046067e-07 2.1028809e-07 1.2284642e-07 5.8247512e-08 -409.85107 0 458427 -409.85107 -409.85107 -6.3596546e-09 -1.0469087e-08 -4.3997858e-09 -4.2100915e-09 -409.85107 0 Loop time of 0.565128 on 1 procs for 683 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.850916126 -409.851072183 -409.851072183 Force two-norm initial, final = 0.193881 1.24663e-11 Force max component initial, final = 0.187682 8.97059e-12 Final line search alpha, max atom move = 1 8.97059e-12 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47908 | 0.47908 | 0.47908 | 0.0 | 84.77 Neigh | 0.010724 | 0.010724 | 0.010724 | 0.0 | 1.90 Comm | 0.017881 | 0.017881 | 0.017881 | 0.0 | 3.16 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.03 Modify | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.12 Other | | 0.05664 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 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 : 458427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458427 -409.85197 -409.85197 34.056225 30.913343 4.5524114 66.70292 -409.85197 0 458500 -409.85199 -409.85199 -0.22210136 0.07635498 -3.1353733 2.3927142 -409.85199 0 458600 -409.85199 -409.85199 0.047487724 0.025419174 0.086250364 0.030793633 -409.85199 0 458700 -409.85199 -409.85199 0.0080568159 0.0052178971 0.016568428 0.0023841222 -409.85199 0 458800 -409.85199 -409.85199 -0.00018019628 -0.00018179136 -0.000178466 -0.00018033148 -409.85199 0 458826 -409.85199 -409.85199 -4.7782078e-07 -4.3896502e-07 -4.3660149e-07 -5.5789581e-07 -409.85199 0 Loop time of 0.336803 on 1 procs for 399 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.851971366 -409.851986372 -409.851986372 Force two-norm initial, final = 0.0645417 6.26964e-09 Force max component initial, final = 0.0571546 1.48326e-09 Final line search alpha, max atom move = 1 1.48326e-09 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28721 | 0.28721 | 0.28721 | 0.0 | 85.27 Neigh | 0.0042937 | 0.0042937 | 0.0042937 | 0.0 | 1.27 Comm | 0.010511 | 0.010511 | 0.010511 | 0.0 | 3.12 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.03 Modify | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.12 Other | | 0.03429 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 458826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458826 -409.86524 -409.86524 -16.219123 54.298442 -9.3856274 -93.570183 -409.86524 0 458900 -409.86535 -409.86535 -0.51829203 -5.147771 1.4183641 2.1745308 -409.86535 0 459000 -409.86535 -409.86535 0.52461952 -0.54355308 2.9155015 -0.79808982 -409.86535 0 459100 -409.86535 -409.86535 1.0177263 0.20354061 2.2089506 0.64068788 -409.86535 0 459200 -409.86535 -409.86535 5.3926727e-05 -0.00091381741 -0.00024780899 0.0013234066 -409.86535 0 459300 -409.86535 -409.86535 -0.00015505041 -0.00014214633 -0.00015777427 -0.00016523062 -409.86535 0 459400 -409.86535 -409.86535 -1.5613318e-07 -3.6052604e-07 -5.8171076e-09 -1.0205638e-07 -409.86535 0 459427 -409.86535 -409.86535 5.6420189e-10 9.4989762e-10 -3.7709637e-09 4.5136718e-09 -409.86535 0 Loop time of 0.525983 on 1 procs for 601 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.865244735 -409.865350112 -409.865350112 Force two-norm initial, final = 0.104069 8.99102e-12 Force max component initial, final = 0.0801779 3.86772e-12 Final line search alpha, max atom move = 1 3.86772e-12 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44421 | 0.44421 | 0.44421 | 0.0 | 84.45 Neigh | 0.010959 | 0.010959 | 0.010959 | 0.0 | 2.08 Comm | 0.0164 | 0.0164 | 0.0164 | 0.0 | 3.12 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00061774 | 0.00061774 | 0.00061774 | 0.0 | 0.12 Other | | 0.05369 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 459427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459427 -409.88997 -409.88997 -84.954574 41.96751 -27.882493 -268.94874 -409.88997 0 459500 -409.89042 -409.89042 39.194769 34.385495 62.727388 20.471423 -409.89042 0 459600 -409.89043 -409.89043 0.68266106 0.55838967 1.0180906 0.47150289 -409.89043 0 459700 -409.89043 -409.89043 -0.02860028 -0.046164676 0.064018261 -0.10365442 -409.89043 0 459800 -409.89043 -409.89043 -0.0020378091 -0.00037027587 -0.0032021095 -0.002541042 -409.89043 0 459900 -409.89043 -409.89043 1.8624252e-06 8.7507291e-06 -6.1032823e-06 2.9398289e-06 -409.89043 0 459930 -409.89043 -409.89043 5.8752921e-07 -3.491576e-06 -1.5211858e-05 2.0466022e-05 -409.89043 0 Loop time of 0.454872 on 1 procs for 503 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 = -409.889968339 -409.890426237 -409.890426237 Force two-norm initial, final = 0.251262 2.21656e-08 Force max component initial, final = 0.23045 1.75369e-08 Final line search alpha, max atom move = 1 1.75369e-08 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38072 | 0.38072 | 0.38072 | 0.0 | 83.70 Neigh | 0.011856 | 0.011856 | 0.011856 | 0.0 | 2.61 Comm | 0.014692 | 0.014692 | 0.014692 | 0.0 | 3.23 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.03 Modify | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.12 Other | | 0.04693 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 459930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459930 -409.92576 -409.92576 -153.7265 32.326888 -47.721763 -445.78464 -409.92576 0 460000 -409.9268 -409.9268 -0.73648011 0.49448451 2.4792231 -5.1831479 -409.9268 0 460100 -409.92682 -409.92682 -0.43244607 3.3238249 -2.41924 -2.2019231 -409.92682 0 460200 -409.92682 -409.92682 -1.0817554 -1.7066348 1.1045815 -2.6432129 -409.92682 0 460300 -409.92682 -409.92682 -0.14535006 -0.14971487 0.062669428 -0.34900476 -409.92682 0 460400 -409.92682 -409.92682 0.0012985368 -0.033379589 0.0017976725 0.035477526 -409.92682 0 460500 -409.92682 -409.92682 0.0010225038 0.00086346372 0.0010436458 0.0011604017 -409.92682 0 460600 -409.92682 -409.92682 4.1238345e-06 -5.232469e-05 7.3041682e-05 -8.3454887e-06 -409.92682 0 460700 -409.92682 -409.92682 1.4816364e-08 1.3198183e-07 -2.2854249e-07 1.4100975e-07 -409.92682 0 460794 -409.92682 -409.92682 6.896985e-09 4.6883294e-09 8.5612469e-09 7.4413787e-09 -409.92682 0 Loop time of 0.769489 on 1 procs for 864 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.925755783 -409.926816958 -409.926816958 Force two-norm initial, final = 0.407183 1.08621e-11 Force max component initial, final = 0.381941 7.33406e-12 Final line search alpha, max atom move = 1 7.33406e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63906 | 0.63906 | 0.63906 | 0.0 | 83.05 Neigh | 0.026202 | 0.026202 | 0.026202 | 0.0 | 3.41 Comm | 0.024905 | 0.024905 | 0.024905 | 0.0 | 3.24 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00096917 | 0.00096917 | 0.00096917 | 0.0 | 0.13 Other | | 0.0782 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 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 : 460794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460794 -409.97251 -409.97251 -199.2941 63.69257 -61.688347 -599.88654 -409.97251 0 460800 -409.9738 -409.9738 116.20122 54.893026 212.33777 81.372857 -409.9738 0 460900 -409.9743 -409.9743 0.95820612 -0.56713754 4.0274333 -0.58567742 -409.9743 0 461000 -409.9743 -409.9743 0.11053471 0.15768408 0.10583886 0.068081183 -409.9743 0 461100 -409.9743 -409.9743 0.16648869 0.28539974 0.081247878 0.13281846 -409.9743 0 461200 -409.9743 -409.9743 0.00076917113 0.00089996053 -0.0035930888 0.0050006417 -409.9743 0 461300 -409.9743 -409.9743 2.2003542e-06 8.1393274e-06 4.5562881e-05 -4.7101146e-05 -409.9743 0 461399 -409.9743 -409.9743 3.6637563e-08 4.6512476e-07 5.8885605e-07 -9.4406812e-07 -409.9743 0 Loop time of 0.542647 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 = -409.972511099 -409.974303273 -409.974303273 Force two-norm initial, final = 0.545916 1.0586e-09 Force max component initial, final = 0.513899 8.08804e-10 Final line search alpha, max atom move = 1 8.08804e-10 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44581 | 0.44581 | 0.44581 | 0.0 | 82.15 Neigh | 0.023684 | 0.023684 | 0.023684 | 0.0 | 4.36 Comm | 0.017927 | 0.017927 | 0.017927 | 0.0 | 3.30 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.12 Other | | 0.05449 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 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 : 461399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461399 -410.02939 -410.02939 -219.95462 122.64115 -68.527841 -713.97719 -410.02939 0 461400 -410.02951 -410.02951 212.98147 319.60139 236.27786 83.065162 -410.02951 0 461500 -410.03186 -410.03186 -2.5136026 -12.520509 -6.1468769 11.126578 -410.03186 0 461600 -410.03187 -410.03187 1.858744 1.2276011 2.8545749 1.494056 -410.03187 0 461700 -410.03187 -410.03187 0.037814658 0.052655944 -0.088131608 0.14891964 -410.03187 0 461785 -410.03187 -410.03187 -0.00043516081 -0.00035066416 -0.00051439036 -0.00044042791 -410.03187 0 Loop time of 0.351072 on 1 procs for 386 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 = -410.029389116 -410.031871667 -410.031871667 Force two-norm initial, final = 0.653104 7.98547e-07 Force max component initial, final = 0.611523 4.4049e-07 Final line search alpha, max atom move = 1 4.4049e-07 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2803 | 0.2803 | 0.2803 | 0.0 | 79.84 Neigh | 0.023862 | 0.023862 | 0.023862 | 0.0 | 6.80 Comm | 0.011892 | 0.011892 | 0.011892 | 0.0 | 3.39 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.11 Other | | 0.03455 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 461785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461785 -410.09404 -410.09404 -225.73119 175.75202 -71.517925 -781.42767 -410.09404 0 461800 -410.09662 -410.09662 53.097044 -117.72519 266.57213 10.444192 -410.09662 0 461900 -410.09701 -410.09701 -3.0227523 -13.788232 5.403534 -0.68355888 -410.09701 0 462000 -410.09702 -410.09702 -0.13658807 -0.61433964 0.14130853 0.06326691 -410.09702 0 462100 -410.09702 -410.09702 -0.091670106 0.087072173 -0.21485675 -0.14722574 -410.09702 0 462200 -410.09702 -410.09702 6.173686e-06 1.8771054e-05 1.3820582e-05 -1.4070578e-05 -410.09702 0 462300 -410.09702 -410.09702 -2.4122092e-07 3.8902482e-06 4.8964862e-06 -9.5103972e-06 -410.09702 0 462400 -410.09702 -410.09702 -1.2603697e-09 5.3936486e-09 -7.7947512e-09 -1.3800065e-09 -410.09702 0 462481 -410.09702 -410.09702 -3.721246e-09 -7.6662748e-10 -4.783937e-09 -5.6131736e-09 -410.09702 0 Loop time of 0.609903 on 1 procs for 696 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 = -410.094035574 -410.097022622 -410.097022622 Force two-norm initial, final = 0.720862 6.87146e-12 Force max component initial, final = 0.669158 4.80747e-12 Final line search alpha, max atom move = 1 4.80747e-12 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4947 | 0.4947 | 0.4947 | 0.0 | 81.11 Neigh | 0.033487 | 0.033487 | 0.033487 | 0.0 | 5.49 Comm | 0.020351 | 0.020351 | 0.020351 | 0.0 | 3.34 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.12 Other | | 0.06051 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 462481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462481 -410.16247 -410.16247 -221.26555 209.1667 -71.327691 -801.63567 -410.16247 0 462500 -410.16529 -410.16529 -121.54045 -39.918742 -258.89924 -65.80337 -410.16529 0 462600 -410.16565 -410.16565 -3.5457454 -7.2040056 -9.802395 6.3691646 -410.16565 0 462700 -410.16565 -410.16565 0.4330906 1.0469825 1.2015804 -0.94929112 -410.16565 0 462800 -410.16565 -410.16565 0.39109018 0.089653832 0.016724178 1.0668925 -410.16565 0 462900 -410.16565 -410.16565 5.6907614e-05 -0.00040429084 -0.00095939651 0.0015344102 -410.16565 0 462946 -410.16565 -410.16565 0.0039978707 0.0056300658 0.0041010851 0.0022624613 -410.16565 0 Loop time of 0.452061 on 1 procs for 465 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.162470842 -410.165653076 -410.165653076 Force two-norm initial, final = 0.744959 6.34588e-06 Force max component initial, final = 0.686322 4.81818e-06 Final line search alpha, max atom move = 1 4.81818e-06 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35445 | 0.35445 | 0.35445 | 0.0 | 78.41 Neigh | 0.036634 | 0.036634 | 0.036634 | 0.0 | 8.10 Comm | 0.01597 | 0.01597 | 0.01597 | 0.0 | 3.53 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.11 Other | | 0.04438 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 462946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462946 -410.22928 -410.22928 -204.08239 224.46785 -66.160767 -770.55426 -410.22928 0 463000 -410.23215 -410.23215 -10.447601 -20.873454 -17.891319 7.4219711 -410.23215 0 463100 -410.23224 -410.23224 -0.4452316 -0.43473659 -5.1035693 4.2026111 -410.23224 0 463200 -410.23224 -410.23224 0.29709713 0.13959586 -1.1405436 1.8922391 -410.23224 0 463300 -410.23224 -410.23224 -0.06549609 -0.074922631 -0.060153778 -0.06141186 -410.23224 0 463400 -410.23224 -410.23224 -0.00186907 -0.0081120145 0.0016315255 0.00087327904 -410.23224 0 463500 -410.23224 -410.23224 -0.00032910462 -0.0028177687 0.0031738757 -0.0013434208 -410.23224 0 463600 -410.23224 -410.23224 -6.5228113e-05 -0.00010789726 -8.5461717e-05 -2.3253586e-06 -410.23224 0 463643 -410.23224 -410.23224 2.6923903e-05 5.1348388e-05 -1.1543114e-05 4.0966434e-05 -410.23224 0 Loop time of 0.642807 on 1 procs for 697 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.229282533 -410.232236924 -410.232236924 Force two-norm initial, final = 0.720592 7.13771e-08 Force max component initial, final = 0.659583 4.39347e-08 Final line search alpha, max atom move = 1 4.39347e-08 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51419 | 0.51419 | 0.51419 | 0.0 | 79.99 Neigh | 0.042316 | 0.042316 | 0.042316 | 0.0 | 6.58 Comm | 0.021672 | 0.021672 | 0.021672 | 0.0 | 3.37 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.11 Other | | 0.06376 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 463643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463643 -410.28789 -410.28789 -171.8777 216.73962 -56.457735 -675.91499 -410.28789 0 463700 -410.29005 -410.29005 -8.2956452 -8.9445433 -24.079667 8.1372744 -410.29005 0 463800 -410.29014 -410.29014 3.8919618 0.010923808 3.6293308 8.0356307 -410.29014 0 463900 -410.29014 -410.29014 0.27707762 0.65515433 0.57847111 -0.40239257 -410.29014 0 464000 -410.29014 -410.29014 0.00083241391 0.0043860203 0.0042314296 -0.0061202082 -410.29014 0 464100 -410.29014 -410.29014 2.4087288e-05 3.7287684e-05 0.00019176527 -0.00015679109 -410.29014 0 464200 -410.29014 -410.29014 -1.8178565e-07 -2.0647454e-07 -1.3293511e-07 -2.059473e-07 -410.29014 0 464209 -410.29014 -410.29014 2.6929778e-08 2.4831742e-08 2.6013858e-09 5.3356206e-08 -410.29014 0 Loop time of 0.453066 on 1 procs for 566 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.287888358 -410.290141522 -410.290141522 Force two-norm initial, final = 0.635859 5.92983e-11 Force max component initial, final = 0.57847 4.56731e-11 Final line search alpha, max atom move = 1 4.56731e-11 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36609 | 0.36609 | 0.36609 | 0.0 | 80.80 Neigh | 0.027664 | 0.027664 | 0.027664 | 0.0 | 6.11 Comm | 0.015353 | 0.015353 | 0.015353 | 0.0 | 3.39 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00057006 | 0.00057006 | 0.00057006 | 0.0 | 0.13 Other | | 0.04328 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 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 : 464209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464209 -410.33111 -410.33111 -122.22533 181.05779 -44.400734 -503.33303 -410.33111 0 464300 -410.33232 -410.33232 -9.7868046 -32.906368 -0.10662828 3.6525824 -410.33232 0 464400 -410.33233 -410.33233 1.2734246 1.4480179 -0.51370474 2.8859606 -410.33233 0 464500 -410.33233 -410.33233 0.5273015 0.35928045 1.0714938 0.15113022 -410.33233 0 464600 -410.33233 -410.33233 0.66767093 0.40915444 0.85753663 0.73632171 -410.33233 0 464676 -410.33233 -410.33233 -0.0052750295 -0.051370989 0.011817588 0.023728313 -410.33233 0 Loop time of 0.402032 on 1 procs for 467 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 = -410.331106041 -410.332329654 -410.332329654 Force two-norm initial, final = 0.477928 4.96199e-05 Force max component initial, final = 0.430706 4.39448e-05 Final line search alpha, max atom move = 1 4.39448e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32257 | 0.32257 | 0.32257 | 0.0 | 80.23 Neigh | 0.026614 | 0.026614 | 0.026614 | 0.0 | 6.62 Comm | 0.013455 | 0.013455 | 0.013455 | 0.0 | 3.35 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.11 Other | | 0.03887 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 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 : 464676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464676 -410.35247 -410.35247 -56.595576 116.69637 -32.649663 -253.83343 -410.35247 0 464700 -410.35274 -410.35274 11.218964 -0.10225937 9.8155863 23.943565 -410.35274 0 464800 -410.35278 -410.35278 5.6299522 2.8832568 8.0260208 5.9805788 -410.35278 0 464900 -410.35278 -410.35278 -1.7518468 -2.8149505 -0.91345527 -1.5271347 -410.35278 0 465000 -410.35278 -410.35278 -0.077180823 -0.39139304 0.29623607 -0.1363855 -410.35278 0 465100 -410.35278 -410.35278 -0.00029537431 0.0078878977 -0.037799633 0.029025613 -410.35278 0 465200 -410.35278 -410.35278 1.0651746e-05 5.5602842e-06 -6.7499285e-05 9.3894238e-05 -410.35278 0 465300 -410.35278 -410.35278 6.7991146e-07 -2.9419956e-06 3.2895617e-06 1.6921684e-06 -410.35278 0 465385 -410.35278 -410.35278 8.9094646e-09 -8.9272746e-09 9.4585153e-09 2.6197153e-08 -410.35278 0 Loop time of 0.618732 on 1 procs for 709 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.352474298 -410.352784919 -410.352784919 Force two-norm initial, final = 0.249242 2.60652e-11 Force max component initial, final = 0.217185 2.24168e-11 Final line search alpha, max atom move = 1 2.24168e-11 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50911 | 0.50911 | 0.50911 | 0.0 | 82.28 Neigh | 0.025485 | 0.025485 | 0.025485 | 0.0 | 4.12 Comm | 0.020335 | 0.020335 | 0.020335 | 0.0 | 3.29 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.12 Other | | 0.06294 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 465385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465385 -410.3482 -410.3482 19.066131 32.03088 -21.203739 46.371253 -410.3482 0 465400 -410.34826 -410.34826 -2.7639505 -3.378166 -3.1062291 -1.8074565 -410.34826 0 465500 -410.34826 -410.34826 -2.2875136 -3.1458438 -1.8555248 -1.8611723 -410.34826 0 465600 -410.34826 -410.34826 -0.98328887 -0.90247828 -1.3004675 -0.74692084 -410.34826 0 465700 -410.34827 -410.34827 -0.94496805 -1.3792318 -0.97722641 -0.47844596 -410.34827 0 465800 -410.34827 -410.34827 0.15498216 0.18095911 -0.097071255 0.38105863 -410.34827 0 465900 -410.34827 -410.34827 0.057405742 -0.12860915 0.13178575 0.16904062 -410.34827 0 466000 -410.34827 -410.34827 0.092497664 0.085107111 0.12453418 0.067851695 -410.34827 0 466100 -410.34827 -410.34827 -0.19131197 -0.21436606 -0.15182407 -0.2077458 -410.34827 0 466200 -410.34827 -410.34827 0.00068874943 0.00056403894 0.00069743106 0.00080477829 -410.34827 0 466300 -410.34827 -410.34827 4.2001603e-06 -3.1670946e-05 -6.778414e-05 0.00011205557 -410.34827 0 466400 -410.34827 -410.34827 -1.9618982e-07 -5.9578432e-07 4.9789862e-07 -4.9068375e-07 -410.34827 0 466450 -410.34827 -410.34827 -6.6451765e-09 1.0087102e-08 -9.974421e-09 -2.004821e-08 -410.34827 0 Loop time of 0.895354 on 1 procs for 1065 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.348203068 -410.348265492 -410.348265492 Force two-norm initial, final = 0.0612899 2.71794e-11 Force max component initial, final = 0.0396743 1.71528e-11 Final line search alpha, max atom move = 1 1.71528e-11 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7655 | 0.7655 | 0.7655 | 0.0 | 85.50 Neigh | 0.0057802 | 0.0057802 | 0.0057802 | 0.0 | 0.65 Comm | 0.028304 | 0.028304 | 0.028304 | 0.0 | 3.16 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.03 Modify | 0.0011001 | 0.0011001 | 0.0011001 | 0.0 | 0.12 Other | | 0.0944 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 466450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466450 -410.31863 -410.31863 92.915081 -60.924182 -9.2754643 348.94489 -410.31863 0 466500 -410.3193 -410.3193 15.237288 21.773231 -10.801422 34.740055 -410.3193 0 466600 -410.31931 -410.31931 -0.70891346 -0.4065352 0.0049217538 -1.7251269 -410.31931 0 466700 -410.31932 -410.31932 -0.39424572 -0.025739945 -1.2647003 0.10770313 -410.31932 0 466800 -410.31932 -410.31932 -0.26007805 0.049978166 -0.71199996 -0.11821235 -410.31932 0 466900 -410.31932 -410.31932 -0.0011971244 -0.0014602261 -0.0052498404 0.0031186932 -410.31932 0 466978 -410.31932 -410.31932 -2.4060822e-05 -7.704545e-05 -4.2386689e-05 4.7249671e-05 -410.31932 0 Loop time of 0.449353 on 1 procs for 528 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.318625113 -410.319315476 -410.319315476 Force two-norm initial, final = 0.322057 3.10204e-07 Force max component initial, final = 0.298554 6.59308e-08 Final line search alpha, max atom move = 1 6.59308e-08 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37169 | 0.37169 | 0.37169 | 0.0 | 82.72 Neigh | 0.016927 | 0.016927 | 0.016927 | 0.0 | 3.77 Comm | 0.014809 | 0.014809 | 0.014809 | 0.0 | 3.30 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00050163 | 0.00050163 | 0.00050163 | 0.0 | 0.11 Other | | 0.04532 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 466978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466978 -410.26797 -410.26797 151.19754 -150.24526 3.1765576 600.66131 -410.26797 0 467000 -410.26967 -410.26967 45.374382 17.204526 70.777018 48.141604 -410.26967 0 467100 -410.26981 -410.26981 0.21915859 -1.4985318 2.236852 -0.080844424 -410.26981 0 467200 -410.26981 -410.26981 -1.4057113 -1.2155622 -2.0929913 -0.90858028 -410.26981 0 467300 -410.26981 -410.26981 0.32549735 0.22578774 0.42923522 0.3214691 -410.26981 0 467400 -410.26981 -410.26981 0.045150353 0.055774697 0.077227152 0.0024492095 -410.26981 0 467500 -410.26981 -410.26981 -0.00065664936 0.00011641996 0.0003563623 -0.0024427303 -410.26981 0 467600 -410.26981 -410.26981 -1.3600273e-06 -2.3056542e-06 -3.4426814e-06 1.6682536e-06 -410.26981 0 467700 -410.26981 -410.26981 2.6740833e-07 4.1234549e-07 1.9268973e-07 1.9718978e-07 -410.26981 0 467800 -410.26981 -410.26981 4.0643558e-09 3.484315e-09 3.5450395e-09 5.1637128e-09 -410.26981 0 467838 -410.26981 -410.26981 2.703804e-09 -4.4421546e-09 1.6806173e-08 -4.2526065e-09 -410.26981 0 Loop time of 0.723845 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 = -410.267966939 -410.269809398 -410.269809398 Force two-norm initial, final = 0.559083 1.54969e-11 Force max component initial, final = 0.513959 1.43817e-11 Final line search alpha, max atom move = 1 1.43817e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60519 | 0.60519 | 0.60519 | 0.0 | 83.61 Neigh | 0.020734 | 0.020734 | 0.020734 | 0.0 | 2.86 Comm | 0.023533 | 0.023533 | 0.023533 | 0.0 | 3.25 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.00087571 | 0.00087571 | 0.00087571 | 0.0 | 0.12 Other | | 0.07334 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 467838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467838 -410.20258 -410.20258 189.82953 -220.34806 17.734414 772.10224 -410.20258 0 467900 -410.20547 -410.20547 -13.747274 -39.203945 2.1404009 -4.1782762 -410.20547 0 468000 -410.20551 -410.20551 -0.55438318 -0.66146441 0.90442227 -1.9061074 -410.20551 0 468100 -410.20551 -410.20551 0.035259599 0.42422847 -0.40903722 0.090587549 -410.20551 0 468200 -410.20551 -410.20551 -0.153977 -0.43289357 -0.10654337 0.077505954 -410.20551 0 468300 -410.20551 -410.20551 -0.0038183193 -0.0045338399 -0.0065912002 -0.0003299178 -410.20551 0 468360 -410.20551 -410.20551 -4.6366189e-05 0.00040928805 -0.00055717775 8.7911348e-06 -410.20551 0 Loop time of 0.457429 on 1 procs for 522 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 = -410.202580477 -410.205514038 -410.205514038 Force two-norm initial, final = 0.724295 7.20006e-07 Force max component initial, final = 0.660732 4.76861e-07 Final line search alpha, max atom move = 1 4.76861e-07 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37265 | 0.37265 | 0.37265 | 0.0 | 81.47 Neigh | 0.0229 | 0.0229 | 0.0229 | 0.0 | 5.01 Comm | 0.015502 | 0.015502 | 0.015502 | 0.0 | 3.39 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.12 Other | | 0.04575 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 468360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468360 -410.12918 -410.12918 215.92232 -255.37746 34.165376 868.97904 -410.12918 0 468400 -410.13261 -410.13261 -9.3666018 -25.461574 -16.649785 14.011553 -410.13261 0 468500 -410.1328 -410.1328 -0.098792575 -0.53989065 0.15222318 0.091289752 -410.1328 0 468600 -410.1328 -410.1328 0.089936043 0.078413271 0.10680565 0.084589205 -410.1328 0 468700 -410.1328 -410.1328 0.016120838 0.002454028 0.0073867444 0.038521741 -410.1328 0 468800 -410.1328 -410.1328 1.6980251e-05 -0.00023320432 0.00035200955 -6.7864481e-05 -410.1328 0 468900 -410.1328 -410.1328 5.6979934e-08 1.2206456e-06 -9.5405193e-07 -9.5653884e-08 -410.1328 0 469000 -410.1328 -410.1328 -2.1445951e-09 6.989834e-08 -3.0083769e-08 -4.6248356e-08 -410.1328 0 469008 -410.1328 -410.1328 2.2093299e-08 1.8268946e-08 -1.7245899e-09 4.973554e-08 -410.1328 0 Loop time of 0.56524 on 1 procs for 648 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 = -410.129180789 -410.132795679 -410.132795679 Force two-norm initial, final = 0.81707 4.55074e-11 Force max component initial, final = 0.743744 4.25588e-11 Final line search alpha, max atom move = 1 4.25588e-11 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46121 | 0.46121 | 0.46121 | 0.0 | 81.60 Neigh | 0.028248 | 0.028248 | 0.028248 | 0.0 | 5.00 Comm | 0.018753 | 0.018753 | 0.018753 | 0.0 | 3.32 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.03 Modify | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.11 Other | | 0.05622 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 469008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469008 -410.09119 -410.09119 179.35475 47.719164 -34.38789 524.73296 -410.09119 0 469100 -410.09237 -410.09237 4.2407446 11.504556 -1.0492761 2.2669537 -410.09237 0 469200 -410.09237 -410.09237 -0.35376035 -0.93317486 1.0009622 -1.1290684 -410.09237 0 469300 -410.09237 -410.09237 -0.065660717 -0.1867926 0.1252445 -0.13543405 -410.09237 0 469400 -410.09237 -410.09237 -0.0065285941 -0.098005243 0.077036302 0.0013831595 -410.09237 0 469408 -410.09237 -410.09237 -0.084098243 -0.13802671 -0.078148175 -0.036119845 -410.09237 0 Loop time of 0.355103 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 = -410.091194891 -410.09237487 -410.09237487 Force two-norm initial, final = 0.473648 0.000142306 Force max component initial, final = 0.449186 0.000118174 Final line search alpha, max atom move = 1 0.000118174 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28983 | 0.28983 | 0.28983 | 0.0 | 81.62 Neigh | 0.017241 | 0.017241 | 0.017241 | 0.0 | 4.86 Comm | 0.011869 | 0.011869 | 0.011869 | 0.0 | 3.34 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.11 Other | | 0.03569 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 469408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469408 -410.0101 -410.0101 255.96833 -237.54157 35.478078 969.96849 -410.0101 0 469500 -410.01434 -410.01434 -8.280863 -6.2000708 -0.90749528 -17.735023 -410.01434 0 469600 -410.01435 -410.01435 0.59548288 0.45782548 -0.26674232 1.5953655 -410.01435 0 469700 -410.01435 -410.01435 0.60204378 -0.5922527 1.0749641 1.3234199 -410.01435 0 469800 -410.01435 -410.01435 -0.013418534 -0.11284598 -0.020864472 0.093454849 -410.01435 0 469900 -410.01435 -410.01435 -0.00709339 -0.01055595 0.078023707 -0.088747927 -410.01435 0 470000 -410.01435 -410.01435 -9.5576441e-05 -9.2971784e-05 7.4630731e-05 -0.00026838827 -410.01435 0 470093 -410.01435 -410.01435 2.3275932e-07 9.8735606e-08 7.7176654e-07 -1.722242e-07 -410.01435 0 Loop time of 0.599998 on 1 procs for 685 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.010099386 -410.014349996 -410.014349996 Force two-norm initial, final = 0.899661 3.94925e-09 Force max component initial, final = 0.830438 8.08976e-10 Final line search alpha, max atom move = 1 8.08976e-10 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49559 | 0.49559 | 0.49559 | 0.0 | 82.60 Neigh | 0.023058 | 0.023058 | 0.023058 | 0.0 | 3.84 Comm | 0.019707 | 0.019707 | 0.019707 | 0.0 | 3.28 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 0.12 Other | | 0.06081 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 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 : 470093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470093 -409.93736 -409.93736 267.2693 -194.76812 44.802019 951.77399 -409.93736 0 470100 -409.94025 -409.94025 -22.600482 -71.397397 -35.176093 38.772046 -409.94025 0 470200 -409.94127 -409.94127 -2.1564079 -2.2008445 -8.8951701 4.6267909 -409.94127 0 470300 -409.94128 -409.94128 -1.2597842 0.17322122 -2.9745902 -0.97798353 -409.94128 0 470400 -409.94128 -409.94128 -0.7237325 -0.58485162 -1.6816962 0.095350332 -409.94128 0 470500 -409.94128 -409.94128 -0.31122918 -0.20140579 -0.41935393 -0.31292782 -409.94128 0 470600 -409.94128 -409.94128 0.019811311 0.0065928403 0.030793767 0.022047327 -409.94128 0 470700 -409.94128 -409.94128 -0.058832559 -0.08078315 -0.041888693 -0.053825834 -409.94128 0 470800 -409.94128 -409.94128 -2.9555153e-05 -0.0067703524 0.0072380386 -0.00055635163 -409.94128 0 470900 -409.94128 -409.94128 -1.1835337e-06 -7.2795819e-07 -1.5130136e-06 -1.3096294e-06 -409.94128 0 470930 -409.94128 -409.94128 2.1324692e-06 7.2927031e-07 -1.5220588e-06 7.1901961e-06 -409.94128 0 Loop time of 0.721307 on 1 procs for 837 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.937363866 -409.941280813 -409.941280813 Force two-norm initial, final = 0.873869 6.34771e-09 Force max component initial, final = 0.815034 6.15621e-09 Final line search alpha, max atom move = 1 6.15621e-09 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58856 | 0.58856 | 0.58856 | 0.0 | 81.60 Neigh | 0.036403 | 0.036403 | 0.036403 | 0.0 | 5.05 Comm | 0.024592 | 0.024592 | 0.024592 | 0.0 | 3.41 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00081253 | 0.00081253 | 0.00081253 | 0.0 | 0.11 Other | | 0.07078 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 470930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470930 -409.87388 -409.87388 265.06205 -134.18276 45.826793 883.54211 -409.87388 0 471000 -409.8771 -409.8771 0.25605587 -3.1196045 0.75915044 3.1286217 -409.8771 0 471100 -409.87713 -409.87713 -0.47559113 -0.26533408 -0.74082554 -0.42061378 -409.87713 0 471200 -409.87713 -409.87713 -0.011137497 -0.059574448 0.0021061601 0.024055797 -409.87713 0 471300 -409.87713 -409.87713 -1.139752e-05 -1.5783042e-05 -1.335015e-05 -5.0593694e-06 -409.87713 0 471400 -409.87713 -409.87713 -5.9458632e-08 -3.5999067e-08 -8.9445805e-08 -5.2931023e-08 -409.87713 0 471485 -409.87713 -409.87713 -2.7574515e-09 -3.5497513e-09 -4.3165778e-10 -4.2909455e-09 -409.87713 0 Loop time of 0.500068 on 1 procs for 555 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.873875362 -409.87712984 -409.87712984 Force two-norm initial, final = 0.802631 5.7192e-12 Force max component initial, final = 0.756778 3.67487e-12 Final line search alpha, max atom move = 1 3.67487e-12 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41062 | 0.41062 | 0.41062 | 0.0 | 82.11 Neigh | 0.021859 | 0.021859 | 0.021859 | 0.0 | 4.37 Comm | 0.01657 | 0.01657 | 0.01657 | 0.0 | 3.31 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 0.11 Other | | 0.05035 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 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 : 471485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471485 -409.82167 -409.82167 242.81323 -77.566712 38.272874 767.73352 -409.82167 0 471500 -409.82374 -409.82374 -43.155191 -142.53414 13.907744 -0.83917589 -409.82374 0 471600 -409.82406 -409.82406 3.990784 2.3237099 4.5784783 5.0701637 -409.82406 0 471700 -409.82406 -409.82406 0.63210351 0.60962752 0.0026588677 1.2840242 -409.82406 0 471800 -409.82406 -409.82406 0.90141995 0.023086782 0.81032173 1.8708513 -409.82406 0 471900 -409.82406 -409.82406 0.00547926 -0.025260425 0.02679838 0.014899825 -409.82406 0 472000 -409.82406 -409.82406 0.0060954971 0.0068127565 0.0066046501 0.0048690848 -409.82406 0 472100 -409.82406 -409.82406 7.0859309e-05 4.5810157e-05 0.00013588729 3.0880478e-05 -409.82406 0 472200 -409.82406 -409.82406 3.45444e-07 2.4286853e-06 -2.2193783e-06 8.2702494e-07 -409.82406 0 472300 -409.82406 -409.82406 -8.4702484e-09 -1.7676163e-08 -9.1528417e-09 1.4182592e-09 -409.82406 0 472304 -409.82406 -409.82406 -4.0713504e-09 -3.6896287e-09 -4.6237875e-09 -3.9006349e-09 -409.82406 0 Loop time of 0.699264 on 1 procs for 819 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.821665013 -409.824064505 -409.824064505 Force two-norm initial, final = 0.692011 7.07827e-12 Force max component initial, final = 0.657738 3.9622e-12 Final line search alpha, max atom move = 1 3.9622e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57687 | 0.57687 | 0.57687 | 0.0 | 82.50 Neigh | 0.029372 | 0.029372 | 0.029372 | 0.0 | 4.20 Comm | 0.023018 | 0.023018 | 0.023018 | 0.0 | 3.29 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.03 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.12 Other | | 0.06901 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 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 : 472304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472304 -409.78116 -409.78116 199.3279 -45.37373 24.868531 618.48891 -409.78116 0 472400 -409.78267 -409.78267 -11.509571 -5.5791989 -11.493692 -17.455823 -409.78267 0 472500 -409.78268 -409.78268 -3.7750792 -4.7418778 -4.4979988 -2.085361 -409.78268 0 472600 -409.78269 -409.78269 -0.79672886 -0.59399937 -0.61104562 -1.1851416 -409.78269 0 472700 -409.78269 -409.78269 -0.26361218 -0.12016947 -1.1112848 0.44061775 -409.78269 0 472800 -409.78269 -409.78269 -0.011092441 -0.014794049 -0.0027847403 -0.015698534 -409.78269 0 472900 -409.78269 -409.78269 -0.0006678468 -0.00070866354 -0.00018139355 -0.0011134833 -409.78269 0 472911 -409.78269 -409.78269 0.00074029253 0.00077054671 -0.00044180253 0.0018921334 -409.78269 0 Loop time of 0.567284 on 1 procs for 607 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.781162233 -409.782690321 -409.782690321 Force two-norm initial, final = 0.55506 1.80237e-06 Force max component initial, final = 0.52999 1.62129e-06 Final line search alpha, max atom move = 1 1.62129e-06 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46078 | 0.46078 | 0.46078 | 0.0 | 81.22 Neigh | 0.030453 | 0.030453 | 0.030453 | 0.0 | 5.37 Comm | 0.018694 | 0.018694 | 0.018694 | 0.0 | 3.30 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00066614 | 0.00066614 | 0.00066614 | 0.0 | 0.12 Other | | 0.05657 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 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 : 472911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472911 -409.75222 -409.75222 143.1691 -35.860265 11.312072 454.0555 -409.75222 0 473000 -409.75301 -409.75301 -3.5147652 -2.7638586 -6.0151262 -1.7653109 -409.75301 0 473100 -409.75302 -409.75302 -4.9948741 -4.8996919 -5.1302847 -4.9546457 -409.75302 0 473200 -409.75302 -409.75302 0.001839111 0.081716172 0.10359212 -0.17979096 -409.75302 0 473300 -409.75302 -409.75302 0.00081180876 -0.0014613844 -0.0026749023 0.0065717129 -409.75302 0 473400 -409.75302 -409.75302 1.1045543e-06 1.6951942e-06 2.5208371e-06 -9.0236844e-07 -409.75302 0 473500 -409.75302 -409.75302 -3.4243264e-09 -1.1254297e-09 -4.9633143e-09 -4.1842351e-09 -409.75302 0 473521 -409.75302 -409.75302 -7.7319947e-10 -2.8383652e-10 6.2758123e-09 -8.3115742e-09 -409.75302 0 Loop time of 0.523091 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 = -409.752218363 -409.753016939 -409.753016939 Force two-norm initial, final = 0.406384 9.03173e-12 Force max component initial, final = 0.389155 7.12321e-12 Final line search alpha, max atom move = 1 7.12321e-12 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43609 | 0.43609 | 0.43609 | 0.0 | 83.37 Neigh | 0.017048 | 0.017048 | 0.017048 | 0.0 | 3.26 Comm | 0.016823 | 0.016823 | 0.016823 | 0.0 | 3.22 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00062633 | 0.00062633 | 0.00062633 | 0.0 | 0.12 Other | | 0.05238 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 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 : 473521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473521 -409.73523 -409.73523 88.78166 -25.042084 3.8365258 287.55054 -409.73523 0 473600 -409.73553 -409.73553 0.57777116 -4.4304776 6.0571702 0.10662083 -409.73553 0 473700 -409.73553 -409.73553 0.30449594 0.52391473 0.024548587 0.3650245 -409.73553 0 473800 -409.73553 -409.73553 -0.11714281 -0.072751788 -0.19157167 -0.087104966 -409.73553 0 473900 -409.73553 -409.73553 -0.01876671 -0.020090409 -0.018604718 -0.017605004 -409.73553 0 474000 -409.73553 -409.73553 -0.0015161256 -0.0015323379 -0.001844429 -0.0011716099 -409.73553 0 474100 -409.73553 -409.73553 -3.1065457e-06 -4.962598e-06 1.813761e-05 -2.249465e-05 -409.73553 0 474191 -409.73553 -409.73553 -6.3245461e-08 -6.680193e-08 -1.1478039e-07 -8.1540618e-09 -409.73553 0 Loop time of 0.547417 on 1 procs for 670 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.735230735 -409.735528875 -409.735528875 Force two-norm initial, final = 0.256163 3.03411e-10 Force max component initial, final = 0.246482 9.83966e-11 Final line search alpha, max atom move = 1 9.83966e-11 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46217 | 0.46217 | 0.46217 | 0.0 | 84.43 Neigh | 0.012823 | 0.012823 | 0.012823 | 0.0 | 2.34 Comm | 0.017132 | 0.017132 | 0.017132 | 0.0 | 3.13 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.12 Other | | 0.05452 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 474191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474191 -409.73104 -409.73104 45.621583 8.8818516 3.0000499 124.98285 -409.73104 0 474200 -409.73108 -409.73108 -29.502132 25.518436 -58.407927 -55.616906 -409.73108 0 474300 -409.73109 -409.73109 0.53392661 1.8719926 0.69421792 -0.96443066 -409.73109 0 474400 -409.73109 -409.73109 0.49140909 0.58573852 0.19790526 0.6905835 -409.73109 0 474500 -409.73109 -409.73109 0.025441628 0.067219856 -0.033165368 0.042270395 -409.73109 0 474600 -409.73109 -409.73109 -0.00030126592 -0.0030675218 -0.0077905814 0.0099543055 -409.73109 0 474700 -409.73109 -409.73109 0.00018908742 0.0014901172 -0.0019166473 0.00099379233 -409.73109 0 474800 -409.73109 -409.73109 -1.4514054e-06 -1.9112595e-05 -3.171151e-06 1.792953e-05 -409.73109 0 474900 -409.73109 -409.73109 -7.1812363e-08 -3.0877617e-07 2.9798871e-07 -2.0464962e-07 -409.73109 0 475000 -409.73109 -409.73109 -3.4200943e-10 3.126795e-09 5.9817588e-09 -1.0134582e-08 -409.73109 0 475018 -409.73109 -409.73109 5.7433898e-09 8.8728626e-09 7.6717192e-10 7.590135e-09 -409.73109 0 Loop time of 0.691906 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 = -409.73104281 -409.731090123 -409.731090123 Force two-norm initial, final = 0.110021 1.04138e-11 Force max component initial, final = 0.107141 7.60654e-12 Final line search alpha, max atom move = 1 7.60654e-12 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59175 | 0.59175 | 0.59175 | 0.0 | 85.53 Neigh | 0.006762 | 0.006762 | 0.006762 | 0.0 | 0.98 Comm | 0.021499 | 0.021499 | 0.021499 | 0.0 | 3.11 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.03 Modify | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 0.12 Other | | 0.07088 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 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 : 475018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475018 -409.73979 -409.73979 4.7977362 48.974051 3.7597035 -38.340546 -409.73979 0 475100 -409.73983 -409.73983 -0.37825203 -2.2206988 0.57391044 0.51203226 -409.73983 0 475200 -409.73983 -409.73983 -0.21618799 -0.52076668 0.47927201 -0.60706931 -409.73983 0 475300 -409.73983 -409.73983 -0.057193856 -0.61458614 0.58963991 -0.14663533 -409.73983 0 475400 -409.73983 -409.73983 -0.026276076 -0.073377353 0.0083872747 -0.013838149 -409.73983 0 475500 -409.73983 -409.73983 0.00018008103 0.00014830363 0.00056104605 -0.00016910658 -409.73983 0 475600 -409.73983 -409.73983 -5.535289e-09 -1.3736033e-06 -7.8486192e-07 2.1418594e-06 -409.73983 0 475700 -409.73983 -409.73983 3.8761076e-09 -1.9513227e-10 2.0954355e-08 -9.1309e-09 -409.73983 0 475726 -409.73983 -409.73983 -1.3005526e-09 -1.1977081e-08 7.097228e-09 9.7819479e-10 -409.73983 0 Loop time of 0.595214 on 1 procs for 708 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.739793047 -409.739829205 -409.739829205 Force two-norm initial, final = 0.0601358 1.4584e-11 Force max component initial, final = 0.0419845 1.02674e-11 Final line search alpha, max atom move = 1 1.02674e-11 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51001 | 0.51001 | 0.51001 | 0.0 | 85.69 Neigh | 0.004992 | 0.004992 | 0.004992 | 0.0 | 0.84 Comm | 0.018464 | 0.018464 | 0.018464 | 0.0 | 3.10 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.02 Modify | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.12 Other | | 0.06092 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 475726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475726 -409.76048 -409.76048 -49.886122 62.178792 0.23776357 -212.07492 -409.76048 0 475800 -409.76075 -409.76075 -0.62757933 -0.22693951 -1.0708852 -0.58491323 -409.76075 0 475900 -409.76075 -409.76075 0.010341298 0.19699954 0.50395729 -0.66993294 -409.76075 0 476000 -409.76075 -409.76075 0.0022812561 0.00054756916 0.0026518748 0.0036443243 -409.76075 0 476100 -409.76075 -409.76075 -1.8361598e-05 4.5566091e-07 -1.3849611e-06 -5.4155493e-05 -409.76075 0 476200 -409.76075 -409.76075 2.0484612e-08 2.4619506e-08 1.2089044e-08 2.4745286e-08 -409.76075 0 476271 -409.76075 -409.76075 3.5857009e-09 2.73564e-09 6.7756229e-09 1.2458397e-09 -409.76075 0 Loop time of 0.462293 on 1 procs for 545 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 = -409.760478317 -409.760753629 -409.760753629 Force two-norm initial, final = 0.201987 7.52534e-12 Force max component initial, final = 0.181807 5.80831e-12 Final line search alpha, max atom move = 1 5.80831e-12 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38942 | 0.38942 | 0.38942 | 0.0 | 84.24 Neigh | 0.011108 | 0.011108 | 0.011108 | 0.0 | 2.40 Comm | 0.014568 | 0.014568 | 0.014568 | 0.0 | 3.15 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.12 Other | | 0.04653 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15637 ave 15637 max 15637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15637 Ave neighs/atom = 134.802 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 : 476271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476271 -409.79198 -409.79198 -118.38947 53.20321 -10.413629 -397.95798 -409.79198 0 476300 -409.79272 -409.79272 37.865593 59.184179 61.23505 -6.8224489 -409.79272 0 476400 -409.79277 -409.79277 1.242698 4.8176729 0.0088829431 -1.0984619 -409.79277 0 476500 -409.79278 -409.79278 0.0816419 -0.039279028 0.19804195 0.086162777 -409.79278 0 476600 -409.79278 -409.79278 0.0061912513 -0.10248362 -0.11194337 0.23300075 -409.79278 0 476700 -409.79278 -409.79278 -0.0037697947 -0.00052706142 -0.0055099694 -0.0052723532 -409.79278 0 476800 -409.79278 -409.79278 8.6632347e-08 1.1557419e-05 8.4181955e-06 -1.9715717e-05 -409.79278 0 476900 -409.79278 -409.79278 -2.5293847e-09 -4.047402e-10 4.0878388e-09 -1.1271253e-08 -409.79278 0 476951 -409.79278 -409.79278 1.7343777e-09 4.906378e-09 -3.2289518e-09 3.5257068e-09 -409.79278 0 Loop time of 0.624284 on 1 procs for 680 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.791981876 -409.792775738 -409.792775738 Force two-norm initial, final = 0.362644 1.03135e-11 Force max component initial, final = 0.341143 4.20525e-12 Final line search alpha, max atom move = 1 4.20525e-12 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49624 | 0.49624 | 0.49624 | 0.0 | 79.49 Neigh | 0.045854 | 0.045854 | 0.045854 | 0.0 | 7.35 Comm | 0.021082 | 0.021082 | 0.021082 | 0.0 | 3.38 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.03 Modify | 0.00071621 | 0.00071621 | 0.00071621 | 0.0 | 0.11 Other | | 0.06022 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 476951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476951 -409.83425 -409.83425 -187.411 49.598623 -25.452278 -586.37935 -409.83425 0 477000 -409.8358 -409.8358 48.644055 81.97724 63.455655 0.49927025 -409.8358 0 477100 -409.83583 -409.83583 0.589494 1.6843421 -0.47282479 0.55696464 -409.83583 0 477200 -409.83584 -409.83584 -1.4881673 -0.72463769 -3.1106252 -0.62923895 -409.83584 0 477300 -409.83584 -409.83584 -0.041649789 -0.2364906 0.3995026 -0.28796136 -409.83584 0 477400 -409.83584 -409.83584 -0.0026861475 -0.0065065318 -0.017499307 0.015947396 -409.83584 0 477482 -409.83584 -409.83584 -0.01378349 0.010051097 -0.022513023 -0.028888543 -409.83584 0 Loop time of 0.465996 on 1 procs for 531 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 = -409.834250014 -409.835835602 -409.835835602 Force two-norm initial, final = 0.528472 3.29372e-05 Force max component initial, final = 0.502606 2.4763e-05 Final line search alpha, max atom move = 1 2.4763e-05 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37856 | 0.37856 | 0.37856 | 0.0 | 81.24 Neigh | 0.026582 | 0.026582 | 0.026582 | 0.0 | 5.70 Comm | 0.015287 | 0.015287 | 0.015287 | 0.0 | 3.28 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 0.11 Other | | 0.04497 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 Neighbor list builds = 61 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 : 477482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477482 -409.8879 -409.8879 -240.84582 69.937785 -38.081447 -754.39379 -409.8879 0 477500 -409.89016 -409.89016 -216.44011 -395.29615 -148.33449 -105.6897 -409.89016 0 477600 -409.89044 -409.89044 1.5019457 -0.26137381 1.9891198 2.7780912 -409.89044 0 477700 -409.89044 -409.89044 0.22691513 0.21593724 0.23393761 0.23087055 -409.89044 0 477800 -409.89044 -409.89044 0.10950666 0.26767845 -0.10961812 0.17045966 -409.89044 0 477900 -409.89044 -409.89044 -0.00045822075 -0.0008960682 -0.0013916412 0.00091304711 -409.89044 0 478000 -409.89044 -409.89044 -3.3752558e-06 8.2160568e-07 -7.7601028e-06 -3.1872702e-06 -409.89044 0 478100 -409.89044 -409.89044 -1.2858326e-08 -1.7440444e-08 -2.7812412e-08 6.6778775e-09 -409.89044 0 478161 -409.89044 -409.89044 -4.1830658e-09 -1.3638846e-08 -1.5767196e-09 2.6663687e-09 -409.89044 0 Loop time of 0.60269 on 1 procs for 679 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.887903806 -409.890439491 -409.890439491 Force two-norm initial, final = 0.678409 1.29463e-11 Force max component initial, final = 0.646502 1.16846e-11 Final line search alpha, max atom move = 1 1.16846e-11 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49846 | 0.49846 | 0.49846 | 0.0 | 82.71 Neigh | 0.023743 | 0.023743 | 0.023743 | 0.0 | 3.94 Comm | 0.019397 | 0.019397 | 0.019397 | 0.0 | 3.22 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.11 Other | | 0.06028 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 478161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478161 -409.95278 -409.95278 -269.45902 111.75336 -43.441987 -876.68842 -409.95278 0 478200 -409.95599 -409.95599 6.1018269 -15.499828 -51.591707 85.397016 -409.95599 0 478300 -409.9562 -409.9562 0.97870334 -10.477859 6.1732582 7.2407109 -409.9562 0 478400 -409.9562 -409.9562 0.85215175 0.49570636 0.75781972 1.3029292 -409.9562 0 478500 -409.9562 -409.9562 -0.061357985 0.12570028 -0.19025321 -0.11952102 -409.9562 0 478600 -409.9562 -409.9562 0.01006384 0.01672941 0.02811027 -0.01464816 -409.9562 0 478700 -409.9562 -409.9562 0.00058015761 0.00032079266 0.00052458105 0.00089509911 -409.9562 0 478800 -409.9562 -409.9562 -1.4939054e-06 -8.5076072e-06 -5.4958526e-06 9.5217437e-06 -409.9562 0 478900 -409.9562 -409.9562 3.3980055e-09 5.6742614e-09 8.9963167e-09 -4.4765617e-09 -409.9562 0 478970 -409.9562 -409.9562 -3.7855358e-09 -3.2758728e-10 -3.4558963e-09 -7.5731238e-09 -409.9562 0 Loop time of 0.724788 on 1 procs for 809 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.952777255 -409.956204398 -409.956204398 Force two-norm initial, final = 0.790631 7.56528e-12 Force max component initial, final = 0.751135 6.48942e-12 Final line search alpha, max atom move = 1 6.48942e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59718 | 0.59718 | 0.59718 | 0.0 | 82.39 Neigh | 0.031036 | 0.031036 | 0.031036 | 0.0 | 4.28 Comm | 0.023342 | 0.023342 | 0.023342 | 0.0 | 3.22 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.02 Modify | 0.00085282 | 0.00085282 | 0.00085282 | 0.0 | 0.12 Other | | 0.07219 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 478970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478970 -410.02683 -410.02683 -275.09017 157.22355 -40.364083 -942.12996 -410.02683 0 479000 -410.03064 -410.03064 -86.86744 -125.9563 53.093161 -187.73918 -410.03064 0 479100 -410.03088 -410.03088 -16.659139 -13.053596 -21.329054 -15.594766 -410.03088 0 479200 -410.03089 -410.03089 1.4278797 0.39324571 3.590588 0.29980547 -410.03089 0 479300 -410.03089 -410.03089 0.54056596 -0.5054488 0.017255793 2.1098909 -410.03089 0 479400 -410.03089 -410.03089 -0.10699662 -0.078886556 -0.068136603 -0.17396669 -410.03089 0 479500 -410.03089 -410.03089 0.0098723486 0.051989919 0.001108593 -0.023481466 -410.03089 0 479600 -410.03089 -410.03089 0.00081802256 -0.00021029333 -0.001617223 0.004281584 -410.03089 0 479699 -410.03089 -410.03089 -0.00014265609 -0.00044182124 -0.00041464413 0.0004284971 -410.03089 0 Loop time of 0.654755 on 1 procs for 729 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.026834124 -410.030891262 -410.030891262 Force two-norm initial, final = 0.85477 2.14758e-06 Force max component initial, final = 0.807002 3.93635e-07 Final line search alpha, max atom move = 1 3.93635e-07 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52341 | 0.52341 | 0.52341 | 0.0 | 79.94 Neigh | 0.047101 | 0.047101 | 0.047101 | 0.0 | 7.19 Comm | 0.02179 | 0.02179 | 0.02179 | 0.0 | 3.33 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.11 Other | | 0.06158 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 103 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 479699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479699 -410.10607 -410.10607 -264.5071 191.40386 -31.77876 -953.14639 -410.10607 0 479700 -410.1063 -410.1063 288.22597 411.57643 316.52326 136.57821 -410.1063 0 479800 -410.11025 -410.11025 18.688726 48.0329 6.542079 1.491199 -410.11025 0 479900 -410.11034 -410.11034 7.2106379 18.417104 0.12577975 3.0890296 -410.11034 0 480000 -410.11036 -410.11036 5.7773651 14.830997 1.7078953 0.79320338 -410.11036 0 480100 -410.11038 -410.11038 0.078265954 0.77435324 -0.02542227 -0.51413311 -410.11038 0 480200 -410.11038 -410.11038 0.34746336 0.65228274 0.2475441 0.14256325 -410.11038 0 480300 -410.11038 -410.11038 0.21799628 0.2623706 0.15276189 0.23885634 -410.11038 0 480400 -410.11038 -410.11038 0.11434184 0.12841528 0.14177998 0.07283027 -410.11038 0 480500 -410.11038 -410.11038 -0.0043189905 -0.0048573018 -0.0044587569 -0.0036409129 -410.11038 0 480600 -410.11038 -410.11038 -1.7561576e-07 -7.4974272e-07 3.2408341e-07 -1.0118799e-07 -410.11038 0 480700 -410.11038 -410.11038 4.9016132e-09 1.6177738e-09 6.349654e-09 6.7374119e-09 -410.11038 0 480770 -410.11038 -410.11038 5.3489758e-11 -6.8193059e-11 -7.2345915e-10 9.5212148e-10 -410.11038 0 Loop time of 0.990766 on 1 procs for 1071 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.106072215 -410.110376895 -410.110376895 Force two-norm initial, final = 0.870746 1.83893e-12 Force max component initial, final = 0.816233 8.15525e-13 Final line search alpha, max atom move = 1 8.15525e-13 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77286 | 0.77286 | 0.77286 | 0.0 | 78.01 Neigh | 0.090469 | 0.090469 | 0.090469 | 0.0 | 9.13 Comm | 0.033676 | 0.033676 | 0.033676 | 0.0 | 3.40 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.02 Modify | 0.0010839 | 0.0010839 | 0.0010839 | 0.0 | 0.11 Other | | 0.09246 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 202 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 : 480770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480770 -410.18507 -410.18507 -247.60491 197.76487 -23.919353 -916.66024 -410.18507 0 480800 -410.18892 -410.18892 -4.5906959 -15.385393 -1.7857553 3.3990606 -410.18892 0 480900 -410.18918 -410.18918 -8.249604 -12.080307 -9.6294241 -3.0390807 -410.18918 0 481000 -410.18919 -410.18919 0.21497899 1.4774746 0.73851974 -1.5710574 -410.18919 0 481100 -410.18919 -410.18919 0.045057097 -0.029077671 -0.13152527 0.29577423 -410.18919 0 481200 -410.18919 -410.18919 0.019273193 0.0098414206 -0.01575614 0.063734297 -410.18919 0 481300 -410.18919 -410.18919 0.0074123415 0.0066640214 0.006665077 0.0089079259 -410.18919 0 481400 -410.18919 -410.18919 0.00040880608 0.0034139965 -0.0026606339 0.0004730556 -410.18919 0 481500 -410.18919 -410.18919 -5.2510883e-05 -4.1411229e-05 -5.8299516e-05 -5.7821905e-05 -410.18919 0 481600 -410.18919 -410.18919 -1.9666105e-08 -5.1723706e-08 -8.316132e-09 1.0415229e-09 -410.18919 0 481621 -410.18919 -410.18919 9.1346622e-09 9.3067747e-09 7.9385491e-09 1.0158663e-08 -410.18919 0 Loop time of 0.749866 on 1 procs for 851 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 = -410.185072854 -410.189186512 -410.189186512 Force two-norm initial, final = 0.840603 1.66746e-11 Force max component initial, final = 0.784804 8.69934e-12 Final line search alpha, max atom move = 1 8.69934e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60888 | 0.60888 | 0.60888 | 0.0 | 81.20 Neigh | 0.043316 | 0.043316 | 0.043316 | 0.0 | 5.78 Comm | 0.024345 | 0.024345 | 0.024345 | 0.0 | 3.25 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.03 Modify | 0.00082183 | 0.00082183 | 0.00082183 | 0.0 | 0.11 Other | | 0.07231 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 96 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 481621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481621 -410.25758 -410.25758 -229.33339 164.97753 -22.559381 -830.41831 -410.25758 0 481700 -410.261 -410.261 -0.59349136 -6.143115 0.70035725 3.6622837 -410.261 0 481800 -410.26102 -410.26102 0.98012333 2.44583 -5.1381997 5.6327396 -410.26102 0 481900 -410.26102 -410.26102 1.2974167 1.1002115 3.4024874 -0.61044885 -410.26102 0 482000 -410.26102 -410.26102 0.16093971 0.20820486 -0.027100196 0.30171446 -410.26102 0 482100 -410.26102 -410.26102 0.038095775 -0.0091676061 0.27928917 -0.15583423 -410.26102 0 482200 -410.26102 -410.26102 0.017799799 0.033720718 0.055770451 -0.036091771 -410.26102 0 482300 -410.26102 -410.26102 0.0051035442 0.00309019 0.0020269625 0.01019348 -410.26102 0 482400 -410.26102 -410.26102 1.6990235e-06 -1.9043819e-05 2.5283717e-05 -1.1428282e-06 -410.26102 0 482500 -410.26102 -410.26102 -4.3035087e-08 -6.7228379e-08 -1.617199e-08 -4.5704892e-08 -410.26102 0 482560 -410.26102 -410.26102 2.507707e-09 -2.2315909e-09 1.9313411e-10 9.5615777e-09 -410.26102 0 Loop time of 0.831653 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 = -410.25758258 -410.261023402 -410.261023402 Force two-norm initial, final = 0.759464 1.07683e-11 Force max component initial, final = 0.710813 8.18617e-12 Final line search alpha, max atom move = 1 8.18617e-12 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67692 | 0.67692 | 0.67692 | 0.0 | 81.39 Neigh | 0.046524 | 0.046524 | 0.046524 | 0.0 | 5.59 Comm | 0.027224 | 0.027224 | 0.027224 | 0.0 | 3.27 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00095344 | 0.00095344 | 0.00095344 | 0.0 | 0.11 Other | | 0.07986 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 96 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 482560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482560 -410.31692 -410.31692 -202.53049 97.612348 -25.628194 -679.57562 -410.31692 0 482600 -410.31914 -410.31914 -60.460603 -96.868091 -27.846177 -56.667541 -410.31914 0 482700 -410.31923 -410.31923 1.6949871 4.3503851 0.76498344 -0.030407384 -410.31923 0 482800 -410.31923 -410.31923 1.1276828 0.94637513 0.13488785 2.3017853 -410.31923 0 482900 -410.31923 -410.31923 0.90282355 1.8178425 -0.4209428 1.3115709 -410.31923 0 483000 -410.31923 -410.31923 -0.0098183425 0.01009132 -0.01167982 -0.027866527 -410.31923 0 483100 -410.31923 -410.31923 0.011001338 0.0047391782 0.0088651974 0.019399639 -410.31923 0 483132 -410.31923 -410.31923 -9.4072835e-05 -0.00015877175 0.00015316954 -0.00027661629 -410.31923 0 Loop time of 0.519956 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 = -410.316919102 -410.31923264 -410.31923264 Force two-norm initial, final = 0.616408 6.75549e-07 Force max component initial, final = 0.581582 2.36769e-07 Final line search alpha, max atom move = 1 2.36769e-07 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43038 | 0.43038 | 0.43038 | 0.0 | 82.77 Neigh | 0.02029 | 0.02029 | 0.02029 | 0.0 | 3.90 Comm | 0.016761 | 0.016761 | 0.016761 | 0.0 | 3.22 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00059867 | 0.00059867 | 0.00059867 | 0.0 | 0.12 Other | | 0.05181 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 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 : 483132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483132 -410.35648 -410.35648 -153.77119 13.167614 -22.519835 -451.96136 -410.35648 0 483200 -410.35749 -410.35749 -1.7248996 -0.67132038 -2.1443948 -2.3589837 -410.35749 0 483300 -410.35751 -410.35751 -1.3424494 -1.9673427 -1.9547618 -0.10524361 -410.35751 0 483400 -410.35751 -410.35751 -1.2429143 -0.31529187 -1.3482476 -2.0652034 -410.35751 0 483500 -410.35751 -410.35751 0.11497933 0.039507427 0.11826599 0.18716458 -410.35751 0 483600 -410.35751 -410.35751 0.043107719 0.050481622 0.045965263 0.032876272 -410.35751 0 483700 -410.35751 -410.35751 3.5547796e-05 -0.00018052249 0.0002174389 6.9726973e-05 -410.35751 0 483800 -410.35751 -410.35751 2.0258511e-06 1.3473007e-06 5.1301698e-06 -3.9991736e-07 -410.35751 0 483881 -410.35751 -410.35751 -2.3818965e-07 -3.5448748e-07 2.2308539e-07 -5.8316686e-07 -410.35751 0 Loop time of 0.632496 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 = -410.356483593 -410.357507561 -410.357507561 Force two-norm initial, final = 0.406539 6.16532e-10 Force max component initial, final = 0.386723 4.99038e-10 Final line search alpha, max atom move = 1 4.99038e-10 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52931 | 0.52931 | 0.52931 | 0.0 | 83.69 Neigh | 0.020611 | 0.020611 | 0.020611 | 0.0 | 3.26 Comm | 0.020239 | 0.020239 | 0.020239 | 0.0 | 3.20 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00072742 | 0.00072742 | 0.00072742 | 0.0 | 0.12 Other | | 0.06148 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 483881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483881 -410.37116 -410.37116 -80.123335 -72.911993 -6.0309518 -161.42706 -410.37116 0 483900 -410.3713 -410.3713 -23.388815 -4.1873841 -20.224946 -45.754116 -410.3713 0 484000 -410.37132 -410.37132 1.0833221 0.42343125 1.5833673 1.2431677 -410.37132 0 484100 -410.37132 -410.37132 2.0056924 3.3000285 0.95264996 1.7643989 -410.37132 0 484200 -410.37132 -410.37132 0.41995084 -0.041223579 0.70436635 0.59670973 -410.37132 0 484300 -410.37132 -410.37132 0.0012205906 -0.0038122342 0.0032423778 0.0042316284 -410.37132 0 484400 -410.37132 -410.37132 0.0062698848 0.0045027282 0.0079883185 0.0063186077 -410.37132 0 484500 -410.37132 -410.37132 5.527497e-06 1.9902572e-05 4.9182147e-06 -8.2382961e-06 -410.37132 0 484581 -410.37132 -410.37132 -1.2128628e-08 -1.1564646e-07 -4.2033724e-08 1.212943e-07 -410.37132 0 Loop time of 0.613664 on 1 procs for 700 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 = -410.371161152 -410.371317265 -410.371317265 Force two-norm initial, final = 0.159076 1.89032e-10 Force max component initial, final = 0.138109 1.03774e-10 Final line search alpha, max atom move = 1 1.03774e-10 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5221 | 0.5221 | 0.5221 | 0.0 | 85.08 Neigh | 0.0087578 | 0.0087578 | 0.0087578 | 0.0 | 1.43 Comm | 0.019234 | 0.019234 | 0.019234 | 0.0 | 3.13 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.03 Modify | 0.00073528 | 0.00073528 | 0.00073528 | 0.0 | 0.12 Other | | 0.06266 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 484581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484581 -410.35942 -410.35942 5.7395953 -151.53387 22.109077 146.64358 -410.35942 0 484600 -410.35957 -410.35957 -0.28422001 -11.760805 11.089806 -0.18166085 -410.35957 0 484700 -410.35958 -410.35958 -2.6138674 -5.3670887 -2.2615554 -0.21295816 -410.35958 0 484800 -410.35958 -410.35958 -0.85762301 -1.2666362 -0.74285273 -0.56338008 -410.35958 0 484900 -410.35958 -410.35958 -0.082079372 -0.12072737 -0.12407956 -0.0014311827 -410.35958 0 485000 -410.35958 -410.35958 -0.1116124 -0.044343428 -0.011235732 -0.27925804 -410.35958 0 485081 -410.35958 -410.35958 0.00049177155 0.011593891 -0.0041273262 -0.0059912504 -410.35958 0 Loop time of 0.430755 on 1 procs for 500 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 = -410.359418683 -410.359579306 -410.359579306 Force two-norm initial, final = 0.188301 1.17515e-05 Force max component initial, final = 0.129637 9.91983e-06 Final line search alpha, max atom move = 1 9.91983e-06 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35573 | 0.35573 | 0.35573 | 0.0 | 82.58 Neigh | 0.019219 | 0.019219 | 0.019219 | 0.0 | 4.46 Comm | 0.013712 | 0.013712 | 0.013712 | 0.0 | 3.18 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.11 Other | | 0.04151 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 485081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485081 -410.32424 -410.32424 84.794362 -216.05931 55.561583 414.88081 -410.32424 0 485100 -410.32507 -410.32507 -25.575655 -5.2218876 -51.811018 -19.694059 -410.32507 0 485200 -410.32516 -410.32516 1.1122758 1.5533465 1.3252222 0.45825864 -410.32516 0 485300 -410.32516 -410.32516 0.25764193 -0.078677113 -0.081588891 0.93319179 -410.32516 0 485400 -410.32516 -410.32516 0.66569346 0.7790189 1.2738385 -0.055777019 -410.32516 0 485500 -410.32516 -410.32516 0.011084936 0.0072540599 0.010605237 0.015395511 -410.32516 0 485600 -410.32516 -410.32516 0.00059515849 0.00085641212 0.00031404003 0.00061502331 -410.32516 0 485700 -410.32516 -410.32516 4.6975819e-06 4.4085967e-06 7.2349873e-06 2.4491617e-06 -410.32516 0 485796 -410.32516 -410.32516 -3.056487e-08 -3.8292265e-09 -1.9146522e-08 -6.8718862e-08 -410.32516 0 Loop time of 0.629499 on 1 procs for 715 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.324241837 -410.325155881 -410.325155881 Force two-norm initial, final = 0.421583 6.5393e-11 Force max component initial, final = 0.354931 5.87806e-11 Final line search alpha, max atom move = 1 5.87806e-11 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53183 | 0.53183 | 0.53183 | 0.0 | 84.48 Neigh | 0.013424 | 0.013424 | 0.013424 | 0.0 | 2.13 Comm | 0.019983 | 0.019983 | 0.019983 | 0.0 | 3.17 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 0.11 Other | | 0.06341 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 485796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485796 -410.2718 -410.2718 143.18033 -261.67098 86.240601 604.97137 -410.2718 0 485800 -410.27275 -410.27275 -953.62574 -830.45301 -1326.0412 -704.38302 -410.27275 0 485900 -410.27367 -410.27367 1.7763404 1.7736155 1.0102777 2.5451279 -410.27367 0 486000 -410.27367 -410.27367 -0.15930516 -0.35609189 0.20426152 -0.32608511 -410.27367 0 486100 -410.27367 -410.27367 -0.15641833 -0.10040512 -0.1646795 -0.20417036 -410.27367 0 486200 -410.27367 -410.27367 -0.11003526 -0.1058382 -0.11768452 -0.10658305 -410.27367 0 486300 -410.27367 -410.27367 1.334383e-06 1.2725091e-06 -3.4225196e-06 6.1531595e-06 -410.27367 0 486400 -410.27367 -410.27367 1.4288454e-06 1.6040399e-06 1.0790145e-06 1.6034819e-06 -410.27367 0 486500 -410.27367 -410.27367 1.7907285e-09 1.234502e-08 -3.3623897e-08 2.6651063e-08 -410.27367 0 486510 -410.27367 -410.27367 1.02499e-08 2.4431527e-08 -4.9615256e-09 1.1279698e-08 -410.27367 0 Loop time of 0.614265 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 = -410.271804426 -410.273669582 -410.273669582 Force two-norm initial, final = 0.596803 2.57181e-11 Force max component initial, final = 0.517589 2.09103e-11 Final line search alpha, max atom move = 1 2.09103e-11 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50642 | 0.50642 | 0.50642 | 0.0 | 82.44 Neigh | 0.027334 | 0.027334 | 0.027334 | 0.0 | 4.45 Comm | 0.019957 | 0.019957 | 0.019957 | 0.0 | 3.25 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.03 Modify | 0.00072551 | 0.00072551 | 0.00072551 | 0.0 | 0.12 Other | | 0.05967 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 486510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486510 -410.20922 -410.20922 181.17121 -281.70063 107.71215 717.50212 -410.20922 0 486600 -410.21177 -410.21177 7.2875598 19.418052 10.893013 -8.4483854 -410.21177 0 486700 -410.21178 -410.21178 -0.92698178 -0.57146321 -1.3577872 -0.85169491 -410.21178 0 486800 -410.21178 -410.21178 -0.091280916 0.090258495 -0.22955896 -0.13454229 -410.21178 0 486900 -410.21178 -410.21178 0.10499115 -0.022036401 0.20735954 0.1296503 -410.21178 0 487000 -410.21178 -410.21178 -0.00026311834 0.0024013129 0.0024839965 -0.0056746645 -410.21178 0 487100 -410.21178 -410.21178 -1.1222791e-06 -1.8164638e-06 -3.3729339e-06 1.8225603e-06 -410.21178 0 487200 -410.21178 -410.21178 -1.8620788e-08 -3.9818124e-09 -2.3313146e-08 -2.8567407e-08 -410.21178 0 487230 -410.21178 -410.21178 -6.0034987e-08 -7.586779e-08 -4.9924642e-08 -5.4312529e-08 -410.21178 0 Loop time of 0.638731 on 1 procs for 720 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.209222833 -410.211782921 -410.211782921 Force two-norm initial, final = 0.699849 9.14716e-11 Force max component initial, final = 0.613932 6.49428e-11 Final line search alpha, max atom move = 1 6.49428e-11 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52505 | 0.52505 | 0.52505 | 0.0 | 82.20 Neigh | 0.029376 | 0.029376 | 0.029376 | 0.0 | 4.60 Comm | 0.020854 | 0.020854 | 0.020854 | 0.0 | 3.26 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.12 Other | | 0.06258 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 487230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487230 -410.14321 -410.14321 206.21733 -270.35177 117.27033 771.73343 -410.14321 0 487300 -410.14603 -410.14603 0.8866186 2.6049267 -1.0730368 1.1279659 -410.14603 0 487400 -410.14606 -410.14606 4.6652456 5.4249949 4.8804632 3.6902786 -410.14606 0 487500 -410.14606 -410.14606 -0.040899366 0.20302417 -0.2310794 -0.094642869 -410.14606 0 487600 -410.14606 -410.14606 -0.019602201 -0.017663201 -0.022146632 -0.01899677 -410.14606 0 487680 -410.14606 -410.14606 0.0001887142 0.00022952984 0.00014438555 0.0001922272 -410.14606 0 Loop time of 0.403121 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 = -410.143206921 -410.146056048 -410.146056048 Force two-norm initial, final = 0.742751 3.6348e-07 Force max component initial, final = 0.660427 1.96505e-07 Final line search alpha, max atom move = 1 1.96505e-07 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32499 | 0.32499 | 0.32499 | 0.0 | 80.62 Neigh | 0.025239 | 0.025239 | 0.025239 | 0.0 | 6.26 Comm | 0.013531 | 0.013531 | 0.013531 | 0.0 | 3.36 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.11 Other | | 0.03885 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 487680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487680 -410.07955 -410.07955 222.54103 -225.43169 116.09641 776.95837 -410.07955 0 487700 -410.08207 -410.08207 84.952631 87.460891 103.93121 63.465794 -410.08207 0 487800 -410.0823 -410.0823 0.60897037 5.6602834 -2.0038955 -1.8294768 -410.0823 0 487900 -410.0823 -410.0823 -0.23588842 0.23312219 -0.24229848 -0.69848896 -410.0823 0 488000 -410.0823 -410.0823 -0.034590315 -0.19494532 -0.070000756 0.16117513 -410.0823 0 488100 -410.0823 -410.0823 0.033612703 0.17442338 0.071985417 -0.14557069 -410.0823 0 488200 -410.0823 -410.0823 0.00028642507 0.00024932011 0.00049601428 0.00011394082 -410.0823 0 488300 -410.0823 -410.0823 8.2139956e-05 5.7398508e-05 8.829273e-05 0.00010072863 -410.0823 0 488400 -410.0823 -410.0823 4.9027859e-07 7.8856912e-07 -2.4213313e-06 3.1035979e-06 -410.0823 0 488421 -410.0823 -410.0823 4.1793595e-07 -2.1016233e-06 -1.0948166e-06 4.4502477e-06 -410.0823 0 Loop time of 0.642776 on 1 procs for 741 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.079554496 -410.082303171 -410.082303171 Force two-norm initial, final = 0.734084 4.33098e-09 Force max component initial, final = 0.665005 3.80845e-09 Final line search alpha, max atom move = 1 3.80845e-09 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53404 | 0.53404 | 0.53404 | 0.0 | 83.08 Neigh | 0.022659 | 0.022659 | 0.022659 | 0.0 | 3.53 Comm | 0.020794 | 0.020794 | 0.020794 | 0.0 | 3.24 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.03 Modify | 0.00074935 | 0.00074935 | 0.00074935 | 0.0 | 0.12 Other | | 0.06434 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 488421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488421 -410.02277 -410.02277 232.18475 -147.14355 108.45672 735.24109 -410.02277 0 488500 -410.02509 -410.02509 11.762547 21.053078 -1.8854304 16.119993 -410.02509 0 488600 -410.02511 -410.02511 -0.27681048 0.81717575 -1.3196109 -0.32799625 -410.02511 0 488700 -410.02511 -410.02511 0.29146976 0.43229874 0.31903822 0.12307232 -410.02511 0 488800 -410.02511 -410.02511 0.010539526 0.23539833 -0.49622166 0.29244191 -410.02511 0 488900 -410.02511 -410.02511 0.0077847502 0.19480747 -0.025983679 -0.14546954 -410.02511 0 489000 -410.02511 -410.02511 -0.043108688 -0.046933501 -0.030310546 -0.052082019 -410.02511 0 489100 -410.02511 -410.02511 0.00055452454 7.3359127e-05 6.890264e-05 0.0015213119 -410.02511 0 489200 -410.02511 -410.02511 -3.4686583e-06 4.8916672e-08 -9.7184822e-07 -9.4830434e-06 -410.02511 0 489300 -410.02511 -410.02511 1.0035313e-09 1.0679955e-08 -1.058389e-11 -7.6587774e-09 -410.02511 0 489319 -410.02511 -410.02511 -7.648014e-08 -3.7284669e-08 -1.1615476e-07 -7.6000988e-08 -410.02511 0 Loop time of 0.780724 on 1 procs for 898 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.02276508 -410.025114274 -410.025114274 Force two-norm initial, final = 0.679794 1.23521e-10 Force max component initial, final = 0.629412 9.94518e-11 Final line search alpha, max atom move = 1 9.94518e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6536 | 0.6536 | 0.6536 | 0.0 | 83.72 Neigh | 0.022022 | 0.022022 | 0.022022 | 0.0 | 2.82 Comm | 0.025156 | 0.025156 | 0.025156 | 0.0 | 3.22 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.03 Modify | 0.0010295 | 0.0010295 | 0.0010295 | 0.0 | 0.13 Other | | 0.07872 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 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 : 489319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489319 -409.97581 -409.97581 226.42734 -63.034904 94.813721 647.50319 -409.97581 0 489400 -409.97756 -409.97756 3.3919737 -3.8978656 2.8890692 11.184717 -409.97756 0 489500 -409.97757 -409.97757 -5.0678251 -3.1559066 -7.562173 -4.4853958 -409.97757 0 489600 -409.97757 -409.97757 0.00097375609 -0.014051985 0.07537922 -0.058405967 -409.97757 0 489700 -409.97757 -409.97757 0.0024693886 0.0027214763 0.0028235814 0.0018631082 -409.97757 0 489800 -409.97757 -409.97757 -4.2659906e-09 -1.9758171e-09 -5.4826874e-09 -5.3394672e-09 -409.97757 0 489819 -409.97757 -409.97757 -7.5727028e-09 -2.2747274e-09 -3.4934299e-08 1.4490917e-08 -409.97757 0 Loop time of 0.441639 on 1 procs for 500 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.975811695 -409.977569065 -409.977569065 Force two-norm initial, final = 0.58916 3.62596e-11 Force max component initial, final = 0.554409 2.99171e-11 Final line search alpha, max atom move = 1 2.99171e-11 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36105 | 0.36105 | 0.36105 | 0.0 | 81.75 Neigh | 0.021796 | 0.021796 | 0.021796 | 0.0 | 4.94 Comm | 0.014515 | 0.014515 | 0.014515 | 0.0 | 3.29 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 0.11 Other | | 0.04368 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 Neighbor list builds = 47 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 489819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489819 -409.94021 -409.94021 193.93528 -12.94319 73.803505 520.94553 -409.94021 0 489900 -409.94131 -409.94131 -0.8627627 2.7550616 -6.0544774 0.71112769 -409.94131 0 490000 -409.94131 -409.94131 0.061126517 -0.14827009 0.06411443 0.26753521 -409.94131 0 490100 -409.94131 -409.94131 -0.23817364 -0.15764972 -0.46020012 -0.096671083 -409.94131 0 490200 -409.94131 -409.94131 -0.012927186 -0.024530498 -0.00057459841 -0.01367646 -409.94131 0 490300 -409.94131 -409.94131 -6.0879414e-06 -6.1995013e-06 -6.3116712e-06 -5.7526517e-06 -409.94131 0 490400 -409.94131 -409.94131 -3.657259e-08 -4.2056964e-08 -4.8381199e-08 -1.9279608e-08 -409.94131 0 490404 -409.94131 -409.94131 -2.5466524e-09 -1.7142245e-08 9.580558e-09 -7.8269859e-11 -409.94131 0 Loop time of 0.510887 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 = -409.940212113 -409.941310615 -409.941310615 Force two-norm initial, final = 0.470543 1.8926e-11 Force max component initial, final = 0.446131 1.46832e-11 Final line search alpha, max atom move = 1 1.46832e-11 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42375 | 0.42375 | 0.42375 | 0.0 | 82.94 Neigh | 0.019157 | 0.019157 | 0.019157 | 0.0 | 3.75 Comm | 0.0164 | 0.0164 | 0.0164 | 0.0 | 3.21 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.03 Modify | 0.00056052 | 0.00056052 | 0.00056052 | 0.0 | 0.11 Other | | 0.05086 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 490404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490404 -409.91652 -409.91652 138.23741 -4.661672 47.862511 371.51138 -409.91652 0 490500 -409.91704 -409.91704 2.5095504 5.5314837 3.8684574 -1.8712897 -409.91704 0 490600 -409.91704 -409.91704 3.6638678 1.8474291 3.942334 5.2018404 -409.91704 0 490700 -409.91704 -409.91704 0.97990165 1.0979068 1.3873427 0.45445539 -409.91704 0 490800 -409.91704 -409.91704 0.24734286 -0.3022667 0.29328065 0.75101462 -409.91704 0 490900 -409.91704 -409.91704 0.11135806 0.1204271 0.093726052 0.11992102 -409.91704 0 491000 -409.91704 -409.91704 0.019376626 0.020074516 0.0065361363 0.031519225 -409.91704 0 491100 -409.91704 -409.91704 0.011315571 0.008578257 0.012854609 0.012513847 -409.91704 0 491200 -409.91704 -409.91704 1.0627941e-06 1.0818379e-06 1.0390886e-06 1.0674556e-06 -409.91704 0 491288 -409.91704 -409.91704 -8.1558934e-09 -7.0589804e-09 -7.4503126e-09 -9.9583871e-09 -409.91704 0 Loop time of 0.778755 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 = -409.916517774 -409.917041365 -409.917041365 Force two-norm initial, final = 0.333385 1.51294e-11 Force max component initial, final = 0.318209 8.52937e-12 Final line search alpha, max atom move = 1 8.52937e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65131 | 0.65131 | 0.65131 | 0.0 | 83.64 Neigh | 0.022604 | 0.022604 | 0.022604 | 0.0 | 2.90 Comm | 0.024949 | 0.024949 | 0.024949 | 0.0 | 3.20 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00092745 | 0.00092745 | 0.00092745 | 0.0 | 0.12 Other | | 0.0788 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 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 : 491288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491288 -409.90499 -409.90499 81.1725 2.0091578 23.769143 217.7392 -409.90499 0 491300 -409.90511 -409.90511 -4.5555395 -6.5829275 -9.8559139 2.7722229 -409.90511 0 491400 -409.90514 -409.90514 3.4211418 3.993591 3.5617887 2.7080459 -409.90514 0 491500 -409.90514 -409.90514 0.027603193 -0.50500465 0.42424303 0.1635712 -409.90514 0 491600 -409.90514 -409.90514 -0.055879918 -0.30415794 0.018663212 0.11785498 -409.90514 0 491700 -409.90514 -409.90514 0.00031670003 0.00024437665 0.0004166503 0.00028907314 -409.90514 0 491800 -409.90514 -409.90514 -1.6249743e-06 -7.8180816e-07 -2.5371677e-06 -1.555947e-06 -409.90514 0 491900 -409.90514 -409.90514 -7.4032598e-08 -1.3039452e-07 -2.938823e-08 -6.231504e-08 -409.90514 0 491986 -409.90514 -409.90514 -3.1471479e-09 -2.050259e-09 -4.0040259e-09 -3.387159e-09 -409.90514 0 Loop time of 0.590354 on 1 procs for 698 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 = -409.904990566 -409.905143407 -409.905143407 Force two-norm initial, final = 0.193053 6.19925e-12 Force max component initial, final = 0.186521 3.43022e-12 Final line search alpha, max atom move = 1 3.43022e-12 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49651 | 0.49651 | 0.49651 | 0.0 | 84.10 Neigh | 0.014488 | 0.014488 | 0.014488 | 0.0 | 2.45 Comm | 0.018857 | 0.018857 | 0.018857 | 0.0 | 3.19 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 0.12 Other | | 0.05966 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 491986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491986 -409.90579 -409.90579 33.497989 29.796983 4.220293 66.47669 -409.90579 0 492000 -409.9058 -409.9058 -15.543328 -22.854633 -0.81409925 -22.961252 -409.9058 0 492100 -409.9058 -409.9058 -0.16467714 -0.49694861 -0.012946005 0.015863197 -409.9058 0 492200 -409.9058 -409.9058 -0.0093917669 -0.044717007 0.0060695059 0.010472201 -409.9058 0 492300 -409.9058 -409.9058 -0.02659491 -0.037563258 -0.039708077 -0.002513394 -409.9058 0 492400 -409.9058 -409.9058 -2.0376362e-06 8.7366059e-06 -4.7054475e-05 3.220496e-05 -409.9058 0 492500 -409.9058 -409.9058 -2.7275003e-07 1.1125105e-06 -1.8581063e-06 -7.2654248e-08 -409.9058 0 492568 -409.9058 -409.9058 -3.5287559e-08 -9.9258346e-08 -2.0156858e-08 1.3552527e-08 -409.9058 0 Loop time of 0.488658 on 1 procs for 582 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.905787212 -409.905802267 -409.905802267 Force two-norm initial, final = 0.0640049 8.93738e-11 Force max component initial, final = 0.0569494 8.5034e-11 Final line search alpha, max atom move = 1 8.5034e-11 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41695 | 0.41695 | 0.41695 | 0.0 | 85.33 Neigh | 0.0052774 | 0.0052774 | 0.0052774 | 0.0 | 1.08 Comm | 0.015279 | 0.015279 | 0.015279 | 0.0 | 3.13 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.03 Modify | 0.00061655 | 0.00061655 | 0.00061655 | 0.0 | 0.13 Other | | 0.0504 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 492568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492568 -409.91861 -409.91861 -21.580902 43.861784 -15.951796 -92.652694 -409.91861 0 492600 -409.91872 -409.91872 3.5042 2.1188761 5.6875876 2.7061363 -409.91872 0 492700 -409.91872 -409.91872 -1.4164754 -1.5698509 -0.73927021 -1.9403051 -409.91872 0 492800 -409.91872 -409.91872 -0.018249719 -0.0268198 -0.019152184 -0.0087771722 -409.91872 0 492900 -409.91872 -409.91872 0.0005811853 -0.004661829 -0.0038167801 0.010222165 -409.91872 0 493000 -409.91872 -409.91872 2.2883078e-06 2.6669984e-06 2.437393e-06 1.7605321e-06 -409.91872 0 493014 -409.91872 -409.91872 8.0354465e-06 7.8504665e-06 7.5468528e-06 8.7090203e-06 -409.91872 0 Loop time of 0.372571 on 1 procs for 446 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 = -409.918613588 -409.918722348 -409.918722348 Force two-norm initial, final = 0.100871 1.19687e-08 Force max component initial, final = 0.0793759 7.46114e-09 Final line search alpha, max atom move = 1 7.46114e-09 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31529 | 0.31529 | 0.31529 | 0.0 | 84.63 Neigh | 0.0075023 | 0.0075023 | 0.0075023 | 0.0 | 2.01 Comm | 0.011655 | 0.011655 | 0.011655 | 0.0 | 3.13 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.03 Modify | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.13 Other | | 0.03754 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 493014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493014 -409.94289 -409.94289 -91.052101 29.79577 -39.774882 -263.17719 -409.94289 0 493100 -409.94335 -409.94335 -3.6234915 -7.1416654 -0.20519437 -3.5236147 -409.94335 0 493200 -409.94335 -409.94335 -1.5754097 -3.226751 -1.8114776 0.31199934 -409.94335 0 493300 -409.94335 -409.94335 -0.46937822 1.0679161 -2.0723442 -0.40370658 -409.94335 0 493400 -409.94335 -409.94335 0.0068818392 0.10973972 -0.086195159 -0.0028990474 -409.94335 0 493500 -409.94335 -409.94335 0.00064201215 0.00038987254 0.00093057195 0.00060559196 -409.94335 0 493600 -409.94335 -409.94335 1.933912e-07 4.3210323e-06 -5.9999356e-06 2.2590769e-06 -409.94335 0 493700 -409.94335 -409.94335 2.2694143e-09 -3.7208356e-08 4.0551613e-08 3.464986e-09 -409.94335 0 493742 -409.94335 -409.94335 7.9758574e-09 1.810443e-08 -1.638279e-09 7.4614209e-09 -409.94335 0 Loop time of 0.636793 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 = -409.942892611 -409.943349766 -409.943349766 Force two-norm initial, final = 0.246838 2.2679e-11 Force max component initial, final = 0.225459 1.5508e-11 Final line search alpha, max atom move = 1 1.5508e-11 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53213 | 0.53213 | 0.53213 | 0.0 | 83.56 Neigh | 0.018472 | 0.018472 | 0.018472 | 0.0 | 2.90 Comm | 0.020487 | 0.020487 | 0.020487 | 0.0 | 3.22 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.00073886 | 0.00073886 | 0.00073886 | 0.0 | 0.12 Other | | 0.06482 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 493742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493742 -409.97826 -409.97826 -153.64476 30.243707 -62.397555 -428.78044 -409.97826 0 493800 -409.97927 -409.97927 41.047425 30.499456 60.902871 31.739948 -409.97927 0 493900 -409.97928 -409.97928 0.89734326 0.095738082 1.2228136 1.3734781 -409.97928 0 494000 -409.97928 -409.97928 2.0954044 2.3701839 0.42298644 3.4930429 -409.97928 0 494100 -409.97928 -409.97928 -0.15419915 0.18596116 0.43404731 -1.0826059 -409.97928 0 494200 -409.97928 -409.97928 -0.0036699563 -0.040909945 0.024142792 0.0057572834 -409.97928 0 494300 -409.97928 -409.97928 0.0014231454 -0.013632772 -0.0070587956 0.024961004 -409.97928 0 494400 -409.97928 -409.97928 0.0064033727 0.0097598236 0.0026981363 0.0067521583 -409.97928 0 494500 -409.97928 -409.97928 -2.4620349e-07 -1.2066315e-07 -6.52764e-07 3.4816689e-08 -409.97928 0 494600 -409.97928 -409.97928 -1.6411946e-08 -6.4926566e-09 -1.2685029e-08 -3.0058153e-08 -409.97928 0 494603 -409.97928 -409.97928 -2.7995475e-08 1.9631308e-08 -6.1293003e-08 -4.2324732e-08 -409.97928 0 Loop time of 0.725098 on 1 procs for 861 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 = -409.978257667 -409.979283205 -409.979283205 Force two-norm initial, final = 0.394526 6.72408e-11 Force max component initial, final = 0.367297 5.24967e-11 Final line search alpha, max atom move = 1 5.24967e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60995 | 0.60995 | 0.60995 | 0.0 | 84.12 Neigh | 0.017242 | 0.017242 | 0.017242 | 0.0 | 2.38 Comm | 0.023447 | 0.023447 | 0.023447 | 0.0 | 3.23 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.03 Modify | 0.00080228 | 0.00080228 | 0.00080228 | 0.0 | 0.11 Other | | 0.07346 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 494603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494603 -410.02426 -410.02426 -190.46747 74.904224 -78.20858 -568.09805 -410.02426 0 494700 -410.02593 -410.02593 -24.124572 12.861611 -47.270202 -37.965126 -410.02593 0 494800 -410.02595 -410.02595 0.15242942 -0.09313337 0.28099713 0.26942451 -410.02595 0 494900 -410.02595 -410.02595 0.33371985 0.18813582 0.46671419 0.34630954 -410.02595 0 495000 -410.02595 -410.02595 1.0536896 1.1674671 -0.2895724 2.2831742 -410.02595 0 495100 -410.02595 -410.02595 0.081382919 -0.11025219 0.11257344 0.2418275 -410.02595 0 495200 -410.02595 -410.02595 0.010664168 0.011950413 0.011942491 0.0080995991 -410.02595 0 495300 -410.02595 -410.02595 0.00043614331 0.00123422 -0.0011185418 0.0011927518 -410.02595 0 495400 -410.02595 -410.02595 5.6126159e-08 2.378195e-08 1.2274921e-07 2.1847321e-08 -410.02595 0 495493 -410.02595 -410.02595 -2.1925515e-09 -1.694481e-09 -2.9054484e-09 -1.977725e-09 -410.02595 0 Loop time of 0.795776 on 1 procs for 890 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.024263708 -410.025945378 -410.025945378 Force two-norm initial, final = 0.521822 3.72007e-12 Force max component initial, final = 0.486569 2.48806e-12 Final line search alpha, max atom move = 1 2.48806e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65228 | 0.65228 | 0.65228 | 0.0 | 81.97 Neigh | 0.035774 | 0.035774 | 0.035774 | 0.0 | 4.50 Comm | 0.026372 | 0.026372 | 0.026372 | 0.0 | 3.31 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00091505 | 0.00091505 | 0.00091505 | 0.0 | 0.11 Other | | 0.08028 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 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 : 495493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495493 -410.07956 -410.07956 -204.8024 141.40146 -87.700026 -668.10864 -410.07956 0 495500 -410.08121 -410.08121 -20.95998 -54.042136 -14.248591 5.4107877 -410.08121 0 495600 -410.08181 -410.08181 -1.8590223 -12.414384 -29.263067 36.100384 -410.08181 0 495700 -410.08184 -410.08184 4.2307906 1.7292069 6.2035777 4.7595871 -410.08184 0 495800 -410.08184 -410.08184 0.015322457 -0.055930095 0.35511855 -0.25322109 -410.08184 0 495900 -410.08184 -410.08184 0.00018676899 0.0021232485 0.0028078467 -0.0043707882 -410.08184 0 495954 -410.08184 -410.08184 -3.9086386e-06 -1.4547658e-06 -4.946341e-06 -5.3248089e-06 -410.08184 0 Loop time of 0.443247 on 1 procs for 461 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.079560413 -410.081835248 -410.081835248 Force two-norm initial, final = 0.618977 6.4807e-09 Force max component initial, final = 0.572126 4.56036e-09 Final line search alpha, max atom move = 1 4.56036e-09 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33898 | 0.33898 | 0.33898 | 0.0 | 76.48 Neigh | 0.046232 | 0.046232 | 0.046232 | 0.0 | 10.43 Comm | 0.015546 | 0.015546 | 0.015546 | 0.0 | 3.51 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.03 Modify | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.12 Other | | 0.04186 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 99 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 : 495954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495954 -410.14136 -410.14136 -208.1643 194.81246 -94.239882 -725.06548 -410.14136 0 496000 -410.14398 -410.14398 -2.2634647 1.0236301 -8.3100386 0.49601445 -410.14398 0 496100 -410.14403 -410.14403 -3.4948918 -11.386996 -2.1259502 3.028271 -410.14403 0 496200 -410.14403 -410.14403 -0.11890849 0.6233008 -0.11761283 -0.86241345 -410.14403 0 496300 -410.14403 -410.14403 -0.0094672745 -0.0061873856 -0.010682324 -0.011532114 -410.14403 0 496396 -410.14403 -410.14403 7.9638941e-07 1.7870197e-07 2.2398078e-07 1.9864855e-06 -410.14403 0 Loop time of 0.381647 on 1 procs for 442 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 = -410.14135556 -410.144034809 -410.144034809 Force two-norm initial, final = 0.678881 1.76994e-09 Force max component initial, final = 0.620784 1.70105e-09 Final line search alpha, max atom move = 1 1.70105e-09 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31205 | 0.31205 | 0.31205 | 0.0 | 81.76 Neigh | 0.017918 | 0.017918 | 0.017918 | 0.0 | 4.69 Comm | 0.012661 | 0.012661 | 0.012661 | 0.0 | 3.32 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.03 Modify | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 0.12 Other | | 0.03846 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 496396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496396 -410.20535 -410.20535 -203.64297 224.07853 -98.15661 -736.85083 -410.20535 0 496400 -410.20666 -410.20666 -889.62538 -1261.7975 -387.133 -1019.9457 -410.20666 0 496500 -410.20812 -410.20812 -17.951546 -10.442474 10.872812 -54.284975 -410.20812 0 496600 -410.20813 -410.20813 -0.36589311 -0.69667185 -0.26231584 -0.13869165 -410.20813 0 496700 -410.20813 -410.20813 -0.20018414 0.036601277 -0.24959147 -0.38756222 -410.20813 0 496800 -410.20813 -410.20813 -0.015890385 -0.019176156 -0.013256718 -0.01523828 -410.20813 0 496900 -410.20813 -410.20813 -1.7440444e-06 -4.7541704e-05 -2.488005e-05 6.7189621e-05 -410.20813 0 497000 -410.20813 -410.20813 -1.3423176e-09 -1.2857203e-07 1.0854831e-07 1.5996767e-08 -410.20813 0 497092 -410.20813 -410.20813 -2.0137986e-09 -1.4641312e-10 -2.6569859e-09 -3.2379968e-09 -410.20813 0 Loop time of 0.608726 on 1 procs for 696 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.20535319 -410.208126367 -410.208126367 Force two-norm initial, final = 0.69547 4.47767e-12 Force max component initial, final = 0.630756 2.77228e-12 Final line search alpha, max atom move = 1 2.77228e-12 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50058 | 0.50058 | 0.50058 | 0.0 | 82.23 Neigh | 0.025331 | 0.025331 | 0.025331 | 0.0 | 4.16 Comm | 0.019974 | 0.019974 | 0.019974 | 0.0 | 3.28 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 0.12 Other | | 0.06197 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 497092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497092 -410.26588 -410.26588 -184.07828 235.65512 -95.085318 -692.80465 -410.26588 0 497100 -410.26763 -410.26763 2.9247214 170.25905 -191.53249 30.047607 -410.26763 0 497200 -410.26831 -410.26831 -0.47356119 0.095541771 -0.37772356 -1.1385018 -410.26831 0 497300 -410.26831 -410.26831 -0.43003258 -1.2592007 -1.0237463 0.99284927 -410.26831 0 497400 -410.26831 -410.26831 0.035025504 -0.57756522 -0.22778795 0.91042968 -410.26831 0 497500 -410.26831 -410.26831 0.045702789 0.34939403 -0.1553465 -0.056939167 -410.26831 0 497600 -410.26831 -410.26831 0.0082503003 0.0021724145 0.0019839486 0.020594538 -410.26831 0 497700 -410.26831 -410.26831 7.6978486e-05 0.00017062406 0.00014463855 -8.4327156e-05 -410.26831 0 497800 -410.26831 -410.26831 6.594808e-08 6.2723628e-06 3.0676394e-06 -9.142158e-06 -410.26831 0 497854 -410.26831 -410.26831 1.9371105e-07 3.5564345e-07 5.5520841e-08 1.6996887e-07 -410.26831 0 Loop time of 0.646499 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 = -410.265875103 -410.268308583 -410.268308583 Force two-norm initial, final = 0.659518 6.11948e-10 Force max component initial, final = 0.592945 3.04256e-10 Final line search alpha, max atom move = 1 3.04256e-10 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5387 | 0.5387 | 0.5387 | 0.0 | 83.33 Neigh | 0.020176 | 0.020176 | 0.020176 | 0.0 | 3.12 Comm | 0.021034 | 0.021034 | 0.021034 | 0.0 | 3.25 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.02 Modify | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 0.11 Other | | 0.0657 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 497854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497854 -410.31603 -410.31603 -143.7105 227.85828 -83.083272 -575.9065 -410.31603 0 497900 -410.31762 -410.31762 0.38895471 17.410452 -10.307073 -5.9365146 -410.31762 0 498000 -410.31768 -410.31768 -1.9077961 -2.591462 -2.3706151 -0.76131126 -410.31768 0 498100 -410.31768 -410.31768 -0.33459839 -0.018340267 -1.0257542 0.04029926 -410.31768 0 498200 -410.31768 -410.31768 -0.27568392 -0.50259689 -0.15590895 -0.16854593 -410.31768 0 498292 -410.31768 -410.31768 -0.021603463 -0.021624583 -0.032604933 -0.010580874 -410.31768 0 Loop time of 0.36787 on 1 procs for 438 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.316025832 -410.317675929 -410.317675929 Force two-norm initial, final = 0.556592 3.49688e-05 Force max component initial, final = 0.492818 2.78994e-05 Final line search alpha, max atom move = 1 2.78994e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29341 | 0.29341 | 0.29341 | 0.0 | 79.76 Neigh | 0.026145 | 0.026145 | 0.026145 | 0.0 | 7.11 Comm | 0.012613 | 0.012613 | 0.012613 | 0.0 | 3.43 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.03 Modify | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.11 Other | | 0.03521 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 498292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498292 -410.34846 -410.34846 -81.287636 195.7775 -64.078651 -375.56176 -410.34846 0 498300 -410.34894 -410.34894 17.56202 -20.156274 68.924129 3.9182054 -410.34894 0 498400 -410.34914 -410.34914 4.1561863 3.7663103 4.6138685 4.0883802 -410.34914 0 498500 -410.34914 -410.34914 0.04589202 -2.276072 1.8686573 0.54509069 -410.34914 0 498600 -410.34915 -410.34915 -0.0017614335 -0.0028775358 0.0069058812 -0.0093126458 -410.34915 0 498700 -410.34915 -410.34915 -0.0065185755 -0.0062354819 -0.0069532743 -0.0063669704 -410.34915 0 498800 -410.34915 -410.34915 1.9679738e-08 2.1947315e-08 1.8608136e-08 1.8483764e-08 -410.34915 0 498838 -410.34915 -410.34915 -6.7592293e-08 -9.533407e-08 -4.24755e-08 -6.496731e-08 -410.34915 0 Loop time of 0.456021 on 1 procs for 546 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.348459451 -410.349145146 -410.349145146 Force two-norm initial, final = 0.379256 1.07573e-10 Force max component initial, final = 0.321338 8.15478e-11 Final line search alpha, max atom move = 1 8.15478e-11 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.364 | 0.364 | 0.364 | 0.0 | 79.82 Neigh | 0.031141 | 0.031141 | 0.031141 | 0.0 | 6.83 Comm | 0.015569 | 0.015569 | 0.015569 | 0.0 | 3.41 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.03 Modify | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.11 Other | | 0.04467 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 498838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498838 -410.35716 -410.35716 -3.2594445 136.38294 -43.035568 -103.12571 -410.35716 0 498900 -410.35723 -410.35723 1.4682545 4.5937826 -7.1207579 6.9317387 -410.35723 0 499000 -410.35723 -410.35723 -0.19078554 -0.92238197 -0.19335262 0.54337797 -410.35723 0 499100 -410.35723 -410.35723 -0.57316015 -1.2597866 -0.37821054 -0.081483301 -410.35723 0 499200 -410.35723 -410.35723 -0.030728383 -0.031891926 0.030870737 -0.09116396 -410.35723 0 499300 -410.35723 -410.35723 -0.024850887 -0.026773075 -0.03081926 -0.016960324 -410.35723 0 499400 -410.35723 -410.35723 -0.012293476 -0.017689764 -0.0082687168 -0.010921947 -410.35723 0 499500 -410.35723 -410.35723 -0.00086148758 -0.00062589071 -0.0013987287 -0.00055984334 -410.35723 0 499600 -410.35723 -410.35723 8.2524544e-07 -3.339845e-07 -2.5058054e-07 3.0603014e-06 -410.35723 0 499629 -410.35723 -410.35723 -2.3075898e-10 -1.8382335e-08 9.1313047e-09 8.558753e-09 -410.35723 0 Loop time of 0.677115 on 1 procs for 791 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 = -410.357155522 -410.357232509 -410.357232509 Force two-norm initial, final = 0.153839 1.06168e-10 Force max component initial, final = 0.116684 2.08412e-11 Final line search alpha, max atom move = 1 2.08412e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57472 | 0.57472 | 0.57472 | 0.0 | 84.88 Neigh | 0.008985 | 0.008985 | 0.008985 | 0.0 | 1.33 Comm | 0.021744 | 0.021744 | 0.021744 | 0.0 | 3.21 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00088716 | 0.00088716 | 0.00088716 | 0.0 | 0.13 Other | | 0.07062 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 499629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499629 -410.33961 -410.33961 78.560394 54.581493 -24.197945 205.29764 -410.33961 0 499700 -410.3399 -410.3399 0.53146293 -0.56600904 -0.14826759 2.3086654 -410.3399 0 499800 -410.3399 -410.3399 0.19572764 0.25036282 0.10692729 0.22989282 -410.3399 0 499900 -410.3399 -410.3399 0.0016391861 0.0079601884 -0.0063627374 0.0033201072 -410.3399 0 500000 -410.3399 -410.3399 -0.0027940707 -0.002832893 -0.0029648086 -0.0025845105 -410.3399 0 500100 -410.3399 -410.3399 5.800674e-07 7.2115234e-07 6.680362e-07 3.5101366e-07 -410.3399 0 500181 -410.3399 -410.3399 1.0205232e-08 5.5268828e-08 -6.7318285e-09 -1.7921302e-08 -410.3399 0 Loop time of 0.472416 on 1 procs for 552 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.339607848 -410.339902663 -410.339902663 Force two-norm initial, final = 0.196594 5.13334e-11 Force max component initial, final = 0.175644 4.72886e-11 Final line search alpha, max atom move = 1 4.72886e-11 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39628 | 0.39628 | 0.39628 | 0.0 | 83.88 Neigh | 0.011389 | 0.011389 | 0.011389 | 0.0 | 2.41 Comm | 0.015204 | 0.015204 | 0.015204 | 0.0 | 3.22 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.13 Other | | 0.04884 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 500181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500181 -410.29784 -410.29784 149.55063 -39.118538 -9.5611037 497.33154 -410.29784 0 500200 -410.29902 -410.29902 -127.49169 -161.98682 -54.381051 -166.1072 -410.29902 0 500300 -410.29916 -410.29916 6.4146228 4.1093795 6.1737007 8.9607883 -410.29916 0 500400 -410.29916 -410.29916 0.75920374 0.33070402 0.54749488 1.3994123 -410.29916 0 500500 -410.29916 -410.29916 2.3875124 1.803106 2.9038412 2.4555899 -410.29916 0 500600 -410.29916 -410.29916 -0.052642503 -0.013496669 -0.13804931 -0.0063815341 -410.29916 0 500700 -410.29916 -410.29916 -0.00029678908 0.001306758 -0.0033879125 0.0011907873 -410.29916 0 500761 -410.29916 -410.29916 -0.00016137913 -0.00016068285 -0.00017650291 -0.00014695163 -410.29916 0 Loop time of 0.525284 on 1 procs for 580 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 = -410.297840701 -410.299160905 -410.299160905 Force two-norm initial, final = 0.452789 3.29623e-07 Force max component initial, final = 0.425522 1.51036e-07 Final line search alpha, max atom move = 1 1.51036e-07 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43538 | 0.43538 | 0.43538 | 0.0 | 82.88 Neigh | 0.017516 | 0.017516 | 0.017516 | 0.0 | 3.33 Comm | 0.017203 | 0.017203 | 0.017203 | 0.0 | 3.28 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 0.13 Other | | 0.0544 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 500761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500761 -410.23731 -410.23731 197.17626 -133.13337 0.51004961 724.15211 -410.23731 0 500800 -410.23984 -410.23984 -7.9039025 -7.6552949 -5.1981688 -10.858244 -410.23984 0 500900 -410.23993 -410.23993 -0.6367002 -0.55643962 -0.94331102 -0.41034996 -410.23993 0 501000 -410.23993 -410.23993 0.041799124 -0.0066243084 0.042631159 0.08939052 -410.23993 0 501100 -410.23993 -410.23993 0.0091150452 0.005578461 0.0094290299 0.012337645 -410.23993 0 501200 -410.23993 -410.23993 8.98069e-08 1.1887039e-06 1.3333787e-07 -1.0526211e-06 -410.23993 0 501296 -410.23993 -410.23993 3.0786776e-09 8.0181368e-09 -2.1606741e-09 3.3785701e-09 -410.23993 0 Loop time of 0.483852 on 1 procs for 535 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.237306026 -410.239929008 -410.239929008 Force two-norm initial, final = 0.665602 2.39457e-11 Force max component initial, final = 0.619665 6.8636e-12 Final line search alpha, max atom move = 1 6.8636e-12 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39419 | 0.39419 | 0.39419 | 0.0 | 81.47 Neigh | 0.024638 | 0.024638 | 0.024638 | 0.0 | 5.09 Comm | 0.01605 | 0.01605 | 0.01605 | 0.0 | 3.32 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00058508 | 0.00058508 | 0.00058508 | 0.0 | 0.12 Other | | 0.04827 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 501296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501296 -410.16466 -410.16466 222.91923 -209.07453 9.8663934 867.96582 -410.16466 0 501300 -410.16645 -410.16645 -995.39058 -987.57084 -1710.0482 -288.55271 -410.16645 0 501400 -410.1683 -410.1683 -8.0161329 -1.5872614 -11.106025 -11.355112 -410.1683 0 501500 -410.16831 -410.16831 -0.68200063 -0.56362039 -0.51159078 -0.97079073 -410.16831 0 501600 -410.16831 -410.16831 -1.1121471 -2.2629998 -0.2358312 -0.83761025 -410.16831 0 501700 -410.16831 -410.16831 0.25687466 0.32989819 0.6366257 -0.19589991 -410.16831 0 501800 -410.16831 -410.16831 -0.11783281 -0.0091701403 0.33020082 -0.67452909 -410.16831 0 501900 -410.16831 -410.16831 -0.040854662 -0.071174483 -0.039792721 -0.011596783 -410.16831 0 502000 -410.16831 -410.16831 0.00068935611 0.14118386 -0.017086233 -0.12202956 -410.16831 0 502100 -410.16831 -410.16831 -9.2731625e-05 -2.7137482e-05 -9.0414319e-06 -0.00024201596 -410.16831 0 502200 -410.16831 -410.16831 -4.4497983e-09 1.0326612e-08 -9.5986037e-09 -1.4077404e-08 -410.16831 0 502300 -410.16831 -410.16831 -5.5760035e-09 3.9362791e-09 -2.4211954e-08 3.5476641e-09 -410.16831 0 502314 -410.16831 -410.16831 -2.5489429e-08 -3.134877e-08 -2.8949563e-08 -1.6169954e-08 -410.16831 0 Loop time of 0.851744 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 = -410.164659797 -410.168306604 -410.168306604 Force two-norm initial, final = 0.805965 3.92522e-11 Force max component initial, final = 0.742841 2.68408e-11 Final line search alpha, max atom move = 1 2.68408e-11 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7101 | 0.7101 | 0.7101 | 0.0 | 83.37 Neigh | 0.027187 | 0.027187 | 0.027187 | 0.0 | 3.19 Comm | 0.027737 | 0.027737 | 0.027737 | 0.0 | 3.26 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.03 Modify | 0.00093341 | 0.00093341 | 0.00093341 | 0.0 | 0.11 Other | | 0.08555 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 502314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502314 -410.08635 -410.08635 240.04726 -245.84782 22.39246 943.59715 -410.08635 0 502400 -410.09051 -410.09051 1.5168456 10.075505 -10.172254 4.6472858 -410.09051 0 502500 -410.09053 -410.09053 0.66223237 -1.7757054 -0.98231681 4.7447193 -410.09053 0 502600 -410.09053 -410.09053 0.17599293 0.037359334 0.8001533 -0.30953383 -410.09053 0 502700 -410.09053 -410.09053 0.48853371 0.79570376 0.43314836 0.23674901 -410.09053 0 502773 -410.09053 -410.09053 -0.014678848 0.060852472 -0.041261947 -0.063627069 -410.09053 0 Loop time of 0.435353 on 1 procs for 459 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 = -410.086349376 -410.090529731 -410.090529731 Force two-norm initial, final = 0.879477 9.62948e-05 Force max component initial, final = 0.80771 5.44525e-05 Final line search alpha, max atom move = 1 5.44525e-05 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34406 | 0.34406 | 0.34406 | 0.0 | 79.03 Neigh | 0.032894 | 0.032894 | 0.032894 | 0.0 | 7.56 Comm | 0.014961 | 0.014961 | 0.014961 | 0.0 | 3.44 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.11 Other | | 0.04289 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 502773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502773 -410.05191 -410.05191 162.41675 48.656422 -58.914817 497.50865 -410.05191 0 502800 -410.05286 -410.05286 70.913855 35.506327 114.55084 62.684395 -410.05286 0 502900 -410.05294 -410.05294 -2.2225198 -0.67643624 -4.1479384 -1.8431848 -410.05294 0 503000 -410.05294 -410.05294 -0.96364579 -0.61493965 0.061373041 -2.3373708 -410.05294 0 503100 -410.05294 -410.05294 -0.47849589 -1.30174 0.61688357 -0.75063119 -410.05294 0 503200 -410.05294 -410.05294 0.060184402 0.12881552 0.019668524 0.032069162 -410.05294 0 503300 -410.05294 -410.05294 1.7697954e-05 6.2674465e-05 0.00024204374 -0.00025162434 -410.05294 0 503400 -410.05294 -410.05294 -2.1860391e-06 -7.0481193e-06 2.2840049e-05 -2.2350047e-05 -410.05294 0 503441 -410.05294 -410.05294 -2.5634888e-08 3.1789312e-06 -5.3306856e-06 2.0748497e-06 -410.05294 0 Loop time of 0.588966 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 = -410.051908579 -410.052942634 -410.052942634 Force two-norm initial, final = 0.450552 6.10903e-09 Force max component initial, final = 0.425944 4.56478e-09 Final line search alpha, max atom move = 1 4.56478e-09 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48628 | 0.48628 | 0.48628 | 0.0 | 82.56 Neigh | 0.022217 | 0.022217 | 0.022217 | 0.0 | 3.77 Comm | 0.019428 | 0.019428 | 0.019428 | 0.0 | 3.30 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.12 Other | | 0.0602 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 503441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503441 -409.96776 -409.96776 275.64523 -224.67807 27.661603 1023.9522 -409.96776 0 503500 -409.97234 -409.97234 -5.3380481 3.0930762 -3.6603055 -15.446915 -409.97234 0 503600 -409.97241 -409.97241 -11.844389 -15.791746 -5.8196773 -13.921742 -409.97241 0 503700 -409.97241 -409.97241 0.029482201 -0.020696097 0.009688969 0.09945373 -409.97241 0 503800 -409.97241 -409.97241 -0.0003525876 -0.00077590833 -1.8491727e-05 -0.00026336274 -409.97241 0 503900 -409.97241 -409.97241 -1.279644e-06 -4.4225651e-07 -4.4498596e-07 -2.9516896e-06 -409.97241 0 503983 -409.97241 -409.97241 2.1918172e-08 1.7263095e-08 2.672497e-08 2.176645e-08 -409.97241 0 Loop time of 0.512778 on 1 procs for 542 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.967763538 -409.972407348 -409.972407348 Force two-norm initial, final = 0.943759 3.97455e-11 Force max component initial, final = 0.876775 2.28882e-11 Final line search alpha, max atom move = 1 2.28882e-11 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41372 | 0.41372 | 0.41372 | 0.0 | 80.68 Neigh | 0.029327 | 0.029327 | 0.029327 | 0.0 | 5.72 Comm | 0.017267 | 0.017267 | 0.017267 | 0.0 | 3.37 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.12 Other | | 0.05174 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 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 : 503983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503983 -409.89417 -409.89417 282.26759 -180.92197 37.699027 990.02573 -409.89417 0 504000 -409.89783 -409.89783 10.515335 -5.9698733 0.2049188 37.310959 -409.89783 0 504100 -409.89833 -409.89833 -26.123506 -40.355704 -23.0834 -14.931413 -409.89833 0 504200 -409.89833 -409.89833 -0.56338789 0.018731114 -0.37093173 -1.337963 -409.89833 0 504300 -409.89833 -409.89833 -0.93677168 0.17394448 -1.8803546 -1.1039049 -409.89833 0 504400 -409.89833 -409.89833 0.021163953 -0.63224454 0.63025331 0.065483097 -409.89833 0 504500 -409.89833 -409.89833 0.073651137 0.061966752 0.050083745 0.10890291 -409.89833 0 504600 -409.89833 -409.89833 0.002257955 0.0025806026 0.0014701405 0.002723122 -409.89833 0 504700 -409.89833 -409.89833 -3.3601018e-06 -2.4038864e-06 -3.3995598e-06 -4.2768592e-06 -409.89833 0 504796 -409.89833 -409.89833 -9.2019877e-09 2.7418221e-09 -4.5993605e-08 1.5645819e-08 -409.89833 0 Loop time of 0.699936 on 1 procs for 813 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 = -409.894167925 -409.898334244 -409.898334244 Force two-norm initial, final = 0.904482 5.46189e-11 Force max component initial, final = 0.847921 3.94006e-11 Final line search alpha, max atom move = 1 3.94006e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57729 | 0.57729 | 0.57729 | 0.0 | 82.48 Neigh | 0.028451 | 0.028451 | 0.028451 | 0.0 | 4.06 Comm | 0.023753 | 0.023753 | 0.023753 | 0.0 | 3.39 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.11 Other | | 0.06949 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 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 : 504796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504796 -409.83085 -409.83085 273.31636 -124.00537 38.479156 905.47529 -409.83085 0 504800 -409.83224 -409.83224 -647.47834 -840.15287 -1364.6668 262.38461 -409.83224 0 504900 -409.83422 -409.83422 1.6167959 -2.3538823 2.5432644 4.6610054 -409.83422 0 505000 -409.83423 -409.83423 2.4546653 4.1571104 3.2053897 0.0014957591 -409.83423 0 505100 -409.83423 -409.83423 2.3226487 1.0818931 3.2012157 2.6848373 -409.83423 0 505200 -409.83423 -409.83423 -0.1326037 -0.22375056 0.62931962 -0.80338017 -409.83423 0 505300 -409.83423 -409.83423 0.0056021435 0.0048249116 0.0054058347 0.0065756842 -409.83423 0 505400 -409.83423 -409.83423 8.7724267e-06 1.0211974e-05 7.2912853e-06 8.8140212e-06 -409.83423 0 505500 -409.83423 -409.83423 3.4804404e-07 -1.9211841e-06 -4.5604329e-08 3.0109206e-06 -409.83423 0 505588 -409.83423 -409.83423 1.5136984e-08 -8.9207482e-09 -5.3492721e-08 1.0782442e-07 -409.83423 0 Loop time of 0.679163 on 1 procs for 792 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.830851276 -409.834226981 -409.834226981 Force two-norm initial, final = 0.820092 1.0482e-10 Force max component initial, final = 0.775697 9.23596e-11 Final line search alpha, max atom move = 1 9.23596e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56494 | 0.56494 | 0.56494 | 0.0 | 83.18 Neigh | 0.022797 | 0.022797 | 0.022797 | 0.0 | 3.36 Comm | 0.022114 | 0.022114 | 0.022114 | 0.0 | 3.26 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.11 Other | | 0.06837 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 53 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 : 505588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505588 -409.77928 -409.77928 241.62308 -77.993805 28.049765 774.81329 -409.77928 0 505600 -409.78127 -409.78127 -28.178108 -36.356089 -40.94114 -7.2370947 -409.78127 0 505700 -409.7817 -409.7817 -3.7890888 5.4731573 -5.5103063 -11.330117 -409.7817 0 505800 -409.7817 -409.7817 -0.34591845 -0.52135326 -0.19915852 -0.31724356 -409.7817 0 505900 -409.7817 -409.7817 -0.038922176 -0.27699192 0.093504439 0.066720947 -409.7817 0 506000 -409.7817 -409.7817 -0.0083742317 -0.0077980725 -0.0090390883 -0.0082855343 -409.7817 0 506100 -409.7817 -409.7817 8.958469e-07 3.6081777e-06 -1.0404642e-05 9.4840052e-06 -409.7817 0 506200 -409.7817 -409.7817 -6.1264601e-08 2.4307799e-08 -1.3030318e-07 -7.7798417e-08 -409.7817 0 506216 -409.7817 -409.7817 6.1286545e-09 1.7392118e-08 2.2694397e-08 -2.1700552e-08 -409.7817 0 Loop time of 0.544335 on 1 procs for 628 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 = -409.779279694 -409.781702726 -409.781702726 Force two-norm initial, final = 0.697692 3.46188e-11 Force max component initial, final = 0.663924 1.94508e-11 Final line search alpha, max atom move = 1 1.94508e-11 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4458 | 0.4458 | 0.4458 | 0.0 | 81.90 Neigh | 0.025896 | 0.025896 | 0.025896 | 0.0 | 4.76 Comm | 0.018051 | 0.018051 | 0.018051 | 0.0 | 3.32 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.03 Modify | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.12 Other | | 0.05379 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 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 : 506216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506216 -409.7394 -409.7394 191.93247 -52.82526 12.591895 616.03078 -409.7394 0 506300 -409.7409 -409.7409 5.8747887 13.525917 4.4197397 -0.32128998 -409.7409 0 506400 -409.74091 -409.74091 0.18174232 0.09663632 -0.69474622 1.1433369 -409.74091 0 506500 -409.74091 -409.74091 0.15125827 0.87187132 0.05025782 -0.46835434 -409.74091 0 506600 -409.74091 -409.74091 -0.0036351211 0.0042134273 -0.0077524286 -0.0073663622 -409.74091 0 506700 -409.74091 -409.74091 0.0010529809 0.0010823861 0.0008063613 0.0012701954 -409.74091 0 506800 -409.74091 -409.74091 8.5403539e-05 8.327509e-05 9.7202976e-05 7.5732552e-05 -409.74091 0 506900 -409.74091 -409.74091 -7.1799828e-10 2.2416045e-07 -3.8138043e-07 1.5506598e-07 -409.74091 0 506948 -409.74091 -409.74091 -1.0197334e-08 3.9230372e-08 1.0910878e-08 -8.0733252e-08 -409.74091 0 Loop time of 0.643089 on 1 procs for 732 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.739404339 -409.740911486 -409.740911486 Force two-norm initial, final = 0.55292 7.79181e-11 Force max component initial, final = 0.527981 6.91893e-11 Final line search alpha, max atom move = 1 6.91893e-11 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53688 | 0.53688 | 0.53688 | 0.0 | 83.48 Neigh | 0.019691 | 0.019691 | 0.019691 | 0.0 | 3.06 Comm | 0.020451 | 0.020451 | 0.020451 | 0.0 | 3.18 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.12 Other | | 0.06518 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 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 : 506948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506948 -409.71096 -409.71096 136.39626 -38.914807 1.0563226 447.04728 -409.71096 0 507000 -409.71171 -409.71171 -6.5559866 -44.182588 10.291753 14.222875 -409.71171 0 507100 -409.71173 -409.71173 -0.74640279 -1.0355132 -0.63225488 -0.5714403 -409.71173 0 507200 -409.71173 -409.71173 -0.32528686 -0.52428823 -0.0065912552 -0.44498111 -409.71173 0 507300 -409.71173 -409.71173 -0.048547463 0.038677084 -0.25202475 0.067705275 -409.71173 0 507400 -409.71173 -409.71173 0.00040897961 0.0010159444 0.00062327726 -0.00041228278 -409.71173 0 507500 -409.71173 -409.71173 0.0019703067 0.0016098557 0.0026135565 0.0016875079 -409.71173 0 507600 -409.71173 -409.71173 4.4187868e-06 4.3115974e-06 4.7340922e-06 4.2106709e-06 -409.71173 0 507615 -409.71173 -409.71173 -4.026762e-05 -3.8672213e-05 -4.4973453e-05 -3.7157194e-05 -409.71173 0 Loop time of 0.591075 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 = -409.710955115 -409.711729262 -409.711729262 Force two-norm initial, final = 0.400324 6.01203e-08 Force max component initial, final = 0.383218 3.85577e-08 Final line search alpha, max atom move = 1 3.85577e-08 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49458 | 0.49458 | 0.49458 | 0.0 | 83.68 Neigh | 0.015588 | 0.015588 | 0.015588 | 0.0 | 2.64 Comm | 0.019047 | 0.019047 | 0.019047 | 0.0 | 3.22 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 0.12 Other | | 0.061 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 507615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507615 -409.69444 -409.69444 84.289455 -21.80473 -2.3378356 277.01093 -409.69444 0 507700 -409.69472 -409.69472 0.20154571 0.19461201 0.32623677 0.083788355 -409.69472 0 507800 -409.69473 -409.69473 -0.11762718 -0.3153536 0.032094262 -0.069622211 -409.69473 0 507900 -409.69473 -409.69473 -0.00030325535 -0.0016311424 0.0016799242 -0.00095854786 -409.69473 0 507914 -409.69473 -409.69473 -0.00019348649 -0.0012484433 -0.00024037545 0.00090835925 -409.69473 0 Loop time of 0.257077 on 1 procs for 299 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.694444395 -409.694725567 -409.694725567 Force two-norm initial, final = 0.246885 2.27684e-06 Force max component initial, final = 0.237489 1.07043e-06 Final line search alpha, max atom move = 1 1.07043e-06 Iterations, force evaluations = 299 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21382 | 0.21382 | 0.21382 | 0.0 | 83.17 Neigh | 0.0088978 | 0.0088978 | 0.0088978 | 0.0 | 3.46 Comm | 0.0081964 | 0.0081964 | 0.0081964 | 0.0 | 3.19 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.03 Modify | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.12 Other | | 0.02579 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 507914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507914 -409.69081 -409.69081 39.845305 10.154609 -0.11439731 109.4957 -409.69081 0 508000 -409.69085 -409.69085 -0.52002009 0.69838041 -0.41905467 -1.839386 -409.69085 0 508100 -409.69085 -409.69085 -0.32547614 0.12194035 -1.0098588 -0.088509998 -409.69085 0 508200 -409.69085 -409.69085 -0.31063093 -0.88132055 0.43593052 -0.48650276 -409.69085 0 508300 -409.69085 -409.69085 0.051922522 0.037654382 0.047861266 0.07025192 -409.69085 0 508400 -409.69085 -409.69085 -0.0082736012 -0.0084391396 -0.0091170898 -0.0072645743 -409.69085 0 508500 -409.69085 -409.69085 -8.2132745e-07 -2.7130955e-06 -5.5499243e-06 5.7990375e-06 -409.69085 0 508600 -409.69085 -409.69085 -1.4024462e-08 -2.8481442e-08 3.4753273e-08 -4.8345217e-08 -409.69085 0 508700 -409.69085 -409.69085 4.1316906e-08 1.3052454e-07 5.154154e-09 -1.1727973e-08 -409.69085 0 508719 -409.69085 -409.69085 -1.3484916e-08 -1.8477031e-08 -4.1878675e-09 -1.778985e-08 -409.69085 0 Loop time of 0.674206 on 1 procs for 805 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 = -409.690812122 -409.690851523 -409.690851523 Force two-norm initial, final = 0.0968451 2.40292e-11 Force max component initial, final = 0.0938811 1.58426e-11 Final line search alpha, max atom move = 1 1.58426e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57755 | 0.57755 | 0.57755 | 0.0 | 85.66 Neigh | 0.006269 | 0.006269 | 0.006269 | 0.0 | 0.93 Comm | 0.020614 | 0.020614 | 0.020614 | 0.0 | 3.06 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00081325 | 0.00081325 | 0.00081325 | 0.0 | 0.12 Other | | 0.0688 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 508719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508719 -409.70019 -409.70019 -3.2200324 45.077096 3.3480846 -58.085278 -409.70019 0 508800 -409.70023 -409.70023 2.3160566 4.3221812 1.5233373 1.1026514 -409.70023 0 508900 -409.70023 -409.70023 -0.30888759 0.05182594 0.81874258 -1.7972313 -409.70023 0 509000 -409.70023 -409.70023 -0.17625161 -0.84418242 -0.51434425 0.82977184 -409.70023 0 509100 -409.70023 -409.70023 0.0067127361 0.0071571214 0.0020071296 0.010973957 -409.70023 0 509200 -409.70023 -409.70023 0.00034957052 0.0023969531 -0.00030879035 -0.0010394512 -409.70023 0 509300 -409.70023 -409.70023 -6.1947517e-06 -8.3542649e-06 -2.5516503e-06 -7.6783398e-06 -409.70023 0 509400 -409.70023 -409.70023 9.4795582e-09 -4.0284325e-07 -3.4030992e-07 7.7159185e-07 -409.70023 0 509436 -409.70023 -409.70023 1.4900675e-08 2.7657931e-08 2.1470573e-09 1.4897036e-08 -409.70023 0 Loop time of 0.619297 on 1 procs for 717 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.700188124 -409.700231756 -409.700231756 Force two-norm initial, final = 0.0696659 5.0993e-11 Force max component initial, final = 0.0498037 2.37138e-11 Final line search alpha, max atom move = 1 2.37138e-11 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52978 | 0.52978 | 0.52978 | 0.0 | 85.55 Neigh | 0.0047011 | 0.0047011 | 0.0047011 | 0.0 | 0.76 Comm | 0.019315 | 0.019315 | 0.019315 | 0.0 | 3.12 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.02 Modify | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 0.14 Other | | 0.06451 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 509436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509436 -409.72149 -409.72149 -56.84153 58.73935 3.4721774 -232.73612 -409.72149 0 509500 -409.72178 -409.72178 1.4201428 2.2352674 0.43561782 1.5895433 -409.72178 0 509600 -409.72179 -409.72179 0.78885507 0.52190379 1.0080722 0.8365892 -409.72179 0 509700 -409.72179 -409.72179 0.88741601 2.0096354 0.51657339 0.13603923 -409.72179 0 509800 -409.72179 -409.72179 -0.21862484 -0.21368112 -0.21630622 -0.22588717 -409.72179 0 509900 -409.72179 -409.72179 -0.00042296779 0.0029481416 0.0010050683 -0.0052221133 -409.72179 0 510000 -409.72179 -409.72179 -3.8859768e-05 0.00034924627 -0.0002133996 -0.00025242598 -409.72179 0 510088 -409.72179 -409.72179 -9.5883488e-06 -1.2430228e-05 -8.4406873e-06 -7.8941315e-06 -409.72179 0 Loop time of 0.572408 on 1 procs for 652 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 = -409.721487559 -409.721787377 -409.721787377 Force two-norm initial, final = 0.218106 2.0011e-08 Force max component initial, final = 0.199552 1.06569e-08 Final line search alpha, max atom move = 1 1.06569e-08 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48201 | 0.48201 | 0.48201 | 0.0 | 84.21 Neigh | 0.013595 | 0.013595 | 0.013595 | 0.0 | 2.37 Comm | 0.018018 | 0.018018 | 0.018018 | 0.0 | 3.15 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.03 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.12 Other | | 0.05791 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 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 : 510088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510088 -409.7535 -409.7535 -120.51014 57.969194 -3.1169864 -416.38262 -409.7535 0 510100 -409.7542 -409.7542 -10.704089 0.9413947 -36.551883 3.4982198 -409.7542 0 510200 -409.75433 -409.75433 0.49567442 -0.045292678 2.8822415 -1.3499255 -409.75433 0 510300 -409.75433 -409.75433 0.27578308 -2.0182906 1.2645988 1.5810411 -409.75433 0 510400 -409.75433 -409.75433 0.25412707 0.63866016 0.75194962 -0.62822858 -409.75433 0 510500 -409.75433 -409.75433 -0.009061131 -0.0087066114 -0.0091110942 -0.0093656874 -409.75433 0 510532 -409.75433 -409.75433 -2.2046535e-05 -3.4469412e-06 -4.4037081e-05 -1.8655581e-05 -409.75433 0 Loop time of 0.407888 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 = -409.753500377 -409.754328271 -409.754328271 Force two-norm initial, final = 0.378528 2.70932e-07 Force max component initial, final = 0.356993 6.01599e-08 Final line search alpha, max atom move = 1 6.01599e-08 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32505 | 0.32505 | 0.32505 | 0.0 | 79.69 Neigh | 0.029557 | 0.029557 | 0.029557 | 0.0 | 7.25 Comm | 0.013617 | 0.013617 | 0.013617 | 0.0 | 3.34 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.03 Modify | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.11 Other | | 0.03911 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 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 : 510532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510532 -409.79614 -409.79614 -188.58239 57.079187 -17.30832 -605.51804 -409.79614 0 510600 -409.79774 -409.79774 25.049833 13.091104 23.858575 38.19982 -409.79774 0 510700 -409.79778 -409.79778 -0.7716625 -0.95611143 -0.8673454 -0.49153067 -409.79778 0 510800 -409.79778 -409.79778 -0.0062177428 -0.10696108 0.15291952 -0.064611667 -409.79778 0 510900 -409.79778 -409.79778 -3.6145857e-06 0.00029606901 0.0003762288 -0.00068314157 -409.79778 0 511000 -409.79778 -409.79778 5.6474537e-09 -6.8970752e-08 2.7921285e-07 -1.9329974e-07 -409.79778 0 511036 -409.79778 -409.79778 -1.2590301e-08 -1.5406452e-09 1.2251191e-08 -4.848145e-08 -409.79778 0 Loop time of 0.435966 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 = -409.796135953 -409.797776711 -409.797776711 Force two-norm initial, final = 0.545059 4.31318e-11 Force max component initial, final = 0.51909 4.15644e-11 Final line search alpha, max atom move = 1 4.15644e-11 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35321 | 0.35321 | 0.35321 | 0.0 | 81.02 Neigh | 0.025718 | 0.025718 | 0.025718 | 0.0 | 5.90 Comm | 0.014469 | 0.014469 | 0.014469 | 0.0 | 3.32 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00049257 | 0.00049257 | 0.00049257 | 0.0 | 0.11 Other | | 0.04198 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 511036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511036 -409.85024 -409.85024 -248.22336 69.358531 -32.660269 -781.36835 -409.85024 0 511100 -409.85287 -409.85287 1.6345131 36.793753 -20.257384 -11.632831 -409.85287 0 511200 -409.8529 -409.8529 -2.0904667 -0.5442176 -1.8328618 -3.8943207 -409.8529 0 511300 -409.8529 -409.8529 -0.18395721 -1.5574751 0.17233967 0.83326378 -409.8529 0 511400 -409.8529 -409.8529 -0.32736964 -0.44746519 -0.2368858 -0.29775793 -409.8529 0 511500 -409.8529 -409.8529 0.022806219 0.029592748 0.048492515 -0.0096666066 -409.8529 0 511600 -409.8529 -409.8529 8.692885e-05 -1.7763268e-05 0.00011515387 0.00016339595 -409.8529 0 511700 -409.8529 -409.8529 2.1815559e-07 2.0963365e-06 7.8566291e-07 -2.2275326e-06 -409.8529 0 511800 -409.8529 -409.8529 -8.6717015e-08 -3.6381835e-07 1.2518266e-07 -2.1515353e-08 -409.8529 0 511820 -409.8529 -409.8529 -4.6163039e-08 -4.0868743e-08 -4.1870761e-08 -5.5749613e-08 -409.8529 0 Loop time of 0.693809 on 1 procs for 784 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 = -409.850238538 -409.852898635 -409.852898635 Force two-norm initial, final = 0.70138 7.0497e-11 Force max component initial, final = 0.669721 4.77882e-11 Final line search alpha, max atom move = 1 4.77882e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57943 | 0.57943 | 0.57943 | 0.0 | 83.51 Neigh | 0.021854 | 0.021854 | 0.021854 | 0.0 | 3.15 Comm | 0.022084 | 0.022084 | 0.022084 | 0.0 | 3.18 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.03 Modify | 0.00081253 | 0.00081253 | 0.00081253 | 0.0 | 0.12 Other | | 0.06943 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 511820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511820 -409.91615 -409.91615 -284.21244 102.78727 -40.456904 -914.9677 -409.91615 0 511900 -409.91975 -409.91975 4.5348756 10.126894 36.338752 -32.861019 -409.91975 0 512000 -409.91981 -409.91981 -6.7845737 -6.5475501 -9.9336061 -3.8725647 -409.91981 0 512100 -409.91981 -409.91981 -1.1083126 -0.67311671 -1.330914 -1.320907 -409.91981 0 512200 -409.91981 -409.91981 0.13206845 0.089491194 -0.14061459 0.44732874 -409.91981 0 512300 -409.91981 -409.91981 -0.00031417104 0.002171483 -0.0022855088 -0.00082848735 -409.91981 0 512400 -409.91981 -409.91981 -1.0845412e-05 5.3921214e-05 5.9590342e-05 -0.00014604779 -409.91981 0 512500 -409.91981 -409.91981 6.6484388e-05 4.4108162e-05 7.6784999e-05 7.8560002e-05 -409.91981 0 512600 -409.91981 -409.91981 1.021892e-08 1.0666973e-08 3.1806184e-08 -1.1816398e-08 -409.91981 0 512653 -409.91981 -409.91981 1.4180601e-09 2.2880218e-09 1.2778955e-09 6.8826299e-10 -409.91981 0 Loop time of 0.735372 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 = -409.916148228 -409.919809578 -409.919809578 Force two-norm initial, final = 0.82275 9.54237e-12 Force max component initial, final = 0.784045 2.05677e-12 Final line search alpha, max atom move = 1 2.05677e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58773 | 0.58773 | 0.58773 | 0.0 | 79.92 Neigh | 0.053232 | 0.053232 | 0.053232 | 0.0 | 7.24 Comm | 0.024378 | 0.024378 | 0.024378 | 0.0 | 3.32 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 0.11 Other | | 0.0691 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 Neighbor list builds = 120 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 512653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512653 -409.99232 -409.99232 -293.44368 146.46533 -36.901941 -989.89444 -409.99232 0 512700 -409.99655 -409.99655 29.220609 55.250154 7.5411812 24.87049 -409.99655 0 512800 -409.99672 -409.99672 -0.63754238 -4.1627966 -2.6347913 4.8849608 -409.99672 0 512900 -409.99672 -409.99672 1.7332315 3.503809 0.78155863 0.91432693 -409.99672 0 513000 -409.99672 -409.99672 1.4750471 2.5006009 -0.0097471339 1.9342874 -409.99672 0 513100 -409.99672 -409.99672 0.50305749 0.40674694 0.47096304 0.6314625 -409.99672 0 513200 -409.99672 -409.99672 0.0037314826 0.0085141332 0.002901131 -0.00022081653 -409.99672 0 513300 -409.99672 -409.99672 -8.798152e-05 0.0008208087 0.00046943016 -0.0015541834 -409.99672 0 513400 -409.99672 -409.99672 -2.0159561e-05 -1.750571e-05 -1.7817081e-05 -2.5155892e-05 -409.99672 0 513500 -409.99672 -409.99672 1.2242601e-08 -1.4327364e-09 2.2255203e-08 1.5905335e-08 -409.99672 0 513504 -409.99672 -409.99672 -2.0701717e-08 -3.4072315e-08 -2.9269996e-08 1.2371599e-09 -409.99672 0 Loop time of 0.760282 on 1 procs for 851 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.992315859 -409.996721408 -409.996721408 Force two-norm initial, final = 0.89473 3.98034e-11 Force max component initial, final = 0.848024 2.91759e-11 Final line search alpha, max atom move = 1 2.91759e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62529 | 0.62529 | 0.62529 | 0.0 | 82.24 Neigh | 0.034833 | 0.034833 | 0.034833 | 0.0 | 4.58 Comm | 0.024604 | 0.024604 | 0.024604 | 0.0 | 3.24 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00087667 | 0.00087667 | 0.00087667 | 0.0 | 0.12 Other | | 0.07451 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 78 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 513504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513504 -410.07507 -410.07507 -284.74601 180.86657 -26.791198 -1008.3134 -410.07507 0 513600 -410.07981 -410.07981 -11.482489 -15.80816 -5.0728961 -13.566411 -410.07981 0 513700 -410.07983 -410.07983 -1.5475639 -0.27767897 -1.6070357 -2.7579771 -410.07983 0 513800 -410.07984 -410.07984 -0.95102064 -1.088916 0.45159654 -2.2157425 -410.07984 0 513900 -410.07984 -410.07984 0.34714337 0.82034101 0.42578769 -0.20469861 -410.07984 0 514000 -410.07984 -410.07984 0.030355333 -0.057435555 -0.0022218165 0.15072337 -410.07984 0 514100 -410.07984 -410.07984 0.006679658 0.0085028147 0.0032734863 0.008262673 -410.07984 0 514200 -410.07984 -410.07984 6.0673375e-05 0.00038926687 0.00012886829 -0.00033611503 -410.07984 0 514300 -410.07984 -410.07984 -1.0039286e-09 1.3957336e-08 -1.1436815e-08 -5.5323072e-09 -410.07984 0 514317 -410.07984 -410.07984 -9.9676585e-08 -1.1749941e-07 -9.5240526e-08 -8.6289819e-08 -410.07984 0 Loop time of 0.768756 on 1 procs for 813 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 = -410.075073151 -410.079836423 -410.079836423 Force two-norm initial, final = 0.917192 1.49629e-10 Force max component initial, final = 0.86357 1.00584e-10 Final line search alpha, max atom move = 1 1.00584e-10 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62297 | 0.62297 | 0.62297 | 0.0 | 81.04 Neigh | 0.044437 | 0.044437 | 0.044437 | 0.0 | 5.78 Comm | 0.025043 | 0.025043 | 0.025043 | 0.0 | 3.26 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00086355 | 0.00086355 | 0.00086355 | 0.0 | 0.11 Other | | 0.07528 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 90 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 514317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514317 -410.15926 -410.15926 -271.60922 184.12225 -18.966198 -979.98372 -410.15926 0 514400 -410.16394 -410.16394 5.8119729 7.8552919 4.7319088 4.8487179 -410.16394 0 514500 -410.16395 -410.16395 -0.15946938 -1.90585 0.93222453 0.49521732 -410.16395 0 514600 -410.16395 -410.16395 -0.0049339741 -0.14162071 0.072507669 0.054311123 -410.16395 0 514700 -410.16395 -410.16395 -0.030134479 -0.084598448 -0.016612881 0.010807893 -410.16395 0 514800 -410.16395 -410.16395 -0.005331637 0.0085468118 -0.021970036 -0.0025716869 -410.16395 0 514900 -410.16395 -410.16395 -3.3432249e-05 -9.0190513e-05 -0.00017903464 0.00016892841 -410.16395 0 515000 -410.16395 -410.16395 -1.0371682e-07 -1.949316e-07 4.0083774e-07 -5.1705661e-07 -410.16395 0 515100 -410.16395 -410.16395 -7.8919578e-09 -6.0930655e-10 -2.4638396e-08 1.571829e-09 -410.16395 0 515175 -410.16395 -410.16395 -1.5984706e-08 -3.0893142e-08 -2.407458e-08 7.0136032e-09 -410.16395 0 Loop time of 0.760252 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 = -410.159263406 -410.163954339 -410.163954339 Force two-norm initial, final = 0.894263 3.4503e-11 Force max component initial, final = 0.839092 2.64388e-11 Final line search alpha, max atom move = 1 2.64388e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63158 | 0.63158 | 0.63158 | 0.0 | 83.07 Neigh | 0.027683 | 0.027683 | 0.027683 | 0.0 | 3.64 Comm | 0.024248 | 0.024248 | 0.024248 | 0.0 | 3.19 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00087833 | 0.00087833 | 0.00087833 | 0.0 | 0.12 Other | | 0.07571 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 Neighbor list builds = 62 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 : 515175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515175 -410.2389 -410.2389 -260.63994 144.75321 -19.768612 -906.90441 -410.2389 0 515200 -410.24276 -410.24276 -73.589868 23.139056 -122.28817 -121.62049 -410.24276 0 515300 -410.24304 -410.24304 -5.38057 -7.9932074 -8.5908926 0.44239011 -410.24304 0 515400 -410.24304 -410.24304 -0.67225543 -1.0053744 -0.54375117 -0.46764072 -410.24304 0 515500 -410.24304 -410.24304 -0.0021249371 -0.0048928774 -0.00039493438 -0.0010869996 -410.24304 0 515600 -410.24304 -410.24304 3.1414837e-06 3.0246044e-06 3.2948209e-06 3.1050258e-06 -410.24304 0 515670 -410.24304 -410.24304 -4.3644154e-09 -4.9161587e-08 -7.8679853e-09 4.3936326e-08 -410.24304 0 Loop time of 0.455427 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 = -410.238903158 -410.243043766 -410.243043766 Force two-norm initial, final = 0.824981 5.959e-11 Force max component initial, final = 0.776335 4.20642e-11 Final line search alpha, max atom move = 1 4.20642e-11 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36707 | 0.36707 | 0.36707 | 0.0 | 80.60 Neigh | 0.028486 | 0.028486 | 0.028486 | 0.0 | 6.25 Comm | 0.015073 | 0.015073 | 0.015073 | 0.0 | 3.31 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.03 Modify | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.11 Other | | 0.04414 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 515670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515670 -410.30747 -410.30747 -241.80636 72.986867 -23.438356 -774.96759 -410.30747 0 515700 -410.31039 -410.31039 -55.330532 -105.15517 -24.160721 -36.675708 -410.31039 0 515800 -410.31053 -410.31053 -1.5109189 1.6538192 -9.2176007 3.0310247 -410.31053 0 515900 -410.31053 -410.31053 -0.89929668 -0.78892756 -0.64441646 -1.264546 -410.31053 0 516000 -410.31053 -410.31053 -0.3881436 -0.19599205 0.037091651 -1.0055304 -410.31053 0 516100 -410.31053 -410.31053 -0.1650109 -0.15332375 -0.48472267 0.14301374 -410.31053 0 516200 -410.31053 -410.31053 -0.026309718 -0.038307745 -0.10381509 0.063193677 -410.31053 0 516300 -410.31053 -410.31053 -0.017323617 -0.040286727 -0.028563038 0.016878913 -410.31053 0 516341 -410.31053 -410.31053 0.0042035665 -0.0010348988 0.0045134789 0.0091321193 -410.31053 0 Loop time of 0.600131 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 = -410.307465518 -410.310532758 -410.310532758 Force two-norm initial, final = 0.700188 1.08148e-05 Force max component initial, final = 0.663244 7.81697e-06 Final line search alpha, max atom move = 1 7.81697e-06 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48683 | 0.48683 | 0.48683 | 0.0 | 81.12 Neigh | 0.034881 | 0.034881 | 0.034881 | 0.0 | 5.81 Comm | 0.019792 | 0.019792 | 0.019792 | 0.0 | 3.30 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00068521 | 0.00068521 | 0.00068521 | 0.0 | 0.11 Other | | 0.05781 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 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 : 516341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516341 -410.35806 -410.35806 -197.75544 -10.308259 -16.166624 -566.79143 -410.35806 0 516400 -410.35967 -410.35967 3.872421 11.188744 2.1504378 -1.7219183 -410.35967 0 516500 -410.35971 -410.35971 -0.46530427 -3.4015484 2.3922374 -0.38660179 -410.35971 0 516600 -410.35971 -410.35971 0.70249082 0.60392361 0.51226058 0.99128826 -410.35971 0 516700 -410.35971 -410.35971 0.16688117 0.36333465 0.74866968 -0.61136081 -410.35971 0 516800 -410.35971 -410.35971 -0.0018934659 -0.0014493731 -0.0023323277 -0.0018986968 -410.35971 0 516877 -410.35971 -410.35971 7.4231056e-06 0.00035658192 -0.00023244305 -0.00010186956 -410.35971 0 Loop time of 0.485207 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 = -410.358062508 -410.359714056 -410.359714056 Force two-norm initial, final = 0.510347 3.83655e-07 Force max component initial, final = 0.484982 3.05032e-07 Final line search alpha, max atom move = 1 3.05032e-07 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39512 | 0.39512 | 0.39512 | 0.0 | 81.43 Neigh | 0.026363 | 0.026363 | 0.026363 | 0.0 | 5.43 Comm | 0.01585 | 0.01585 | 0.01585 | 0.0 | 3.27 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.11 Other | | 0.04724 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 516877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516877 -410.38466 -410.38466 -123.66882 -91.510653 8.621285 -288.11709 -410.38466 0 516900 -410.38507 -410.38507 16.875427 24.637224 25.571987 0.41706977 -410.38507 0 517000 -410.38511 -410.38511 -1.9114233 0.26306907 -4.4075052 -1.5898339 -410.38511 0 517100 -410.38511 -410.38511 -2.4224919 -2.3567067 -4.845264 -0.065505047 -410.38511 0 517200 -410.38511 -410.38511 -0.65007983 -0.57063511 -0.30621957 -1.0733848 -410.38511 0 517300 -410.38511 -410.38511 0.73587257 0.65272228 1.1758312 0.37906418 -410.38511 0 517400 -410.38511 -410.38511 0.044084569 0.033045993 0.24531166 -0.14610395 -410.38511 0 517500 -410.38511 -410.38511 0.0065938332 -0.015120083 -0.078778025 0.11367961 -410.38511 0 517600 -410.38511 -410.38511 8.7510685e-05 -0.010932782 -0.014203972 0.025399286 -410.38511 0 517700 -410.38511 -410.38511 6.4377912e-07 2.7874244e-06 -1.596092e-06 7.4000494e-07 -410.38511 0 517800 -410.38511 -410.38511 -7.7052992e-08 8.1717998e-08 -2.2634327e-07 -8.6533704e-08 -410.38511 0 517872 -410.38511 -410.38511 9.2295938e-09 3.7951079e-09 1.1541202e-08 1.2352471e-08 -410.38511 0 Loop time of 0.828739 on 1 procs for 995 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.384658528 -410.385108941 -410.385108941 Force two-norm initial, final = 0.271771 1.56017e-11 Force max component initial, final = 0.246491 1.05682e-11 Final line search alpha, max atom move = 1 1.05682e-11 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70802 | 0.70802 | 0.70802 | 0.0 | 85.43 Neigh | 0.011191 | 0.011191 | 0.011191 | 0.0 | 1.35 Comm | 0.025939 | 0.025939 | 0.025939 | 0.0 | 3.13 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00092506 | 0.00092506 | 0.00092506 | 0.0 | 0.11 Other | | 0.08247 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 517872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517872 -410.38441 -410.38441 -31.741987 -164.08416 46.92869 21.92951 -410.38441 0 517900 -410.38446 -410.38446 -2.346627 1.278116 -0.2372284 -8.0807686 -410.38446 0 518000 -410.38446 -410.38446 -3.0479941 -3.9587205 -2.4844245 -2.7008372 -410.38446 0 518100 -410.38446 -410.38446 -1.4118658 -1.9500789 -0.021449497 -2.2640692 -410.38446 0 518200 -410.38446 -410.38446 -1.0375319 -0.3253456 -1.8615289 -0.92572129 -410.38446 0 518300 -410.38446 -410.38446 -1.0318522 -0.99823794 -1.3834927 -0.71382594 -410.38446 0 518400 -410.38446 -410.38446 -0.020559757 -0.018093103 -0.028774646 -0.014811522 -410.38446 0 518500 -410.38446 -410.38446 -2.6904672e-05 -2.8166359e-05 -4.9113534e-05 -3.4341216e-06 -410.38446 0 518600 -410.38446 -410.38446 -5.3958087e-08 -8.1067395e-07 1.5215811e-06 -8.7278141e-07 -410.38446 0 518689 -410.38446 -410.38446 1.9196455e-09 2.5231151e-09 2.1944712e-09 1.0413503e-09 -410.38446 0 Loop time of 0.692511 on 1 procs for 817 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.384411771 -410.384461302 -410.384461302 Force two-norm initial, final = 0.149396 3.50673e-12 Force max component initial, final = 0.140364 2.15858e-12 Final line search alpha, max atom move = 1 2.15858e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59752 | 0.59752 | 0.59752 | 0.0 | 86.28 Neigh | 0.0026948 | 0.0026948 | 0.0026948 | 0.0 | 0.39 Comm | 0.021229 | 0.021229 | 0.021229 | 0.0 | 3.07 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.11 Other | | 0.07015 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 518689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518689 -410.35919 -410.35919 56.621379 -224.01391 89.022051 304.85599 -410.35919 0 518700 -410.35962 -410.35962 -7.9483573 -20.205607 21.645832 -25.285297 -410.35962 0 518800 -410.3597 -410.3597 2.036475 -2.383365 2.2017089 6.2910811 -410.3597 0 518900 -410.3597 -410.3597 -0.018993913 -0.059444262 0.037452778 -0.034990256 -410.3597 0 519000 -410.3597 -410.3597 -0.0079535995 0.064818387 -0.060320629 -0.028358556 -410.3597 0 519100 -410.3597 -410.3597 1.2248948e-05 2.3789322e-05 -2.0187796e-06 1.4976302e-05 -410.3597 0 519115 -410.3597 -410.3597 -1.1080497e-07 4.8645919e-07 -2.3993014e-07 -5.7894396e-07 -410.3597 0 Loop time of 0.360111 on 1 procs for 426 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.359185338 -410.359704403 -410.359704403 Force two-norm initial, final = 0.344842 5.79248e-09 Force max component initial, final = 0.260781 1.5607e-09 Final line search alpha, max atom move = 1 1.5607e-09 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30065 | 0.30065 | 0.30065 | 0.0 | 83.49 Neigh | 0.012238 | 0.012238 | 0.012238 | 0.0 | 3.40 Comm | 0.011426 | 0.011426 | 0.011426 | 0.0 | 3.17 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.03 Modify | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.12 Other | | 0.03525 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 519115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519115 -410.31464 -410.31464 123.46414 -268.67703 124.25632 514.81312 -410.31464 0 519200 -410.31601 -410.31601 -1.5475272 -1.555636 -1.6027587 -1.484187 -410.31601 0 519300 -410.31602 -410.31602 0.025389639 0.049354076 0.23508346 -0.20826862 -410.31602 0 519400 -410.31602 -410.31602 0.014503671 0.024533766 0.020732187 -0.0017549379 -410.31602 0 519500 -410.31602 -410.31602 -0.0012227885 -0.00056000178 -0.00064489462 -0.002463469 -410.31602 0 519600 -410.31602 -410.31602 1.6672667e-08 -5.1686532e-07 5.1104253e-07 5.5840791e-08 -410.31602 0 519625 -410.31602 -410.31602 4.6943099e-09 -1.3577261e-08 2.452797e-08 3.1322209e-09 -410.31602 0 Loop time of 0.470692 on 1 procs for 510 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 = -410.314641221 -410.316020829 -410.316020829 Force two-norm initial, final = 0.530857 2.70771e-11 Force max component initial, final = 0.440402 2.09825e-11 Final line search alpha, max atom move = 1 2.09825e-11 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39043 | 0.39043 | 0.39043 | 0.0 | 82.95 Neigh | 0.016892 | 0.016892 | 0.016892 | 0.0 | 3.59 Comm | 0.015041 | 0.015041 | 0.015041 | 0.0 | 3.20 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.11 Other | | 0.04771 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 38 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 519625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519625 -410.25791 -410.25791 166.19102 -292.0066 146.01436 644.56529 -410.25791 0 519700 -410.26 -410.26 2.7404493 2.4603475 5.3492105 0.41178979 -410.26 0 519800 -410.26002 -410.26002 0.31339893 0.53360969 0.2897591 0.116828 -410.26002 0 519900 -410.26002 -410.26002 0.23543928 -0.0093900403 0.47903161 0.23667626 -410.26002 0 520000 -410.26002 -410.26002 0.010504213 -0.10840076 0.16572162 -0.025808224 -410.26002 0 520100 -410.26002 -410.26002 0.00012828564 0.00026765727 -1.7088611e-05 0.00013428826 -410.26002 0 520200 -410.26002 -410.26002 2.9796968e-08 1.7658401e-08 3.9427164e-08 3.2305339e-08 -410.26002 0 520292 -410.26002 -410.26002 -2.6213923e-09 -2.5076249e-09 6.2921947e-10 -5.9857715e-09 -410.26002 0 Loop time of 0.597487 on 1 procs for 667 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 = -410.257911288 -410.260021093 -410.260021093 Force two-norm initial, final = 0.647945 5.89597e-12 Force max component initial, final = 0.551451 5.1202e-12 Final line search alpha, max atom move = 1 5.1202e-12 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48647 | 0.48647 | 0.48647 | 0.0 | 81.42 Neigh | 0.032202 | 0.032202 | 0.032202 | 0.0 | 5.39 Comm | 0.01972 | 0.01972 | 0.01972 | 0.0 | 3.30 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 0.13 Other | | 0.05822 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 520292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520292 -410.19591 -410.19591 192.66925 -286.18087 152.60806 711.58057 -410.19591 0 520300 -410.1978 -410.1978 201.73743 89.599422 328.77638 186.83648 -410.1978 0 520400 -410.19839 -410.19839 8.3143654 1.8871381 4.8769725 18.178986 -410.19839 0 520500 -410.19839 -410.19839 -0.40940265 -0.23177214 -0.33340578 -0.66303004 -410.19839 0 520600 -410.19839 -410.19839 -0.10515369 -0.039067855 -0.21732411 -0.059069087 -410.19839 0 520700 -410.19839 -410.19839 -0.0010596373 -0.0040477838 0.017886873 -0.017018001 -410.19839 0 520800 -410.19839 -410.19839 0.0055248521 0.0034402722 0.006662754 0.0064715302 -410.19839 0 520900 -410.19839 -410.19839 3.6529958e-06 -1.7104846e-05 9.1858948e-06 1.8877939e-05 -410.19839 0 521000 -410.19839 -410.19839 -1.3412596e-08 3.9094835e-06 -3.4745206e-06 -4.7520068e-07 -410.19839 0 521083 -410.19839 -410.19839 9.1660996e-09 9.7939215e-09 9.4325239e-09 8.2718533e-09 -410.19839 0 Loop time of 0.67666 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 = -410.195913051 -410.198391906 -410.198391906 Force two-norm initial, final = 0.701924 1.68272e-11 Force max component initial, final = 0.608861 8.38352e-12 Final line search alpha, max atom move = 1 8.38352e-12 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56226 | 0.56226 | 0.56226 | 0.0 | 83.09 Neigh | 0.025219 | 0.025219 | 0.025219 | 0.0 | 3.73 Comm | 0.021882 | 0.021882 | 0.021882 | 0.0 | 3.23 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.03 Modify | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 0.11 Other | | 0.06638 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 55 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 521083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521083 -410.13471 -410.13471 210.79828 -243.87496 147.52595 728.74384 -410.13471 0 521100 -410.13692 -410.13692 -74.85857 -74.802624 -96.292084 -53.481003 -410.13692 0 521200 -410.13718 -410.13718 -0.23584011 -0.60534216 0.35078928 -0.45296745 -410.13718 0 521300 -410.13718 -410.13718 -0.60155096 -0.3594663 -0.96111118 -0.4840754 -410.13718 0 521400 -410.13718 -410.13718 0.16253288 0.11466073 0.020525271 0.35241264 -410.13718 0 521500 -410.13718 -410.13718 -0.0080612565 -0.010335663 -0.0089014485 -0.0049466583 -410.13718 0 521600 -410.13718 -410.13718 -0.00067522947 -0.0015588056 0.00048224907 -0.00094913189 -410.13718 0 521700 -410.13718 -410.13718 -1.1856503e-06 -1.4839432e-05 2.0497857e-05 -9.2153754e-06 -410.13718 0 521800 -410.13718 -410.13718 -6.6782249e-08 -3.7880965e-08 9.1193289e-09 -1.7158511e-07 -410.13718 0 521900 -410.13718 -410.13718 7.3158571e-09 1.8078333e-08 1.7331271e-09 2.136111e-09 -410.13718 0 521946 -410.13718 -410.13718 -2.3808214e-09 -2.7514014e-09 -2.9089047e-09 -1.4821581e-09 -410.13718 0 Loop time of 0.750954 on 1 procs for 863 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.134711483 -410.137183876 -410.137183876 Force two-norm initial, final = 0.702154 4.51766e-12 Force max component initial, final = 0.623638 2.48959e-12 Final line search alpha, max atom move = 1 2.48959e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63061 | 0.63061 | 0.63061 | 0.0 | 83.97 Neigh | 0.019956 | 0.019956 | 0.019956 | 0.0 | 2.66 Comm | 0.023877 | 0.023877 | 0.023877 | 0.0 | 3.18 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00091624 | 0.00091624 | 0.00091624 | 0.0 | 0.12 Other | | 0.07543 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 521946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521946 -410.07916 -410.07916 223.89028 -163.52969 135.28454 699.91598 -410.07916 0 522000 -410.08129 -410.08129 0.80835612 -16.836724 21.805739 -2.5439467 -410.08129 0 522100 -410.08133 -410.08133 0.39142976 -2.164381 1.151275 2.1873954 -410.08133 0 522200 -410.08133 -410.08133 -0.23216348 -0.4655469 0.0086725257 -0.23961607 -410.08133 0 522202 -410.08133 -410.08133 0.00039452538 0.025677122 -0.0099926433 -0.014500903 -410.08133 0 Loop time of 0.244272 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 = -410.079163056 -410.081329147 -410.081329147 Force two-norm initial, final = 0.65594 7.23193e-05 Force max component initial, final = 0.599066 2.19845e-05 Final line search alpha, max atom move = 1 2.19845e-05 Iterations, force evaluations = 256 512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18848 | 0.18848 | 0.18848 | 0.0 | 77.16 Neigh | 0.024401 | 0.024401 | 0.024401 | 0.0 | 9.99 Comm | 0.0084794 | 0.0084794 | 0.0084794 | 0.0 | 3.47 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.02 Modify | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.10 Other | | 0.02259 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 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 : 522202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522202 -410.03266 -410.03266 223.59318 -71.520909 116.83427 625.46618 -410.03266 0 522300 -410.03431 -410.03431 -8.7008866 -15.313055 -3.1929697 -7.596635 -410.03431 0 522400 -410.03432 -410.03432 0.017794306 -0.01834553 0.042167687 0.029560762 -410.03432 0 522500 -410.03432 -410.03432 0.040647445 0.009924149 0.043659122 0.068359065 -410.03432 0 522600 -410.03432 -410.03432 0.00633023 0.014876931 -0.0062794975 0.010393256 -410.03432 0 522700 -410.03432 -410.03432 -1.6050352e-05 -2.4002138e-05 -1.9173584e-05 -4.9753326e-06 -410.03432 0 522800 -410.03432 -410.03432 4.2131204e-08 -1.3341969e-07 1.8965224e-07 7.0161057e-08 -410.03432 0 522815 -410.03432 -410.03432 5.4946289e-09 2.000513e-08 1.070475e-08 -1.4225993e-08 -410.03432 0 Loop time of 0.562386 on 1 procs for 613 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.032659213 -410.034315496 -410.034315496 Force two-norm initial, final = 0.573635 2.62374e-11 Force max component initial, final = 0.535439 1.71301e-11 Final line search alpha, max atom move = 1 1.71301e-11 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45609 | 0.45609 | 0.45609 | 0.0 | 81.10 Neigh | 0.031536 | 0.031536 | 0.031536 | 0.0 | 5.61 Comm | 0.018669 | 0.018669 | 0.018669 | 0.0 | 3.32 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.11 Other | | 0.05535 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 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 : 522815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522815 -409.99715 -409.99715 197.72084 -8.3616631 91.355435 510.16874 -409.99715 0 522900 -409.9982 -409.9982 7.9438871 24.558767 2.4569848 -3.1840908 -409.9982 0 523000 -409.99821 -409.99821 1.0829463 -1.5053378 1.6703256 3.083851 -409.99821 0 523100 -409.99821 -409.99821 0.46874353 -0.46438263 1.7283881 0.14222515 -409.99821 0 523200 -409.99821 -409.99821 0.0022993376 0.0024717472 0.017702334 -0.013276069 -409.99821 0 523300 -409.99821 -409.99821 -0.0053419468 -0.0039918922 -0.007157078 -0.0048768702 -409.99821 0 523400 -409.99821 -409.99821 -1.7389461e-06 3.2063686e-06 -1.6604208e-06 -6.762786e-06 -409.99821 0 523500 -409.99821 -409.99821 4.1684769e-08 -2.4832108e-09 7.9055054e-08 4.8482463e-08 -409.99821 0 523554 -409.99821 -409.99821 3.9740843e-09 2.4547943e-09 4.7906961e-09 4.6767625e-09 -409.99821 0 Loop time of 0.650138 on 1 procs for 739 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.997149352 -409.998207201 -409.998207201 Force two-norm initial, final = 0.463279 7.5777e-12 Force max component initial, final = 0.436816 4.10257e-12 Final line search alpha, max atom move = 1 4.10257e-12 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53859 | 0.53859 | 0.53859 | 0.0 | 82.84 Neigh | 0.025495 | 0.025495 | 0.025495 | 0.0 | 3.92 Comm | 0.021006 | 0.021006 | 0.021006 | 0.0 | 3.23 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00074649 | 0.00074649 | 0.00074649 | 0.0 | 0.11 Other | | 0.06418 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 523554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523554 -409.97346 -409.97346 145.97663 9.7830977 60.475032 367.67175 -409.97346 0 523600 -409.97396 -409.97396 -1.3819903 -0.0011537278 -3.684202 -0.46061524 -409.97396 0 523700 -409.97397 -409.97397 -0.055215099 -0.61911573 -0.37287422 0.82634465 -409.97397 0 523800 -409.97397 -409.97397 -0.014627704 -0.019185652 0.023476071 -0.04817353 -409.97397 0 523900 -409.97397 -409.97397 0.0014685818 0.0023442781 0.0011662029 0.00089526428 -409.97397 0 523982 -409.97397 -409.97397 3.7587724e-07 7.6465358e-07 5.9131998e-07 -2.2834182e-07 -409.97397 0 Loop time of 0.384124 on 1 procs for 428 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 = -409.97345936 -409.973972337 -409.973972337 Force two-norm initial, final = 0.331573 1.61206e-09 Force max component initial, final = 0.314858 6.549e-10 Final line search alpha, max atom move = 1 6.549e-10 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31792 | 0.31792 | 0.31792 | 0.0 | 82.76 Neigh | 0.015105 | 0.015105 | 0.015105 | 0.0 | 3.93 Comm | 0.012404 | 0.012404 | 0.012404 | 0.0 | 3.23 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.12 Other | | 0.03815 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 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 : 523982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523982 -409.96185 -409.96185 86.239921 12.513692 30.128865 216.07721 -409.96185 0 524000 -409.96197 -409.96197 7.2015081 -20.633512 -19.501604 61.73964 -409.96197 0 524100 -409.962 -409.962 -0.88775326 -0.8942525 -1.6225016 -0.14650565 -409.962 0 524200 -409.962 -409.962 0.13105821 -0.059835208 0.23391073 0.21909911 -409.962 0 524300 -409.962 -409.962 0.015653086 0.0018410022 -0.079626112 0.12474437 -409.962 0 524400 -409.962 -409.962 3.3189813e-05 -0.0011613661 -0.00081605774 0.0020769933 -409.962 0 524500 -409.962 -409.962 -1.3998456e-08 2.7159239e-07 -6.6853413e-08 -2.4673435e-07 -409.962 0 524507 -409.962 -409.962 1.9308187e-06 2.56818e-06 9.3863958e-07 2.2856366e-06 -409.962 0 Loop time of 0.451855 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 = -409.961848117 -409.961997918 -409.961997918 Force two-norm initial, final = 0.19248 3.11313e-09 Force max component initial, final = 0.185061 2.1997e-09 Final line search alpha, max atom move = 1 2.1997e-09 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37771 | 0.37771 | 0.37771 | 0.0 | 83.59 Neigh | 0.01432 | 0.01432 | 0.01432 | 0.0 | 3.17 Comm | 0.014433 | 0.014433 | 0.014433 | 0.0 | 3.19 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00056672 | 0.00056672 | 0.00056672 | 0.0 | 0.13 Other | | 0.04473 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 524507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524507 -409.96236 -409.96236 31.480669 26.915414 3.307078 64.219514 -409.96236 0 524600 -409.96237 -409.96237 0.43990896 0.61405149 0.276936 0.42873938 -409.96237 0 524700 -409.96237 -409.96237 -0.082147397 -0.082507388 -0.052463076 -0.11147173 -409.96237 0 524800 -409.96237 -409.96237 -0.0030751943 -0.0035493144 -0.001979549 -0.0036967195 -409.96237 0 524900 -409.96237 -409.96237 6.2550342e-05 6.220938e-05 6.2980982e-05 6.2460664e-05 -409.96237 0 525000 -409.96237 -409.96237 7.3034404e-10 -3.0085062e-10 -4.4069184e-10 2.9325746e-09 -409.96237 0 525018 -409.96237 -409.96237 5.37227e-09 9.6424499e-09 4.3663319e-10 6.0377269e-09 -409.96237 0 Loop time of 0.409802 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 = -409.962356788 -409.96237176 -409.96237176 Force two-norm initial, final = 0.0613455 1.04023e-11 Force max component initial, final = 0.0550052 8.25904e-12 Final line search alpha, max atom move = 1 8.25904e-12 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35091 | 0.35091 | 0.35091 | 0.0 | 85.63 Neigh | 0.0045693 | 0.0045693 | 0.0045693 | 0.0 | 1.12 Comm | 0.012735 | 0.012735 | 0.012735 | 0.0 | 3.11 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.03 Modify | 0.00045753 | 0.00045753 | 0.00045753 | 0.0 | 0.11 Other | | 0.04103 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 525018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525018 -409.97472 -409.97472 -29.303892 29.439575 -23.483577 -93.867673 -409.97472 0 525100 -409.97483 -409.97483 -1.3081035 -1.3668654 -0.8288903 -1.7285547 -409.97483 0 525200 -409.97483 -409.97483 -1.0641237 -0.48677141 -2.2057588 -0.49984085 -409.97483 0 525300 -409.97483 -409.97483 -0.19026073 0.35427945 -0.77779894 -0.1472627 -409.97483 0 525400 -409.97483 -409.97483 0.10561058 0.069421381 0.14177167 0.10563868 -409.97483 0 525500 -409.97483 -409.97483 0.0016647088 0.0049944877 0.0016606482 -0.0016610095 -409.97483 0 525600 -409.97483 -409.97483 -0.00010417893 -1.8464004e-05 -0.00014608652 -0.00014798626 -409.97483 0 525700 -409.97483 -409.97483 -2.2305928e-07 4.6075456e-07 -1.3613758e-06 2.3144343e-07 -409.97483 0 525800 -409.97483 -409.97483 1.3461241e-07 1.2906501e-07 1.5289605e-07 1.2187616e-07 -409.97483 0 525806 -409.97483 -409.97483 1.8006308e-08 1.745637e-08 1.9754227e-08 1.6808327e-08 -409.97483 0 Loop time of 0.668055 on 1 procs for 788 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.974721322 -409.9748347 -409.9748347 Force two-norm initial, final = 0.0995025 3.20807e-11 Force max component initial, final = 0.0804011 1.69199e-11 Final line search alpha, max atom move = 1 1.69199e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57095 | 0.57095 | 0.57095 | 0.0 | 85.46 Neigh | 0.0079246 | 0.0079246 | 0.0079246 | 0.0 | 1.19 Comm | 0.020419 | 0.020419 | 0.020419 | 0.0 | 3.06 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00080729 | 0.00080729 | 0.00080729 | 0.0 | 0.12 Other | | 0.06781 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 525806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525806 -409.99848 -409.99848 -97.481223 17.196069 -51.920749 -257.71899 -409.99848 0 525900 -409.99893 -409.99893 -1.9911883 13.925654 -10.164542 -9.7346766 -409.99893 0 526000 -409.99893 -409.99893 1.3491812 2.4723525 1.1076535 0.46753753 -409.99893 0 526100 -409.99893 -409.99893 -0.55605655 -1.4655692 1.0096393 -1.2122397 -409.99893 0 526200 -409.99893 -409.99893 0.024987612 0.013860781 0.024516284 0.036585771 -409.99893 0 526300 -409.99893 -409.99893 0.00017433968 -0.0003204246 0.00064669175 0.0001967519 -409.99893 0 526400 -409.99893 -409.99893 1.504422e-07 -1.2203633e-06 8.5413579e-07 8.1755414e-07 -409.99893 0 526500 -409.99893 -409.99893 1.7921598e-08 -1.5962863e-08 2.5155905e-08 4.4571752e-08 -409.99893 0 526569 -409.99893 -409.99893 -5.1135471e-10 -1.8971701e-09 4.8891066e-10 -1.2580472e-10 -409.99893 0 Loop time of 0.676562 on 1 procs for 763 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.998479206 -409.998933723 -409.998933723 Force two-norm initial, final = 0.243472 2.53287e-12 Force max component initial, final = 0.220739 1.62478e-12 Final line search alpha, max atom move = 1 1.62478e-12 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55822 | 0.55822 | 0.55822 | 0.0 | 82.51 Neigh | 0.02797 | 0.02797 | 0.02797 | 0.0 | 4.13 Comm | 0.02208 | 0.02208 | 0.02208 | 0.0 | 3.26 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.11 Other | | 0.06738 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 526569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526569 -410.03318 -410.03318 -152.29921 31.912512 -77.718463 -411.09169 -410.03318 0 526600 -410.0341 -410.0341 4.6984672 -30.517925 -1.5337935 46.14712 -410.0341 0 526700 -410.03416 -410.03416 0.56290515 1.3509755 -0.13765936 0.47539927 -410.03416 0 526800 -410.03416 -410.03416 2.2874188 3.9446238 2.7963642 0.12126856 -410.03416 0 526900 -410.03416 -410.03416 0.43286137 0.46616467 0.79114797 0.041271475 -410.03416 0 527000 -410.03416 -410.03416 0.10939884 0.027471845 0.12641238 0.17431229 -410.03416 0 527018 -410.03416 -410.03416 0.0046619892 0.032581202 -0.0036111786 -0.014984055 -410.03416 0 Loop time of 0.420904 on 1 procs for 449 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.0331793 -410.034161267 -410.034161267 Force two-norm initial, final = 0.381966 3.25715e-05 Force max component initial, final = 0.352074 2.78989e-05 Final line search alpha, max atom move = 1 2.78989e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3376 | 0.3376 | 0.3376 | 0.0 | 80.21 Neigh | 0.026748 | 0.026748 | 0.026748 | 0.0 | 6.35 Comm | 0.014179 | 0.014179 | 0.014179 | 0.0 | 3.37 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.03 Modify | 0.00048399 | 0.00048399 | 0.00048399 | 0.0 | 0.11 Other | | 0.04179 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 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 : 527018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527018 -410.07801 -410.07801 -181.54582 88.954719 -96.950219 -536.64197 -410.07801 0 527100 -410.07955 -410.07955 1.6439722 9.477819 -11.504295 6.9583924 -410.07955 0 527200 -410.07957 -410.07957 -0.083494385 0.39412784 0.08169708 -0.72630808 -410.07957 0 527300 -410.07957 -410.07957 -0.61949971 -1.7956105 -1.0650717 1.002183 -410.07957 0 527400 -410.07957 -410.07957 -0.090235466 -0.10615513 0.44665664 -0.61120791 -410.07957 0 527500 -410.07957 -410.07957 0.0012486227 0.00036789988 -0.00014938187 0.0035273501 -410.07957 0 527600 -410.07957 -410.07957 0.00045088867 0.00046016587 0.0002684538 0.00062404634 -410.07957 0 527616 -410.07957 -410.07957 2.6075783e-05 -0.00031395287 0.00054266548 -0.00015048527 -410.07957 0 Loop time of 0.563366 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 = -410.078008001 -410.079574429 -410.079574429 Force two-norm initial, final = 0.499364 8.11248e-07 Force max component initial, final = 0.459537 4.64626e-07 Final line search alpha, max atom move = 1 4.64626e-07 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45173 | 0.45173 | 0.45173 | 0.0 | 80.18 Neigh | 0.03627 | 0.03627 | 0.03627 | 0.0 | 6.44 Comm | 0.018738 | 0.018738 | 0.018738 | 0.0 | 3.33 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 0.12 Other | | 0.05584 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 527616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527616 -410.13118 -410.13118 -191.74478 160.26405 -110.92438 -624.57401 -410.13118 0 527700 -410.13321 -410.13321 -13.293906 -4.1958149 -35.373846 -0.31205749 -410.13321 0 527800 -410.13326 -410.13326 0.69147326 -1.5798886 4.2554646 -0.60115622 -410.13326 0 527900 -410.13326 -410.13326 0.063812683 0.45797437 -0.34830197 0.081765654 -410.13326 0 528000 -410.13326 -410.13326 -0.016895119 -0.035918851 -0.0061277036 -0.0086388032 -410.13326 0 528100 -410.13326 -410.13326 0.020719362 0.026868318 0.017631068 0.017658699 -410.13326 0 528111 -410.13326 -410.13326 -0.00088142313 -0.015042024 0.0051118446 0.0072859096 -410.13326 0 Loop time of 0.457505 on 1 procs for 495 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.131182684 -410.133257472 -410.133257472 Force two-norm initial, final = 0.588659 1.53951e-05 Force max component initial, final = 0.534747 1.28745e-05 Final line search alpha, max atom move = 1 1.28745e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35422 | 0.35422 | 0.35422 | 0.0 | 77.43 Neigh | 0.042942 | 0.042942 | 0.042942 | 0.0 | 9.39 Comm | 0.015817 | 0.015817 | 0.015817 | 0.0 | 3.46 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.11 Other | | 0.0439 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 Neighbor list builds = 96 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 528111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528111 -410.18956 -410.18956 -193.77355 212.87008 -122.30632 -671.8844 -410.18956 0 528200 -410.19194 -410.19194 -28.036699 4.0258017 -50.127041 -38.008858 -410.19194 0 528300 -410.19195 -410.19195 1.1390069 1.2659256 -0.86327792 3.0143732 -410.19195 0 528400 -410.19195 -410.19195 1.4609616 3.1848234 1.803387 -0.60532575 -410.19195 0 528500 -410.19195 -410.19195 -0.089095607 -0.1708158 -0.0026662305 -0.093804796 -410.19195 0 528600 -410.19195 -410.19195 -0.13357187 -0.19861103 -0.051306288 -0.1507983 -410.19195 0 528700 -410.19195 -410.19195 -0.060533363 0.098378122 -0.15752397 -0.12245424 -410.19195 0 528800 -410.19195 -410.19195 -0.0085350148 -0.016359344 0.0039900309 -0.013235732 -410.19195 0 528900 -410.19195 -410.19195 -1.2417383e-05 -2.6404207e-05 -2.3405714e-05 1.2557773e-05 -410.19195 0 529000 -410.19195 -410.19195 -5.5037398e-07 -2.4882575e-07 -8.7904782e-07 -5.2324835e-07 -410.19195 0 529085 -410.19195 -410.19195 -3.6373705e-09 -6.3271987e-09 -1.174847e-09 -3.4100657e-09 -410.19195 0 Loop time of 0.85247 on 1 procs for 974 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.18956464 -410.191953568 -410.191953568 Force two-norm initial, final = 0.641683 8.88171e-12 Force max component initial, final = 0.575153 5.41421e-12 Final line search alpha, max atom move = 1 5.41421e-12 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70442 | 0.70442 | 0.70442 | 0.0 | 82.63 Neigh | 0.032492 | 0.032492 | 0.032492 | 0.0 | 3.81 Comm | 0.027872 | 0.027872 | 0.027872 | 0.0 | 3.27 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.001013 | 0.001013 | 0.001013 | 0.0 | 0.12 Other | | 0.0865 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 529085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529085 -410.24857 -410.24857 -187.91941 239.26993 -130.55772 -672.47046 -410.24857 0 529100 -410.25068 -410.25068 -81.70063 -117.68905 -6.6931219 -120.71971 -410.25068 0 529200 -410.25095 -410.25095 0.50528999 -0.60155169 0.8064714 1.3109503 -410.25095 0 529300 -410.25095 -410.25095 0.37647787 -0.54126799 0.79669 0.8740116 -410.25095 0 529400 -410.25095 -410.25095 0.6938623 1.4590363 -0.28466029 0.90721088 -410.25095 0 529500 -410.25095 -410.25095 0.31214057 0.38509679 0.38933253 0.16199238 -410.25095 0 529600 -410.25095 -410.25095 0.068428054 -0.015613797 0.1570532 0.063844761 -410.25095 0 529700 -410.25095 -410.25095 0.12283121 0.11735586 -0.039297267 0.29043505 -410.25095 0 529800 -410.25095 -410.25095 -3.9126621e-05 -0.097192785 0.11437954 -0.017304134 -410.25095 0 529900 -410.25095 -410.25095 -7.1143711e-06 -3.0010505e-06 0.00040631594 -0.000424658 -410.25095 0 530000 -410.25095 -410.25095 1.3086823e-07 1.4370073e-08 2.2444446e-07 1.5379017e-07 -410.25095 0 530048 -410.25095 -410.25095 1.3728377e-10 5.7376921e-11 -1.109752e-10 4.654496e-10 -410.25095 0 Loop time of 0.799804 on 1 procs for 963 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.248568373 -410.250947667 -410.250947667 Force two-norm initial, final = 0.649217 1.71986e-12 Force max component initial, final = 0.575555 3.98437e-13 Final line search alpha, max atom move = 1 3.98437e-13 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67339 | 0.67339 | 0.67339 | 0.0 | 84.19 Neigh | 0.017184 | 0.017184 | 0.017184 | 0.0 | 2.15 Comm | 0.025593 | 0.025593 | 0.025593 | 0.0 | 3.20 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.00094867 | 0.00094867 | 0.00094867 | 0.0 | 0.12 Other | | 0.08252 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 530048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530048 -410.30221 -410.30221 -163.71759 248.32725 -129.74036 -609.73965 -410.30221 0 530100 -410.30409 -410.30409 10.109806 10.287919 -21.818539 41.860038 -410.30409 0 530200 -410.30414 -410.30414 -2.4802755 -0.7788325 -5.6385566 -1.0234374 -410.30414 0 530300 -410.30414 -410.30414 -0.80602743 -0.89522831 -0.59822682 -0.92462716 -410.30414 0 530400 -410.30414 -410.30414 -0.33033345 1.8753122 -2.2875022 -0.5788103 -410.30414 0 530500 -410.30415 -410.30415 -0.0017848493 0.0022333642 -0.0031388806 -0.0044490315 -410.30415 0 530600 -410.30415 -410.30415 0.00040076737 2.296793e-05 0.0013915411 -0.00021220689 -410.30415 0 530605 -410.30415 -410.30415 3.8746122e-05 -0.00099922721 0.0014410201 -0.00032555453 -410.30415 0 Loop time of 0.530812 on 1 procs for 557 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.302214277 -410.304145009 -410.304145009 Force two-norm initial, final = 0.59838 1.52966e-06 Force max component initial, final = 0.521777 1.23307e-06 Final line search alpha, max atom move = 1 1.23307e-06 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41051 | 0.41051 | 0.41051 | 0.0 | 77.34 Neigh | 0.049864 | 0.049864 | 0.049864 | 0.0 | 9.39 Comm | 0.018475 | 0.018475 | 0.018475 | 0.0 | 3.48 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.03 Modify | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.11 Other | | 0.05127 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 114 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 530605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530605 -410.34331 -410.34331 -113.73907 240.39764 -115.75959 -465.85525 -410.34331 0 530700 -410.34441 -410.34441 3.8163075 14.230166 -3.2423423 0.46109853 -410.34441 0 530800 -410.34442 -410.34442 -2.0778441 -0.8599055 -4.4000329 -0.97359407 -410.34442 0 530900 -410.34442 -410.34442 -0.89804606 -0.67739798 0.12255979 -2.1393 -410.34442 0 531000 -410.34442 -410.34442 -0.053857461 -0.32907897 0.58636281 -0.41885623 -410.34442 0 531100 -410.34442 -410.34442 0.043191233 0.031547971 0.045499061 0.052526667 -410.34442 0 531143 -410.34442 -410.34442 0.0023362127 0.002541112 0.0029975397 0.0014699863 -410.34442 0 Loop time of 0.470631 on 1 procs for 538 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 = -410.343309414 -410.344417661 -410.344417661 Force two-norm initial, final = 0.476187 4.37626e-06 Force max component initial, final = 0.398593 2.56474e-06 Final line search alpha, max atom move = 1 2.56474e-06 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38617 | 0.38617 | 0.38617 | 0.0 | 82.05 Neigh | 0.021067 | 0.021067 | 0.021067 | 0.0 | 4.48 Comm | 0.015644 | 0.015644 | 0.015644 | 0.0 | 3.32 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.12 Other | | 0.0471 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 531143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531143 -410.36452 -410.36452 -39.332707 210.21206 -90.396063 -237.81412 -410.36452 0 531200 -410.36481 -410.36481 0.7430059 12.45261 -4.8091132 -5.4144789 -410.36481 0 531300 -410.36482 -410.36482 2.525033 1.1916612 3.8885231 2.4949148 -410.36482 0 531400 -410.36482 -410.36482 0.32618253 -0.37618389 0.80322499 0.55150651 -410.36482 0 531500 -410.36482 -410.36482 0.74660151 -0.19348291 0.64477704 1.7885104 -410.36482 0 531600 -410.36482 -410.36482 -0.4025907 -0.25927648 -0.39762301 -0.55087261 -410.36482 0 531700 -410.36482 -410.36482 -0.038016983 0.045607199 -0.0099428517 -0.1497153 -410.36482 0 531800 -410.36482 -410.36482 0.00082009657 0.003188658 0.010471273 -0.011199642 -410.36482 0 531900 -410.36482 -410.36482 -0.0015739327 0.00045344709 0.0012050865 -0.0063803316 -410.36482 0 532000 -410.36482 -410.36482 -2.618285e-06 -3.4530187e-06 -4.5236075e-06 1.2177131e-07 -410.36482 0 532100 -410.36482 -410.36482 1.2275448e-07 1.1659411e-07 1.7527006e-09 2.4991664e-07 -410.36482 0 532200 -410.36482 -410.36482 4.7233421e-10 9.6153909e-10 1.0448543e-09 -5.8939072e-10 -410.36482 0 532239 -410.36482 -410.36482 -1.4279845e-08 -1.2187868e-08 -2.9230954e-08 -1.4207134e-09 -410.36482 0 Loop time of 0.922939 on 1 procs for 1096 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.364521539 -410.364820238 -410.364820238 Force two-norm initial, final = 0.289143 2.77044e-11 Force max component initial, final = 0.203458 2.50094e-11 Final line search alpha, max atom move = 1 2.50094e-11 Iterations, force evaluations = 1096 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77913 | 0.77913 | 0.77913 | 0.0 | 84.42 Neigh | 0.016778 | 0.016778 | 0.016778 | 0.0 | 1.82 Comm | 0.030042 | 0.030042 | 0.030042 | 0.0 | 3.26 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.02 Modify | 0.0011244 | 0.0011244 | 0.0011244 | 0.0 | 0.12 Other | | 0.09565 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 532239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532239 -410.36054 -410.36054 48.882623 153.89406 -60.044854 52.798665 -410.36054 0 532300 -410.36061 -410.36061 11.748 8.5518681 19.730803 6.9613274 -410.36061 0 532400 -410.36062 -410.36062 2.6768668 5.3821512 2.0771771 0.5712721 -410.36062 0 532500 -410.36062 -410.36062 0.45633343 -0.40044392 1.2395809 0.52986334 -410.36062 0 532600 -410.36062 -410.36062 0.070994248 0.079138755 0.13306193 0.00078206192 -410.36062 0 532700 -410.36062 -410.36062 -0.0010533273 -0.001435437 -0.00044330196 -0.0012812428 -410.36062 0 532800 -410.36062 -410.36062 -6.3605367e-07 -4.4345161e-06 -9.1346448e-07 3.4398196e-06 -410.36062 0 532887 -410.36062 -410.36062 -4.6047631e-09 1.1703245e-08 1.2851204e-08 -3.8368738e-08 -410.36062 0 Loop time of 0.531066 on 1 procs for 648 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.36054305 -410.36061732 -410.36061732 Force two-norm initial, final = 0.152378 3.64708e-11 Force max component initial, final = 0.131657 3.28254e-11 Final line search alpha, max atom move = 1 3.28254e-11 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44992 | 0.44992 | 0.44992 | 0.0 | 84.72 Neigh | 0.0080738 | 0.0080738 | 0.0080738 | 0.0 | 1.52 Comm | 0.01758 | 0.01758 | 0.01758 | 0.0 | 3.31 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.03 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.12 Other | | 0.05472 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 532887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532887 -410.33026 -410.33026 135.28525 74.876876 -31.936581 362.91544 -410.33026 0 532900 -410.3309 -410.3309 0.95243938 -60.702198 79.789101 -16.229585 -410.3309 0 533000 -410.33102 -410.33102 1.3377808 1.1499836 1.3715126 1.4918464 -410.33102 0 533100 -410.33102 -410.33102 0.090969167 0.19207275 0.15480086 -0.073966114 -410.33102 0 533140 -410.33102 -410.33102 -0.087291 -0.10413763 -0.097442739 -0.060292635 -410.33102 0 Loop time of 0.23002 on 1 procs for 253 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 = -410.330263041 -410.331023193 -410.331023193 Force two-norm initial, final = 0.338218 0.000186657 Force max component initial, final = 0.310486 8.91039e-05 Final line search alpha, max atom move = 1 8.91039e-05 Iterations, force evaluations = 253 506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17825 | 0.17825 | 0.17825 | 0.0 | 77.49 Neigh | 0.021444 | 0.021444 | 0.021444 | 0.0 | 9.32 Comm | 0.0078127 | 0.0078127 | 0.0078127 | 0.0 | 3.40 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.03 Modify | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.11 Other | | 0.0222 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 533140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533140 -410.27722 -410.27722 203.30382 -18.062221 -11.341748 639.31544 -410.27722 0 533200 -410.27929 -410.27929 4.9229664 -2.8759463 17.639621 0.0052245403 -410.27929 0 533300 -410.27932 -410.27932 5.9688393 9.7593366 11.731232 -3.5840506 -410.27932 0 533400 -410.27932 -410.27932 2.439704 5.0726531 2.6978859 -0.45142701 -410.27932 0 533500 -410.27932 -410.27932 -0.64949517 0.083294174 -1.3087365 -0.72304315 -410.27932 0 533600 -410.27933 -410.27933 -0.0050747989 -0.010789201 0.028966598 -0.033401794 -410.27933 0 533700 -410.27933 -410.27933 0.0001173461 0.00023092877 4.7950024e-05 7.3159505e-05 -410.27933 0 533705 -410.27933 -410.27933 -1.0154924e-05 4.723221e-06 -1.0938988e-05 -2.4249006e-05 -410.27933 0 Loop time of 0.506525 on 1 procs for 565 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.277219201 -410.279325484 -410.279325484 Force two-norm initial, final = 0.579801 3.54446e-08 Force max component initial, final = 0.547013 2.07452e-08 Final line search alpha, max atom move = 1 2.07452e-08 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40688 | 0.40688 | 0.40688 | 0.0 | 80.33 Neigh | 0.032111 | 0.032111 | 0.032111 | 0.0 | 6.34 Comm | 0.017 | 0.017 | 0.017 | 0.0 | 3.36 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00058866 | 0.00058866 | 0.00058866 | 0.0 | 0.12 Other | | 0.04983 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 533705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533705 -410.2078 -410.2078 241.87285 -114.14548 -0.042511623 839.80654 -410.2078 0 533800 -410.21126 -410.21126 -2.1636601 -1.9315233 -5.2888957 0.72943864 -410.21126 0 533900 -410.21126 -410.21126 -0.00075722553 -0.16775734 -0.2721699 0.43765557 -410.21126 0 534000 -410.21126 -410.21126 -0.07758024 -0.15714078 -0.17832481 0.10272487 -410.21126 0 534100 -410.21126 -410.21126 0.011921446 0.078770394 -0.020832627 -0.022173428 -410.21126 0 534200 -410.21126 -410.21126 0.24057024 0.17146983 0.37144497 0.17879591 -410.21126 0 534300 -410.21126 -410.21126 0.0081192913 0.0090402786 0.0097255245 0.0055920709 -410.21126 0 534392 -410.21126 -410.21126 0.0099343754 0.01094084 0.0051888345 0.013673452 -410.21126 0 Loop time of 0.572172 on 1 procs for 687 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.2077965 -410.211263129 -410.211263129 Force two-norm initial, final = 0.766619 1.5768e-05 Force max component initial, final = 0.71867 1.1699e-05 Final line search alpha, max atom move = 1 1.1699e-05 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47754 | 0.47754 | 0.47754 | 0.0 | 83.46 Neigh | 0.017082 | 0.017082 | 0.017082 | 0.0 | 2.99 Comm | 0.018683 | 0.018683 | 0.018683 | 0.0 | 3.27 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00067353 | 0.00067353 | 0.00067353 | 0.0 | 0.12 Other | | 0.05808 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 Neighbor list builds = 41 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 534392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534392 -410.12878 -410.12878 256.37953 -194.43315 6.1975513 957.37419 -410.12878 0 534400 -410.1321 -410.1321 257.7135 105.75428 434.59468 232.79156 -410.1321 0 534500 -410.13313 -410.13313 -4.1019721 -10.780577 -12.256641 10.731302 -410.13313 0 534600 -410.13314 -410.13314 0.044770027 0.47344175 0.10849663 -0.4476283 -410.13314 0 534700 -410.13314 -410.13314 0.46859965 0.57704045 0.3923226 0.4364359 -410.13314 0 534800 -410.13314 -410.13314 -0.011795191 -0.14377832 0.1096647 -0.0012719484 -410.13314 0 534900 -410.13314 -410.13314 -0.00095002837 -0.00022524228 -0.0013564955 -0.0012683474 -410.13314 0 535000 -410.13314 -410.13314 -0.00036550203 -0.00043387073 -0.00060981764 -5.2817725e-05 -410.13314 0 535100 -410.13314 -410.13314 4.2774301e-07 8.8683352e-05 -0.00010737964 1.997952e-05 -410.13314 0 535175 -410.13314 -410.13314 1.5342891e-08 5.1498936e-09 3.1579817e-08 9.2989631e-09 -410.13314 0 Loop time of 0.677649 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 = -410.12877609 -410.133143849 -410.133143849 Force two-norm initial, final = 0.882376 3.11709e-11 Force max component initial, final = 0.819432 2.70342e-11 Final line search alpha, max atom move = 1 2.70342e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56243 | 0.56243 | 0.56243 | 0.0 | 83.00 Neigh | 0.023525 | 0.023525 | 0.023525 | 0.0 | 3.47 Comm | 0.022156 | 0.022156 | 0.022156 | 0.0 | 3.27 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 0.12 Other | | 0.06857 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 535175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535175 -410.0463 -410.0463 264.85625 -233.86269 15.279623 1013.1518 -410.0463 0 535200 -410.05068 -410.05068 43.089008 49.949894 42.008804 37.308324 -410.05068 0 535300 -410.05103 -410.05103 -0.13452919 -0.0023977946 0.19792696 -0.59911674 -410.05103 0 535400 -410.05103 -410.05103 -0.24565777 -0.10285588 -1.0186934 0.38457595 -410.05103 0 535500 -410.05103 -410.05103 -0.19531054 -0.38363924 0.0034680394 -0.20576043 -410.05103 0 535600 -410.05103 -410.05103 0.011762745 0.0096600915 0.012400697 0.013227447 -410.05103 0 535700 -410.05103 -410.05103 7.7956713e-05 0.00010064319 5.7503563e-05 7.5723389e-05 -410.05103 0 535800 -410.05103 -410.05103 9.4992505e-09 -4.7900645e-08 6.5227624e-08 1.1170772e-08 -410.05103 0 535802 -410.05103 -410.05103 7.8108376e-09 9.7470099e-09 1.1607042e-08 2.0784606e-09 -410.05103 0 Loop time of 0.538449 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 = -410.046302523 -410.051033299 -410.051033299 Force two-norm initial, final = 0.937682 1.93567e-11 Force max component initial, final = 0.867347 9.93838e-12 Final line search alpha, max atom move = 1 9.93838e-12 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43881 | 0.43881 | 0.43881 | 0.0 | 81.50 Neigh | 0.027525 | 0.027525 | 0.027525 | 0.0 | 5.11 Comm | 0.018008 | 0.018008 | 0.018008 | 0.0 | 3.34 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.03 Modify | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.11 Other | | 0.05334 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 59 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 : 535802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535802 -410.01568 -410.01568 144.88989 48.442324 -79.516744 465.74408 -410.01568 0 535900 -410.01656 -410.01656 13.387425 10.368705 17.732631 12.060939 -410.01656 0 536000 -410.01656 -410.01656 -0.016582551 0.59179807 -0.17448539 -0.46706033 -410.01656 0 536100 -410.01656 -410.01656 0.0047274794 0.0038035392 0.0077716569 0.002607242 -410.01656 0 536187 -410.01656 -410.01656 -1.5748877e-07 -8.6156925e-07 1.8861502e-06 -1.4970473e-06 -410.01656 0 Loop time of 0.342876 on 1 procs for 385 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 = -410.015676775 -410.01655925 -410.01655925 Force two-norm initial, final = 0.424101 4.30701e-08 Force max component initial, final = 0.398803 9.18497e-09 Final line search alpha, max atom move = 1 9.18497e-09 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27832 | 0.27832 | 0.27832 | 0.0 | 81.17 Neigh | 0.018254 | 0.018254 | 0.018254 | 0.0 | 5.32 Comm | 0.011487 | 0.011487 | 0.011487 | 0.0 | 3.35 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.12 Other | | 0.03434 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 536187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536187 -409.92907 -409.92907 294.17921 -211.21845 21.5937 1072.1624 -409.92907 0 536200 -409.93328 -409.93328 -54.806511 52.590117 -99.13391 -117.87574 -409.93328 0 536300 -409.93405 -409.93405 3.5532889 -8.5845096 14.287476 4.9569005 -409.93405 0 536400 -409.93407 -409.93407 1.0843826 0.33636628 1.6232527 1.2935288 -409.93407 0 536500 -409.93407 -409.93407 1.4556768 0.65796901 0.095804666 3.6132566 -409.93407 0 536600 -409.93407 -409.93407 0.22959416 -0.02924718 -0.18422527 0.90225492 -409.93407 0 536700 -409.93407 -409.93407 0.0018256951 0.013506586 -0.0064966975 -0.0015328034 -409.93407 0 536800 -409.93407 -409.93407 0.00016999604 0.0013990439 0.0010129854 -0.0019020411 -409.93407 0 536900 -409.93407 -409.93407 7.762067e-07 -0.0001413667 -0.00015982741 0.00030352273 -409.93407 0 536976 -409.93407 -409.93407 1.1012288e-08 -9.0787263e-09 -3.4940309e-10 4.2464993e-08 -409.93407 0 Loop time of 0.692346 on 1 procs for 789 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.929067585 -409.934071625 -409.934071625 Force two-norm initial, final = 0.983173 3.91801e-11 Force max component initial, final = 0.91817 3.63591e-11 Final line search alpha, max atom move = 1 3.63591e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56921 | 0.56921 | 0.56921 | 0.0 | 82.22 Neigh | 0.028966 | 0.028966 | 0.028966 | 0.0 | 4.18 Comm | 0.02298 | 0.02298 | 0.02298 | 0.0 | 3.32 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.12 Other | | 0.07022 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 536976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536976 -409.85498 -409.85498 294.91046 -169.49178 32.36285 1021.8603 -409.85498 0 537000 -409.85897 -409.85897 -176.46037 -119.32655 -279.56569 -130.48886 -409.85897 0 537100 -409.85935 -409.85935 -2.923674 -16.21263 8.6010702 -1.1594616 -409.85935 0 537200 -409.85936 -409.85936 -0.43496206 0.2807253 -1.461194 -0.12441748 -409.85936 0 537300 -409.85936 -409.85936 -0.053554647 -0.096755109 -0.031636053 -0.032272779 -409.85936 0 537400 -409.85936 -409.85936 -4.710858e-05 7.9015989e-05 -0.00046900018 0.00024865845 -409.85936 0 537500 -409.85936 -409.85936 6.4289248e-07 6.6185382e-06 -6.3404056e-06 1.6505449e-06 -409.85936 0 537600 -409.85936 -409.85936 -3.5470502e-07 -3.3663252e-07 -3.0644355e-07 -4.2103899e-07 -409.85936 0 537700 -409.85936 -409.85936 1.6497507e-09 1.1945931e-09 1.5910492e-09 2.1636098e-09 -409.85936 0 537706 -409.85936 -409.85936 3.931218e-09 1.6162655e-08 1.0056747e-10 -4.4695684e-09 -409.85936 0 Loop time of 0.636705 on 1 procs for 730 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.854982586 -409.859360407 -409.859360407 Force two-norm initial, final = 0.930244 1.50232e-11 Force max component initial, final = 0.875312 1.38507e-11 Final line search alpha, max atom move = 1 1.38507e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52557 | 0.52557 | 0.52557 | 0.0 | 82.54 Neigh | 0.024686 | 0.024686 | 0.024686 | 0.0 | 3.88 Comm | 0.021511 | 0.021511 | 0.021511 | 0.0 | 3.38 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.03 Modify | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.11 Other | | 0.06408 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 Neighbor list builds = 50 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 : 537706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537706 -409.79199 -409.79199 278.42452 -118.6914 33.012388 920.95257 -409.79199 0 537800 -409.79545 -409.79545 0.79666397 -0.61022075 2.7314352 0.26877744 -409.79545 0 537900 -409.79545 -409.79545 -0.12336938 0.27914688 -0.0035769413 -0.64567809 -409.79545 0 538000 -409.79545 -409.79545 0.22913973 0.12187034 0.25888834 0.3066605 -409.79545 0 538100 -409.79545 -409.79545 -0.015531787 -0.099850771 0.034835616 0.018419794 -409.79545 0 538200 -409.79545 -409.79545 -0.0045291036 -0.0017532046 -0.013050199 0.0012160922 -409.79545 0 538300 -409.79545 -409.79545 -0.00034542055 -0.0002548191 -0.00033790385 -0.00044353871 -409.79545 0 538400 -409.79545 -409.79545 -2.0253536e-05 -1.9897181e-05 -1.0572581e-05 -3.0290847e-05 -409.79545 0 538460 -409.79545 -409.79545 -6.7773321e-07 -9.8650491e-07 -2.3434323e-07 -8.1235148e-07 -409.79545 0 Loop time of 0.681399 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 = -409.791990177 -409.795451449 -409.795451449 Force two-norm initial, final = 0.832717 1.1594e-09 Force max component initial, final = 0.789081 8.45561e-10 Final line search alpha, max atom move = 1 8.45561e-10 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56414 | 0.56414 | 0.56414 | 0.0 | 82.79 Neigh | 0.024369 | 0.024369 | 0.024369 | 0.0 | 3.58 Comm | 0.022276 | 0.022276 | 0.022276 | 0.0 | 3.27 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.12 Other | | 0.06963 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 538460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538460 -409.74103 -409.74103 238.30385 -82.010211 20.190106 776.73165 -409.74103 0 538500 -409.74337 -409.74337 -51.070498 -103.89368 1.1984201 -50.516231 -409.74337 0 538600 -409.74345 -409.74345 0.438171 -1.668649 3.9901013 -1.0069392 -409.74345 0 538700 -409.74345 -409.74345 0.79274705 -0.15654374 1.0658424 1.4689425 -409.74345 0 538800 -409.74345 -409.74345 0.24913821 0.14566656 0.53964139 0.062106683 -409.74345 0 538900 -409.74345 -409.74345 -0.41896578 -0.67675798 -0.18101977 -0.39911958 -409.74345 0 539000 -409.74345 -409.74345 -0.052820185 -0.039751117 -0.10713871 -0.011570731 -409.74345 0 539100 -409.74345 -409.74345 -0.035885669 0.043937108 -0.039018049 -0.11257606 -409.74345 0 539200 -409.74345 -409.74345 -0.11104728 -0.13451473 -0.16924418 -0.029382912 -409.74345 0 539300 -409.74345 -409.74345 3.3068424e-05 9.6908075e-05 -8.5430494e-05 8.7727689e-05 -409.74345 0 539398 -409.74345 -409.74345 -1.0203243e-06 -5.5501934e-07 -1.1507502e-06 -1.3552034e-06 -409.74345 0 Loop time of 0.835556 on 1 procs for 938 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.741027057 -409.743449932 -409.743449932 Force two-norm initial, final = 0.699404 1.62233e-09 Force max component initial, final = 0.665678 1.16134e-09 Final line search alpha, max atom move = 1 1.16134e-09 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69467 | 0.69467 | 0.69467 | 0.0 | 83.14 Neigh | 0.027118 | 0.027118 | 0.027118 | 0.0 | 3.25 Comm | 0.027522 | 0.027522 | 0.027522 | 0.0 | 3.29 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.00098753 | 0.00098753 | 0.00098753 | 0.0 | 0.12 Other | | 0.08508 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 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 : 539398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539398 -409.70168 -409.70168 184.90194 -59.145507 3.5973443 610.25398 -409.70168 0 539400 -409.70179 -409.70179 13.137466 53.876195 54.501305 -68.965103 -409.70179 0 539500 -409.70315 -409.70315 -0.65632723 1.0428591 -2.6794794 -0.3323614 -409.70315 0 539600 -409.70316 -409.70316 1.6264342 3.2826369 1.1324344 0.46423124 -409.70316 0 539700 -409.70316 -409.70316 -0.24603639 -0.78384704 -0.039446719 0.085184587 -409.70316 0 539800 -409.70316 -409.70316 -0.00044782489 -0.00071300957 -1.9581468e-05 -0.00061088362 -409.70316 0 539900 -409.70316 -409.70316 -9.5262741e-05 -0.00011361138 -8.4634727e-05 -8.7542119e-05 -409.70316 0 539971 -409.70316 -409.70316 1.2646448e-08 -1.2934079e-07 1.8798981e-07 -2.0709671e-08 -409.70316 0 Loop time of 0.522738 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 = -409.701679353 -409.703156408 -409.703156408 Force two-norm initial, final = 0.548207 2.12343e-10 Force max component initial, final = 0.523116 1.61177e-10 Final line search alpha, max atom move = 1 1.61177e-10 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42822 | 0.42822 | 0.42822 | 0.0 | 81.92 Neigh | 0.024927 | 0.024927 | 0.024927 | 0.0 | 4.77 Comm | 0.016956 | 0.016956 | 0.016956 | 0.0 | 3.24 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.11 Other | | 0.05194 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 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 : 539971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539971 -409.67365 -409.67365 131.26353 -38.240413 -5.7009479 437.73194 -409.67365 0 540000 -409.67436 -409.67436 -8.8460982 -8.459239 -22.072193 3.9931377 -409.67436 0 540100 -409.6744 -409.6744 1.0179798 1.8655513 1.3724573 -0.18406912 -409.6744 0 540200 -409.6744 -409.6744 -0.003557155 -0.15341612 0.063516555 0.079228099 -409.6744 0 540300 -409.6744 -409.6744 0.0026852362 0.032203017 -0.0049049083 -0.0192424 -409.6744 0 540400 -409.6744 -409.6744 1.0368873e-06 1.901133e-07 1.8804039e-06 1.0401446e-06 -409.6744 0 540446 -409.6744 -409.6744 1.9175769e-08 6.1909913e-09 3.1323725e-09 4.8203944e-08 -409.6744 0 Loop time of 0.449721 on 1 procs for 475 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.673652764 -409.674400176 -409.674400176 Force two-norm initial, final = 0.392294 6.42962e-10 Force max component initial, final = 0.375293 1.51666e-10 Final line search alpha, max atom move = 1 1.51666e-10 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36599 | 0.36599 | 0.36599 | 0.0 | 81.38 Neigh | 0.023145 | 0.023145 | 0.023145 | 0.0 | 5.15 Comm | 0.014583 | 0.014583 | 0.014583 | 0.0 | 3.24 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.03 Modify | 0.00053573 | 0.00053573 | 0.00053573 | 0.0 | 0.12 Other | | 0.04535 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 Neighbor list builds = 51 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 540446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540446 -409.65757 -409.65757 80.508717 -16.17156 -6.5712769 264.26899 -409.65757 0 540500 -409.65782 -409.65782 45.032394 67.457257 16.401769 51.238156 -409.65782 0 540600 -409.65783 -409.65783 0.32167631 0.30670531 0.29124494 0.36707868 -409.65783 0 540700 -409.65783 -409.65783 -0.41462194 -0.049779807 -0.87934069 -0.31474531 -409.65783 0 540800 -409.65783 -409.65783 -5.7558389e-05 -5.7298833e-06 -0.00080585215 0.00063890686 -409.65783 0 540900 -409.65783 -409.65783 1.80832e-05 2.0916174e-05 1.4656859e-05 1.8676567e-05 -409.65783 0 540973 -409.65783 -409.65783 -1.6294965e-08 -2.4717485e-08 1.7459237e-09 -2.5913332e-08 -409.65783 0 Loop time of 0.463722 on 1 procs for 527 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.657567531 -409.657830662 -409.657830662 Force two-norm initial, final = 0.235767 3.31093e-11 Force max component initial, final = 0.226601 2.22191e-11 Final line search alpha, max atom move = 1 2.22191e-11 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3883 | 0.3883 | 0.3883 | 0.0 | 83.74 Neigh | 0.012671 | 0.012671 | 0.012671 | 0.0 | 2.73 Comm | 0.01472 | 0.01472 | 0.01472 | 0.0 | 3.17 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 0.12 Other | | 0.04739 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 540973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540973 -409.6544 -409.6544 33.546768 11.59062 -3.1314486 92.181132 -409.6544 0 541000 -409.65443 -409.65443 7.648308 8.3707205 5.6897332 8.8844703 -409.65443 0 541100 -409.65443 -409.65443 0.24190872 0.20956108 0.10807066 0.40809442 -409.65443 0 541200 -409.65443 -409.65443 -0.0034305609 0.0011020579 0.049629286 -0.061023026 -409.65443 0 541300 -409.65443 -409.65443 -0.00031219826 -0.004699297 -0.0012067968 0.004969499 -409.65443 0 541400 -409.65443 -409.65443 1.7430251e-09 -8.1579611e-07 7.319661e-07 8.9059089e-08 -409.65443 0 541500 -409.65443 -409.65443 -6.436124e-11 -1.8498816e-09 1.5100381e-10 1.5057941e-09 -409.65443 0 541509 -409.65443 -409.65443 8.19414e-10 -5.3084288e-09 3.5417279e-09 4.2249429e-09 -409.65443 0 Loop time of 0.463474 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 = -409.654400044 -409.654431957 -409.654431957 Force two-norm initial, final = 0.08233 8.38431e-12 Force max component initial, final = 0.0790478 4.55223e-12 Final line search alpha, max atom move = 1 4.55223e-12 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3945 | 0.3945 | 0.3945 | 0.0 | 85.12 Neigh | 0.0064144 | 0.0064144 | 0.0064144 | 0.0 | 1.38 Comm | 0.014325 | 0.014325 | 0.014325 | 0.0 | 3.09 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.03 Modify | 0.00057006 | 0.00057006 | 0.00057006 | 0.0 | 0.12 Other | | 0.04755 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 541509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541509 -409.66426 -409.66426 -12.737642 39.167917 1.3656015 -78.746443 -409.66426 0 541600 -409.66431 -409.66431 0.020912043 -0.83989257 2.4270161 -1.5243874 -409.66431 0 541700 -409.66432 -409.66432 -1.4773075 -0.5700223 -1.1684753 -2.693425 -409.66432 0 541800 -409.66432 -409.66432 0.11301424 1.0107165 -1.0238181 0.35214427 -409.66432 0 541900 -409.66432 -409.66432 -0.00049007971 0.010859673 -0.0091563772 -0.0031735346 -409.66432 0 542000 -409.66432 -409.66432 -0.0056389232 -0.0032586386 -0.0090241588 -0.0046339723 -409.66432 0 542100 -409.66432 -409.66432 1.3187006e-06 3.077247e-05 -3.8935522e-05 1.2119154e-05 -409.66432 0 542149 -409.66432 -409.66432 -9.5264996e-07 -8.650123e-07 -1.0772249e-06 -9.1571262e-07 -409.66432 0 Loop time of 0.547354 on 1 procs for 640 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.664262743 -409.664315754 -409.664315754 Force two-norm initial, final = 0.0817927 1.70066e-09 Force max component initial, final = 0.0675292 9.23767e-10 Final line search alpha, max atom move = 1 9.23767e-10 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46347 | 0.46347 | 0.46347 | 0.0 | 84.68 Neigh | 0.0089211 | 0.0089211 | 0.0089211 | 0.0 | 1.63 Comm | 0.017481 | 0.017481 | 0.017481 | 0.0 | 3.19 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00066829 | 0.00066829 | 0.00066829 | 0.0 | 0.12 Other | | 0.0567 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 542149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542149 -409.68604 -409.68604 -65.544214 52.536168 3.8322033 -253.00101 -409.68604 0 542200 -409.68636 -409.68636 -20.573046 -26.856923 -15.381731 -19.480482 -409.68636 0 542300 -409.68637 -409.68637 -0.6096914 -0.3047403 -1.3697532 -0.15458073 -409.68637 0 542400 -409.68637 -409.68637 -0.27101445 -0.19688638 -0.30776283 -0.30839414 -409.68637 0 542500 -409.68637 -409.68637 0.042442643 0.012388479 0.036025198 0.078914251 -409.68637 0 542600 -409.68637 -409.68637 -0.00010688664 0.00049840693 -4.5045349e-05 -0.0007740215 -409.68637 0 542700 -409.68637 -409.68637 -1.2720666e-06 -1.7641612e-05 6.4538114e-06 7.3716006e-06 -409.68637 0 542800 -409.68637 -409.68637 -5.854928e-07 -8.6744423e-07 -3.8998732e-07 -4.9904685e-07 -409.68637 0 542900 -409.68637 -409.68637 -6.3773487e-09 1.6231851e-09 -1.971622e-08 -1.039011e-09 -409.68637 0 542909 -409.68637 -409.68637 -5.4327397e-09 -1.1349761e-09 -6.4788786e-09 -8.6843644e-09 -409.68637 0 Loop time of 0.647763 on 1 procs for 760 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.686042288 -409.68636874 -409.68636874 Force two-norm initial, final = 0.233786 1.05256e-11 Force max component initial, final = 0.216958 7.44744e-12 Final line search alpha, max atom move = 1 7.44744e-12 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54497 | 0.54497 | 0.54497 | 0.0 | 84.13 Neigh | 0.015816 | 0.015816 | 0.015816 | 0.0 | 2.44 Comm | 0.020482 | 0.020482 | 0.020482 | 0.0 | 3.16 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.03 Modify | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 0.12 Other | | 0.06556 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 542909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542909 -409.7185 -409.7185 -124.12474 59.954661 0.72273005 -433.05161 -409.7185 0 543000 -409.71935 -409.71935 -38.514369 -58.205581 -45.429715 -11.907811 -409.71935 0 543100 -409.71936 -409.71936 -0.89221411 0.20265637 -1.1228345 -1.7564642 -409.71936 0 543200 -409.71936 -409.71936 -1.3361883 -0.29005624 -1.4801538 -2.2383548 -409.71936 0 543300 -409.71936 -409.71936 -0.36280192 -0.2549921 -0.43697269 -0.39644099 -409.71936 0 543400 -409.71936 -409.71936 -0.041716554 0.1679474 -0.036751478 -0.25634558 -409.71936 0 543500 -409.71936 -409.71936 -0.00038735288 0.0029522876 -0.00011966969 -0.0039946765 -409.71936 0 Loop time of 0.520257 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 = -409.718501038 -409.719363666 -409.719363666 Force two-norm initial, final = 0.392845 4.7657e-06 Force max component initial, final = 0.371334 3.42555e-06 Final line search alpha, max atom move = 1 3.42555e-06 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42355 | 0.42355 | 0.42355 | 0.0 | 81.41 Neigh | 0.02875 | 0.02875 | 0.02875 | 0.0 | 5.53 Comm | 0.017018 | 0.017018 | 0.017018 | 0.0 | 3.27 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.11 Other | | 0.05027 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 543500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543500 -409.76151 -409.76151 -188.78922 65.194167 -11.590233 -619.9716 -409.76151 0 543600 -409.76319 -409.76319 -2.4891572 -2.2625365 0.64427112 -5.8492062 -409.76319 0 543700 -409.76319 -409.76319 -1.7006864 -4.1740448 1.0942497 -2.0222641 -409.76319 0 543800 -409.76319 -409.76319 -1.2499569 -0.063538976 -3.2915816 -0.39475017 -409.76319 0 543900 -409.76319 -409.76319 0.38514903 0.16342582 0.66665492 0.32536637 -409.76319 0 544000 -409.76319 -409.76319 -0.00029953103 -0.00077549412 -2.5982063e-05 -9.7116897e-05 -409.76319 0 544100 -409.76319 -409.76319 -3.4105289e-05 -6.4868769e-05 0.00018447254 -0.00022191964 -409.76319 0 544200 -409.76319 -409.76319 7.8689533e-07 1.1361042e-07 1.8060442e-06 4.4103137e-07 -409.76319 0 544288 -409.76319 -409.76319 -1.9780861e-09 9.8001016e-09 2.266806e-09 -1.8001166e-08 -409.76319 0 Loop time of 0.719681 on 1 procs for 788 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.761507828 -409.763193966 -409.763193966 Force two-norm initial, final = 0.557992 1.94324e-11 Force max component initial, final = 0.531551 1.5435e-11 Final line search alpha, max atom move = 1 1.5435e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59176 | 0.59176 | 0.59176 | 0.0 | 82.23 Neigh | 0.031085 | 0.031085 | 0.031085 | 0.0 | 4.32 Comm | 0.023508 | 0.023508 | 0.023508 | 0.0 | 3.27 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00084352 | 0.00084352 | 0.00084352 | 0.0 | 0.12 Other | | 0.07234 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 544288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544288 -409.81603 -409.81603 -252.1152 72.989059 -28.767581 -800.56708 -409.81603 0 544300 -409.8183 -409.8183 -17.97068 -17.820916 -33.356457 -2.7346665 -409.8183 0 544400 -409.81879 -409.81879 1.0236 -6.5763105 4.7115086 4.9356019 -409.81879 0 544500 -409.81879 -409.81879 0.10935136 -0.27990197 0.14086464 0.4670914 -409.81879 0 544600 -409.81879 -409.81879 0.13762924 0.11877302 0.27249472 0.02161998 -409.81879 0 544670 -409.81879 -409.81879 -0.029244509 -0.024775081 0.0027796093 -0.065738056 -409.81879 0 Loop time of 0.352552 on 1 procs for 382 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.816033101 -409.818791043 -409.818791043 Force two-norm initial, final = 0.718187 6.07097e-05 Force max component initial, final = 0.686265 5.63576e-05 Final line search alpha, max atom move = 1 5.63576e-05 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27943 | 0.27943 | 0.27943 | 0.0 | 79.26 Neigh | 0.027237 | 0.027237 | 0.027237 | 0.0 | 7.73 Comm | 0.011884 | 0.011884 | 0.011884 | 0.0 | 3.37 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.10 Other | | 0.03357 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 544670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544670 -409.88282 -409.88282 -294.70279 98.472871 -38.267972 -944.31326 -409.88282 0 544700 -409.88645 -409.88645 -68.155829 -82.090127 -49.003591 -73.373768 -409.88645 0 544800 -409.88668 -409.88668 0.59885138 6.7691703 -6.4521095 1.4794934 -409.88668 0 544900 -409.88668 -409.88668 -1.0158712 -1.244306 -0.47195616 -1.3313516 -409.88668 0 545000 -409.88668 -409.88668 -0.09162729 -0.22075429 -0.1146383 0.060510721 -409.88668 0 545100 -409.88668 -409.88668 0.0043355035 0.013053344 0.0022727127 -0.0023195463 -409.88668 0 545200 -409.88668 -409.88668 3.7992009e-05 2.3816611e-05 1.4661686e-05 7.5497731e-05 -409.88668 0 545300 -409.88668 -409.88668 3.5215206e-07 3.6075134e-06 -4.6111476e-06 2.0600904e-06 -409.88668 0 545400 -409.88668 -409.88668 9.1770387e-09 -2.4038299e-08 -8.347719e-08 1.3504661e-07 -409.88668 0 545487 -409.88668 -409.88668 5.3528253e-09 -3.706632e-08 4.7433826e-09 4.8381414e-08 -409.88668 0 Loop time of 0.715195 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 = -409.882822764 -409.886681427 -409.886681427 Force two-norm initial, final = 0.847862 5.28901e-11 Force max component initial, final = 0.809292 4.1469e-11 Final line search alpha, max atom move = 1 4.1469e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59413 | 0.59413 | 0.59413 | 0.0 | 83.07 Neigh | 0.025936 | 0.025936 | 0.025936 | 0.0 | 3.63 Comm | 0.022919 | 0.022919 | 0.022919 | 0.0 | 3.20 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00086427 | 0.00086427 | 0.00086427 | 0.0 | 0.12 Other | | 0.0712 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 545487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545487 -409.96079 -409.96079 -308.69323 137.83194 -34.287053 -1029.6246 -409.96079 0 545500 -409.96469 -409.96469 -15.461772 92.72021 -110.46684 -28.638689 -409.96469 0 545600 -409.96551 -409.96551 -0.42379748 -1.025093 0.011458867 -0.25775826 -409.96551 0 545700 -409.96551 -409.96551 1.4134547 2.1333741 0.90172712 1.205263 -409.96551 0 545800 -409.96551 -409.96551 0.34160657 0.55379031 -0.29912928 0.77015869 -409.96551 0 545900 -409.96551 -409.96551 -0.18348958 1.944614 -2.3998676 -0.095215133 -409.96551 0 546000 -409.96551 -409.96551 0.12942595 0.11534901 0.13086728 0.14206155 -409.96551 0 546100 -409.96551 -409.96551 -0.018783857 -0.14715599 -0.016145645 0.10695006 -409.96551 0 546200 -409.96551 -409.96551 0.045172654 -0.036985656 0.14315214 0.029351479 -409.96551 0 546300 -409.96551 -409.96551 -4.5355316e-05 -7.2492201e-05 -8.7535709e-05 2.3961962e-05 -409.96551 0 546400 -409.96551 -409.96551 -1.6131924e-07 -9.7984299e-08 4.7661243e-07 -8.6258584e-07 -409.96551 0 546500 -409.96551 -409.96551 -2.5746313e-08 -2.7289101e-08 -1.8543139e-08 -3.1406697e-08 -409.96551 0 546563 -409.96551 -409.96551 -6.316683e-09 -9.5753351e-09 9.3574137e-10 -1.0310455e-08 -409.96551 0 Loop time of 0.982709 on 1 procs for 1076 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.960794697 -409.965514543 -409.965514543 Force two-norm initial, final = 0.928357 1.27584e-11 Force max component initial, final = 0.882158 8.83525e-12 Final line search alpha, max atom move = 1 8.83525e-12 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81888 | 0.81888 | 0.81888 | 0.0 | 83.33 Neigh | 0.030969 | 0.030969 | 0.030969 | 0.0 | 3.15 Comm | 0.031542 | 0.031542 | 0.031542 | 0.0 | 3.21 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.02 Modify | 0.0011663 | 0.0011663 | 0.0011663 | 0.0 | 0.12 Other | | 0.09992 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 546563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546563 -410.04665 -410.04665 -303.92309 169.16846 -23.315541 -1057.6222 -410.04665 0 546600 -410.05166 -410.05166 7.0130237 -3.3984028 20.179064 4.2584097 -410.05166 0 546700 -410.05184 -410.05184 -36.039658 -44.893685 -16.072229 -47.153058 -410.05184 0 546800 -410.05185 -410.05185 0.92104424 -0.045323295 1.145148 1.6633081 -410.05185 0 546900 -410.05185 -410.05185 1.4846172 -1.3822127 4.2007471 1.6353171 -410.05185 0 547000 -410.05185 -410.05185 0.00019408574 -0.00044924177 -0.0054960363 0.0065275353 -410.05185 0 547100 -410.05185 -410.05185 -0.00021502383 -0.00021310691 -0.00021171291 -0.00022025168 -410.05185 0 547194 -410.05185 -410.05185 -1.1981665e-05 1.5593521e-05 -3.0585217e-05 -2.0953298e-05 -410.05185 0 Loop time of 0.565386 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 = -410.046648836 -410.051849524 -410.051849524 Force two-norm initial, final = 0.958791 3.45446e-08 Force max component initial, final = 0.905885 2.61905e-08 Final line search alpha, max atom move = 1 2.61905e-08 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45511 | 0.45511 | 0.45511 | 0.0 | 80.50 Neigh | 0.036812 | 0.036812 | 0.036812 | 0.0 | 6.51 Comm | 0.018613 | 0.018613 | 0.018613 | 0.0 | 3.29 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 0.10 Other | | 0.05415 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 547194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547194 -410.13554 -410.13554 -296.20016 166.76287 -16.242037 -1039.1213 -410.13554 0 547200 -410.1393 -410.1393 186.20287 108.07006 313.08603 137.45252 -410.1393 0 547300 -410.14076 -410.14076 -11.386806 1.9268772 -22.320812 -13.766485 -410.14076 0 547400 -410.1408 -410.1408 0.95458509 1.8280438 -1.3830819 2.4187934 -410.1408 0 547500 -410.1408 -410.1408 0.35206337 1.2081491 0.058861218 -0.21082019 -410.1408 0 547600 -410.1408 -410.1408 0.052158738 1.0223039 -0.2427226 -0.62310513 -410.1408 0 547700 -410.1408 -410.1408 -0.0017277468 -0.0013634566 0.003875909 -0.0076956927 -410.1408 0 547800 -410.1408 -410.1408 -0.0075383529 -0.0059663246 -0.010629798 -0.0060189355 -410.1408 0 547900 -410.1408 -410.1408 7.9048588e-05 7.9279116e-05 8.0019244e-05 7.7847404e-05 -410.1408 0 548000 -410.1408 -410.1408 3.2794915e-09 3.6923174e-08 1.1715368e-08 -3.8800068e-08 -410.1408 0 548033 -410.1408 -410.1408 -1.4430123e-07 -5.3012182e-08 -1.8311619e-07 -1.9677532e-07 -410.1408 0 Loop time of 0.759251 on 1 procs for 839 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.13553874 -410.140800814 -410.140800814 Force two-norm initial, final = 0.944267 2.36428e-10 Force max component initial, final = 0.889793 1.68535e-10 Final line search alpha, max atom move = 1 1.68535e-10 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6112 | 0.6112 | 0.6112 | 0.0 | 80.50 Neigh | 0.049207 | 0.049207 | 0.049207 | 0.0 | 6.48 Comm | 0.024934 | 0.024934 | 0.024934 | 0.0 | 3.28 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 0.11 Other | | 0.07288 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 104 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 548033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548033 -410.22176 -410.22176 -291.2413 121.74932 -17.691102 -977.78213 -410.22176 0 548100 -410.22651 -410.22651 -9.0087813 -4.9190277 4.608663 -26.715979 -410.22651 0 548200 -410.22659 -410.22659 -3.1048541 -8.8028856 -0.87349123 0.36181462 -410.22659 0 548300 -410.2266 -410.2266 -2.4091718 -1.2959604 -6.5590509 0.62749577 -410.2266 0 548400 -410.2266 -410.2266 -0.50527066 0.89694582 -0.69233563 -1.7204222 -410.2266 0 548500 -410.2266 -410.2266 0.073732024 1.0175261 0.46715572 -1.2634858 -410.2266 0 548600 -410.2266 -410.2266 -0.033837138 -0.030813028 -0.22617203 0.15547364 -410.2266 0 548700 -410.2266 -410.2266 -0.014677448 -0.043787983 -0.13137013 0.13112577 -410.2266 0 548800 -410.2266 -410.2266 -0.0026132594 -0.00040727467 -0.0061051182 -0.0013273853 -410.2266 0 548900 -410.2266 -410.2266 -1.1573264e-07 -3.4552269e-07 -4.2880097e-07 4.2712573e-07 -410.2266 0 548999 -410.2266 -410.2266 -5.8679156e-09 -8.1030879e-10 -5.0801728e-09 -1.1713265e-08 -410.2266 0 Loop time of 0.873501 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 = -410.221758535 -410.226600787 -410.226600787 Force two-norm initial, final = 0.886116 1.63679e-11 Force max component initial, final = 0.83705 1.00295e-11 Final line search alpha, max atom move = 1 1.00295e-11 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71113 | 0.71113 | 0.71113 | 0.0 | 81.41 Neigh | 0.047778 | 0.047778 | 0.047778 | 0.0 | 5.47 Comm | 0.028527 | 0.028527 | 0.028527 | 0.0 | 3.27 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.02 Modify | 0.00098443 | 0.00098443 | 0.00098443 | 0.0 | 0.11 Other | | 0.08488 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 100 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 548999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548999 -410.29889 -410.29889 -276.32804 49.683873 -17.915429 -860.75256 -410.29889 0 549000 -410.29906 -410.29906 251.88496 356.28767 318.3265 81.040697 -410.29906 0 549100 -410.30272 -410.30272 -9.9825792 -10.08283 -15.239502 -4.6254056 -410.30272 0 549200 -410.30273 -410.30273 2.8893876 0.49134197 6.8808866 1.2959343 -410.30273 0 549300 -410.30273 -410.30273 1.4756596 3.3114808 -0.35017759 1.4656757 -410.30273 0 549400 -410.30273 -410.30273 -0.11009598 -0.12523229 -0.056157581 -0.14889807 -410.30273 0 549500 -410.30273 -410.30273 -0.018419828 0.039924023 -0.19790663 0.10272312 -410.30273 0 549600 -410.30273 -410.30273 -0.012113013 -0.036639098 -0.0040416702 0.0043417297 -410.30273 0 549700 -410.30273 -410.30273 -0.00048752916 8.7083701e-05 0.0048065721 -0.0063562433 -410.30273 0 549800 -410.30273 -410.30273 -3.0337077e-06 -3.9025592e-06 -4.1416817e-06 -1.0568822e-06 -410.30273 0 549900 -410.30273 -410.30273 9.6807707e-09 8.4187311e-09 1.4230356e-08 6.3932247e-09 -410.30273 0 549911 -410.30273 -410.30273 -4.1856779e-09 -1.1103882e-08 -5.7064783e-09 4.2533267e-09 -410.30273 0 Loop time of 0.837224 on 1 procs for 912 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 = -410.298889051 -410.302730508 -410.302730508 Force two-norm initial, final = 0.776621 1.52586e-11 Force max component initial, final = 0.73668 9.49935e-12 Final line search alpha, max atom move = 1 9.49935e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69313 | 0.69313 | 0.69313 | 0.0 | 82.79 Neigh | 0.032766 | 0.032766 | 0.032766 | 0.0 | 3.91 Comm | 0.026942 | 0.026942 | 0.026942 | 0.0 | 3.22 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.02 Modify | 0.00092101 | 0.00092101 | 0.00092101 | 0.0 | 0.11 Other | | 0.08327 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 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 : 549911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549911 -410.35981 -410.35981 -233.85873 -29.133448 -2.8522436 -669.59051 -410.35981 0 550000 -410.36214 -410.36214 -15.370557 -37.144557 -24.440188 15.473075 -410.36214 0 550100 -410.36216 -410.36216 0.32263685 -1.8731859 4.1287217 -1.2876252 -410.36216 0 550200 -410.36216 -410.36216 -1.2333946 -0.30258899 -1.604122 -1.7934728 -410.36216 0 550300 -410.36216 -410.36216 -0.0051541602 0.0011244472 0.0055552233 -0.022142151 -410.36216 0 550314 -410.36216 -410.36216 -0.0024729606 -0.027063089 0.0085180086 0.011126199 -410.36216 0 Loop time of 0.407289 on 1 procs for 403 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.359805258 -410.362160158 -410.362160158 Force two-norm initial, final = 0.604099 4.01862e-05 Force max component initial, final = 0.572941 2.31498e-05 Final line search alpha, max atom move = 1 2.31498e-05 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30897 | 0.30897 | 0.30897 | 0.0 | 75.86 Neigh | 0.045868 | 0.045868 | 0.045868 | 0.0 | 11.26 Comm | 0.014394 | 0.014394 | 0.014394 | 0.0 | 3.53 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.11 Other | | 0.03754 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 Neighbor list builds = 99 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 : 550314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550314 -410.39778 -410.39778 -158.91802 -104.7697 31.828491 -403.81285 -410.39778 0 550400 -410.39866 -410.39866 6.7687881 6.6438972 16.907083 -3.2446155 -410.39866 0 550500 -410.39867 -410.39867 1.8181776 2.2694492 -0.75745025 3.9425338 -410.39867 0 550600 -410.39867 -410.39867 1.1676801 1.5812657 2.6709548 -0.74918004 -410.39867 0 550700 -410.39867 -410.39867 0.019865583 0.039875355 0.019882089 -0.00016069575 -410.39867 0 550800 -410.39867 -410.39867 0.028530187 0.030146583 0.040339265 0.015104713 -410.39867 0 550900 -410.39867 -410.39867 0.0018117077 0.0016720684 0.0013720142 0.0023910405 -410.39867 0 551000 -410.39867 -410.39867 5.7317683e-06 6.8233689e-06 6.3709607e-06 4.0009755e-06 -410.39867 0 551100 -410.39867 -410.39867 -5.8705761e-09 -6.8692342e-08 -1.3607082e-08 6.4687696e-08 -410.39867 0 551143 -410.39867 -410.39867 -3.1487588e-08 -6.144508e-08 -1.4412577e-08 -1.8605108e-08 -410.39867 0 Loop time of 0.753748 on 1 procs for 829 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.39778315 -410.398668565 -410.398668565 Force two-norm initial, final = 0.376711 5.70137e-11 Force max component initial, final = 0.34546 5.25592e-11 Final line search alpha, max atom move = 1 5.25592e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62706 | 0.62706 | 0.62706 | 0.0 | 83.19 Neigh | 0.026394 | 0.026394 | 0.026394 | 0.0 | 3.50 Comm | 0.024146 | 0.024146 | 0.024146 | 0.0 | 3.20 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00084972 | 0.00084972 | 0.00084972 | 0.0 | 0.11 Other | | 0.07514 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 551143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551143 -410.40888 -410.40888 -62.954235 -172.82233 79.716514 -95.756891 -410.40888 0 551200 -410.40897 -410.40897 -3.9334041 1.3234515 -2.155261 -10.968403 -410.40897 0 551300 -410.40897 -410.40897 -1.8350831 -0.64462039 -3.942347 -0.9182819 -410.40897 0 551400 -410.40897 -410.40897 1.6512323 0.12952275 0.43641808 4.3877562 -410.40897 0 551500 -410.40897 -410.40897 -0.022216646 -0.12717521 0.1081252 -0.047599926 -410.40897 0 551600 -410.40897 -410.40897 -0.0028800578 -0.00025435365 -0.0014861767 -0.0068996429 -410.40897 0 551700 -410.40897 -410.40897 -1.1898623e-07 1.4290246e-06 -2.4597345e-06 6.7375119e-07 -410.40897 0 551748 -410.40897 -410.40897 -1.1751582e-07 -1.381708e-07 1.3921267e-08 -2.2829793e-07 -410.40897 0 Loop time of 0.519094 on 1 procs for 605 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 = -410.408875527 -410.408974455 -410.408974455 Force two-norm initial, final = 0.186133 2.53927e-10 Force max component initial, final = 0.14783 1.95281e-10 Final line search alpha, max atom move = 1 1.95281e-10 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44193 | 0.44193 | 0.44193 | 0.0 | 85.14 Neigh | 0.0079348 | 0.0079348 | 0.0079348 | 0.0 | 1.53 Comm | 0.01604 | 0.01604 | 0.01604 | 0.0 | 3.09 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.02 Modify | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 0.11 Other | | 0.05249 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 551748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551748 -410.3938 -410.3938 31.582449 -230.70835 128.43616 197.01954 -410.3938 0 551800 -410.39404 -410.39404 -1.0148024 -6.1110259 -4.4332502 7.4998689 -410.39404 0 551900 -410.39405 -410.39405 -0.43388253 2.2886469 -1.9254604 -1.6648341 -410.39405 0 552000 -410.39405 -410.39405 -0.98427837 -1.3238471 -0.67297249 -0.95601551 -410.39405 0 552100 -410.39405 -410.39405 -0.0091225683 0.01870584 -0.011483448 -0.034590097 -410.39405 0 552200 -410.39405 -410.39405 -2.029786e-06 -0.00089021357 0.00073552062 0.00014860359 -410.39405 0 552300 -410.39405 -410.39405 -1.3104873e-08 1.8360825e-06 9.2125576e-07 -2.7966529e-06 -410.39405 0 552359 -410.39405 -410.39405 -1.307558e-09 1.242531e-09 -4.1812166e-09 -9.839884e-10 -410.39405 0 Loop time of 0.54593 on 1 procs for 611 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.393804266 -410.394051396 -410.394051396 Force two-norm initial, final = 0.288208 1.21624e-11 Force max component initial, final = 0.197336 3.57606e-12 Final line search alpha, max atom move = 1 3.57606e-12 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46073 | 0.46073 | 0.46073 | 0.0 | 84.39 Neigh | 0.012552 | 0.012552 | 0.012552 | 0.0 | 2.30 Comm | 0.016922 | 0.016922 | 0.016922 | 0.0 | 3.10 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00060034 | 0.00060034 | 0.00060034 | 0.0 | 0.11 Other | | 0.05502 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 552359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552359 -410.35755 -410.35755 104.67152 -276.15877 166.21693 423.9564 -410.35755 0 552400 -410.35847 -410.35847 -2.600883 42.529076 -8.8558291 -41.475896 -410.35847 0 552500 -410.3585 -410.3585 -2.4676143 0.77075692 -5.6850305 -2.4885693 -410.3585 0 552600 -410.35851 -410.35851 0.77209385 -2.0432755 1.9372536 2.4223035 -410.35851 0 552700 -410.35851 -410.35851 0.22597389 -1.4404309 1.2140447 0.90430796 -410.35851 0 552800 -410.35851 -410.35851 0.0013270776 -0.0016244691 0.0093986119 -0.0037929101 -410.35851 0 552900 -410.35851 -410.35851 0.00074741936 0.0010000176 0.00080833746 0.00043390305 -410.35851 0 553000 -410.35851 -410.35851 1.8999937e-06 -1.203406e-06 -5.4830979e-06 1.2386485e-05 -410.35851 0 553100 -410.35851 -410.35851 -1.2744318e-07 -2.4102039e-07 -5.9940343e-08 -8.1368814e-08 -410.35851 0 553138 -410.35851 -410.35851 3.0954541e-08 3.2150453e-08 2.5811512e-08 3.4901657e-08 -410.35851 0 Loop time of 0.679712 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 = -410.357545587 -410.358506868 -410.358506868 Force two-norm initial, final = 0.472812 9.24307e-11 Force max component initial, final = 0.36264 2.98499e-11 Final line search alpha, max atom move = 1 2.98499e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56967 | 0.56967 | 0.56967 | 0.0 | 83.81 Neigh | 0.019632 | 0.019632 | 0.019632 | 0.0 | 2.89 Comm | 0.021825 | 0.021825 | 0.021825 | 0.0 | 3.21 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 0.11 Other | | 0.06765 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 553138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553138 -410.30709 -410.30709 151.2045 -303.28143 186.72774 570.16717 -410.30709 0 553200 -410.30876 -410.30876 -17.329323 0.68343799 -30.328538 -22.34287 -410.30876 0 553300 -410.30878 -410.30878 1.4012385 2.3993312 3.4413068 -1.6369226 -410.30878 0 553400 -410.30878 -410.30878 0.58394021 3.0222924 -1.067877 -0.20259471 -410.30878 0 553500 -410.30878 -410.30878 -0.19060442 -0.043532349 -0.038259229 -0.49002169 -410.30878 0 553600 -410.30878 -410.30878 -0.048381154 -0.052293701 0.0029720509 -0.095821812 -410.30878 0 553700 -410.30878 -410.30878 -0.0040024454 -0.0050154483 -0.0033589225 -0.0036329653 -410.30878 0 553800 -410.30878 -410.30878 -7.8348002e-05 -0.0002541188 4.2921889e-06 1.4782605e-05 -410.30878 0 553900 -410.30878 -410.30878 7.1367697e-07 7.0360534e-07 7.5931263e-07 6.7811294e-07 -410.30878 0 553988 -410.30878 -410.30878 3.7798647e-08 7.2908743e-08 1.7371852e-08 2.3115346e-08 -410.30878 0 Loop time of 0.714625 on 1 procs for 850 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.307094842 -410.308782782 -410.308782782 Force two-norm initial, final = 0.600309 6.73134e-11 Force max component initial, final = 0.487741 6.23934e-11 Final line search alpha, max atom move = 1 6.23934e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5933 | 0.5933 | 0.5933 | 0.0 | 83.02 Neigh | 0.028681 | 0.028681 | 0.028681 | 0.0 | 4.01 Comm | 0.023109 | 0.023109 | 0.023109 | 0.0 | 3.23 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.03 Modify | 0.00081372 | 0.00081372 | 0.00081372 | 0.0 | 0.11 Other | | 0.06851 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 553988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553988 -410.24951 -410.24951 178.99669 -302.44085 189.68133 649.74958 -410.24951 0 554000 -410.25132 -410.25132 -59.680441 -39.22055 -84.185015 -55.635757 -410.25132 0 554100 -410.25163 -410.25163 6.1795333 10.576877 5.9706572 1.9910662 -410.25163 0 554200 -410.25163 -410.25163 0.033467029 -0.11024507 -0.027490205 0.23813636 -410.25163 0 554300 -410.25163 -410.25163 0.053831912 0.0019155081 -0.080491424 0.24007165 -410.25163 0 554400 -410.25163 -410.25163 -2.8659493e-05 0.00014520265 0.00019720307 -0.0004283842 -410.25163 0 554500 -410.25163 -410.25163 -1.2897286e-07 -3.7826534e-06 -2.6070554e-06 6.0027902e-06 -410.25163 0 554591 -410.25163 -410.25163 -8.9329963e-09 -8.4994144e-09 -3.7295071e-09 -1.4570067e-08 -410.25163 0 Loop time of 0.564236 on 1 procs for 603 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.249514005 -410.251631883 -410.251631883 Force two-norm initial, final = 0.663608 1.89229e-11 Force max component initial, final = 0.55588 1.24632e-11 Final line search alpha, max atom move = 1 1.24632e-11 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46159 | 0.46159 | 0.46159 | 0.0 | 81.81 Neigh | 0.027027 | 0.027027 | 0.027027 | 0.0 | 4.79 Comm | 0.018468 | 0.018468 | 0.018468 | 0.0 | 3.27 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.11 Other | | 0.05645 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 554591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554591 -410.19112 -410.19112 198.69689 -262.65028 180.28055 678.46041 -410.19112 0 554600 -410.19287 -410.19287 -176.44737 -408.37066 85.705623 -206.67707 -410.19287 0 554700 -410.19331 -410.19331 0.37293047 1.5288043 0.86071639 -1.2707293 -410.19331 0 554800 -410.19332 -410.19332 0.30222998 -0.041687415 1.5844415 -0.63606418 -410.19332 0 554900 -410.19332 -410.19332 0.20615971 0.20765533 0.12508952 0.28573428 -410.19332 0 555000 -410.19332 -410.19332 0.29366719 0.20909101 0.35897546 0.31293509 -410.19332 0 555100 -410.19332 -410.19332 0.00016899997 -0.001822588 -0.00047656578 0.0028061537 -410.19332 0 555200 -410.19332 -410.19332 3.4333822e-05 3.054359e-05 3.946092e-05 3.2996956e-05 -410.19332 0 555300 -410.19332 -410.19332 -5.212596e-06 -4.9140854e-06 -4.9378098e-06 -5.7858927e-06 -410.19332 0 555400 -410.19332 -410.19332 -6.5528551e-09 1.5186619e-08 -3.499553e-08 1.5034491e-10 -410.19332 0 555496 -410.19332 -410.19332 -3.2650935e-09 -6.1814768e-10 -3.4308834e-09 -5.7462493e-09 -410.19332 0 Loop time of 0.793227 on 1 procs for 905 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.191123191 -410.193318667 -410.193318667 Force two-norm initial, final = 0.671416 5.95316e-12 Force max component initial, final = 0.58052 4.91606e-12 Final line search alpha, max atom move = 1 4.91606e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66106 | 0.66106 | 0.66106 | 0.0 | 83.34 Neigh | 0.026503 | 0.026503 | 0.026503 | 0.0 | 3.34 Comm | 0.025542 | 0.025542 | 0.025542 | 0.0 | 3.22 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.03 Modify | 0.00097322 | 0.00097322 | 0.00097322 | 0.0 | 0.12 Other | | 0.07894 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 555496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555496 -410.13711 -410.13711 214.44527 -181.30317 162.64573 661.99324 -410.13711 0 555500 -410.13778 -410.13778 -560.21048 -582.92568 -1123.3895 25.683759 -410.13778 0 555600 -410.13908 -410.13908 -15.12883 -34.79657 -8.1439648 -2.4459547 -410.13908 0 555700 -410.13909 -410.13909 -0.38472899 0.17009246 -0.33659015 -0.98768928 -410.13909 0 555800 -410.13909 -410.13909 -0.95332446 -0.12847184 -0.83447656 -1.897025 -410.13909 0 555900 -410.13909 -410.13909 -0.093639986 -0.032232887 -0.083713055 -0.16497402 -410.13909 0 556000 -410.13909 -410.13909 -0.011242556 0.02568287 -0.047811429 -0.01159911 -410.13909 0 556029 -410.13909 -410.13909 0.028817424 0.14404081 -0.019730018 -0.03785852 -410.13909 0 Loop time of 0.484916 on 1 procs for 533 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 = -410.137110675 -410.13908656 -410.13908656 Force two-norm initial, final = 0.631989 0.000130329 Force max component initial, final = 0.566515 0.000123307 Final line search alpha, max atom move = 1 0.000123307 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39994 | 0.39994 | 0.39994 | 0.0 | 82.48 Neigh | 0.020692 | 0.020692 | 0.020692 | 0.0 | 4.27 Comm | 0.015526 | 0.015526 | 0.015526 | 0.0 | 3.20 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.03 Modify | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.12 Other | | 0.04804 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 556029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556029 -410.09125 -410.09125 218.76566 -82.613662 138.37204 600.53861 -410.09125 0 556100 -410.09279 -410.09279 1.4379277 -5.1212204 24.699523 -15.264519 -410.09279 0 556200 -410.09279 -410.09279 -3.2771349 -2.8596805 -2.8802794 -4.0914447 -410.09279 0 556300 -410.09279 -410.09279 -3.0579152 -5.0452007 -1.6995305 -2.4290143 -410.09279 0 556400 -410.09279 -410.09279 0.78058139 0.80543004 0.65171111 0.884603 -410.09279 0 556500 -410.09279 -410.09279 -0.02897119 -0.054182433 -0.055302388 0.022571249 -410.09279 0 556542 -410.09279 -410.09279 -0.017860456 0.016556673 -0.076921703 0.0067836618 -410.09279 0 Loop time of 0.441687 on 1 procs for 513 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.091247868 -410.092793102 -410.092793102 Force two-norm initial, final = 0.556744 6.9159e-05 Force max component initial, final = 0.51401 6.58483e-05 Final line search alpha, max atom move = 1 6.58483e-05 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36403 | 0.36403 | 0.36403 | 0.0 | 82.42 Neigh | 0.019328 | 0.019328 | 0.019328 | 0.0 | 4.38 Comm | 0.014538 | 0.014538 | 0.014538 | 0.0 | 3.29 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 0.12 Other | | 0.04314 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 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 : 556542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556542 -410.05588 -410.05588 199.89976 -5.5346003 107.95349 497.2804 -410.05588 0 556600 -410.05686 -410.05686 -11.002905 -28.672431 -6.4849779 2.1486935 -410.05686 0 556700 -410.05689 -410.05689 -0.63785356 -2.6689288 0.17909181 0.57627631 -410.05689 0 556800 -410.05689 -410.05689 0.0403245 0.80310033 -0.42968087 -0.25244597 -410.05689 0 556900 -410.05689 -410.05689 -0.28666635 -0.52178793 0.05694712 -0.39515823 -410.05689 0 557000 -410.05689 -410.05689 -0.0098996103 -0.011898736 -0.0044114995 -0.013388596 -410.05689 0 557100 -410.05689 -410.05689 3.9182219e-06 1.0049142e-05 2.2167785e-06 -5.1125509e-07 -410.05689 0 557200 -410.05689 -410.05689 1.5994493e-07 4.0707939e-07 2.1519593e-07 -1.4244052e-07 -410.05689 0 557279 -410.05689 -410.05689 8.4192587e-10 7.1663301e-10 2.9911117e-09 -1.1819671e-09 -410.05689 0 Loop time of 0.629599 on 1 procs for 737 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 = -410.055880757 -410.056891261 -410.056891261 Force two-norm initial, final = 0.454595 4.20737e-12 Force max component initial, final = 0.425703 2.56099e-12 Final line search alpha, max atom move = 1 2.56099e-12 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5231 | 0.5231 | 0.5231 | 0.0 | 83.08 Neigh | 0.023341 | 0.023341 | 0.023341 | 0.0 | 3.71 Comm | 0.020171 | 0.020171 | 0.020171 | 0.0 | 3.20 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.02 Modify | 0.00072551 | 0.00072551 | 0.00072551 | 0.0 | 0.12 Other | | 0.06212 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 557279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557279 -410.03214 -410.03214 153.61206 24.944768 72.984724 362.90669 -410.03214 0 557300 -410.03258 -410.03258 -1.1581673 -8.0750382 0.32249814 4.2780382 -410.03258 0 557400 -410.03264 -410.03264 -0.59689923 0.77915205 -1.4619234 -1.1079263 -410.03264 0 557500 -410.03264 -410.03264 -0.43915971 -0.97105401 -0.13386521 -0.21255991 -410.03264 0 557600 -410.03264 -410.03264 -0.051849405 -0.033887411 -0.054340691 -0.067320114 -410.03264 0 557700 -410.03264 -410.03264 -1.4878777e-05 5.0488692e-05 2.109578e-05 -0.0001162208 -410.03264 0 557800 -410.03264 -410.03264 -9.9422165e-07 1.5634589e-06 1.2964798e-06 -5.8426037e-06 -410.03264 0 557867 -410.03264 -410.03264 -3.1796044e-08 -1.1991234e-08 -4.5590771e-08 -3.7806127e-08 -410.03264 0 Loop time of 0.526208 on 1 procs for 588 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.03214276 -410.032643728 -410.032643728 Force two-norm initial, final = 0.329812 5.1823e-11 Force max component initial, final = 0.310719 3.90399e-11 Final line search alpha, max atom move = 1 3.90399e-11 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43619 | 0.43619 | 0.43619 | 0.0 | 82.89 Neigh | 0.019129 | 0.019129 | 0.019129 | 0.0 | 3.64 Comm | 0.016981 | 0.016981 | 0.016981 | 0.0 | 3.23 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.03 Modify | 0.0006063 | 0.0006063 | 0.0006063 | 0.0 | 0.12 Other | | 0.05314 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 Neighbor list builds = 44 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 557867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557867 -410.02039 -410.02039 91.518513 24.508957 36.421141 213.62544 -410.02039 0 557900 -410.02053 -410.02053 12.879504 12.188913 12.002605 14.446993 -410.02053 0 558000 -410.02054 -410.02054 0.32416701 -0.08965001 0.73497735 0.3271737 -410.02054 0 558100 -410.02054 -410.02054 0.36039906 0.62535144 0.26492745 0.19091829 -410.02054 0 558200 -410.02054 -410.02054 0.024473246 0.05769773 0.027733629 -0.012011621 -410.02054 0 558201 -410.02054 -410.02054 -0.081784342 -0.01615043 -0.11929939 -0.10990321 -410.02054 0 Loop time of 0.287744 on 1 procs for 334 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.020388582 -410.020535206 -410.020535206 Force two-norm initial, final = 0.191966 0.000146784 Force max component initial, final = 0.182928 0.000102165 Final line search alpha, max atom move = 1 0.000102165 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23992 | 0.23992 | 0.23992 | 0.0 | 83.38 Neigh | 0.0097594 | 0.0097594 | 0.0097594 | 0.0 | 3.39 Comm | 0.0092416 | 0.0092416 | 0.0092416 | 0.0 | 3.21 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.03 Modify | 0.00032449 | 0.00032449 | 0.00032449 | 0.0 | 0.11 Other | | 0.0284 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 558201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558201 -410.0206 -410.0206 28.270912 22.620972 1.5315596 60.660204 -410.0206 0 558300 -410.02062 -410.02062 1.3267122 0.21349843 3.3574878 0.40915039 -410.02062 0 558400 -410.02062 -410.02062 0.03370729 0.041587233 0.036928688 0.022605948 -410.02062 0 558500 -410.02062 -410.02062 0.021166987 0.021868575 0.0074196064 0.034212781 -410.02062 0 558600 -410.02062 -410.02062 -0.00020025597 -0.0011259278 -0.00090845858 0.0014336184 -410.02062 0 558618 -410.02062 -410.02062 -0.0001383361 -0.0022185316 -0.0015499473 0.0033534707 -410.02062 0 Loop time of 0.350084 on 1 procs for 417 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.02060038 -410.0206152 -410.0206152 Force two-norm initial, final = 0.0573167 3.70564e-06 Force max component initial, final = 0.0519471 2.87177e-06 Final line search alpha, max atom move = 1 2.87177e-06 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29886 | 0.29886 | 0.29886 | 0.0 | 85.37 Neigh | 0.004528 | 0.004528 | 0.004528 | 0.0 | 1.29 Comm | 0.010734 | 0.010734 | 0.010734 | 0.0 | 3.07 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.03 Modify | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.12 Other | | 0.03545 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 558618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558618 -410.03251 -410.03251 -38.411581 12.842224 -32.17277 -95.904195 -410.03251 0 558700 -410.03263 -410.03263 3.3258111 6.1973135 2.7879191 0.99220059 -410.03263 0 558800 -410.03263 -410.03263 0.076731581 0.42945418 1.0422956 -1.241555 -410.03263 0 558900 -410.03263 -410.03263 0.022126623 -0.039203468 0.04051035 0.065072986 -410.03263 0 559000 -410.03263 -410.03263 -0.00026148268 -0.0048003534 -0.0031184097 0.0071343151 -410.03263 0 559100 -410.03263 -410.03263 -7.4713374e-08 -3.5046424e-06 1.393457e-06 1.8870453e-06 -410.03263 0 559198 -410.03263 -410.03263 1.9742898e-09 1.59575e-09 -2.9019029e-09 7.2290224e-09 -410.03263 0 Loop time of 0.494195 on 1 procs for 580 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.032514885 -410.032633486 -410.032633486 Force two-norm initial, final = 0.100721 9.52325e-12 Force max component initial, final = 0.0821303 6.19077e-12 Final line search alpha, max atom move = 1 6.19077e-12 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42021 | 0.42021 | 0.42021 | 0.0 | 85.03 Neigh | 0.0077224 | 0.0077224 | 0.0077224 | 0.0 | 1.56 Comm | 0.015368 | 0.015368 | 0.015368 | 0.0 | 3.11 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 0.12 Other | | 0.05021 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 559198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559198 -410.05568 -410.05568 -103.7795 5.7827279 -64.864155 -252.25708 -410.05568 0 559200 -410.05571 -410.05571 -32.824381 -80.805438 -59.91795 42.250244 -410.05571 0 559300 -410.05613 -410.05613 -0.67468719 -0.93770939 -1.9315041 0.84515191 -410.05613 0 559400 -410.05613 -410.05613 -0.15041458 -0.043751956 -0.20051266 -0.20697913 -410.05613 0 559500 -410.05613 -410.05613 -0.011721264 -0.011427757 -0.010654374 -0.013081659 -410.05613 0 559600 -410.05613 -410.05613 -0.000418519 -0.00040622603 -0.00043377843 -0.00041555253 -410.05613 0 559700 -410.05613 -410.05613 -8.7885283e-08 -1.5158987e-08 -6.8853085e-08 -1.7964378e-07 -410.05613 0 559779 -410.05613 -410.05613 -9.7460248e-09 8.5363529e-11 -1.9153529e-08 -1.0169909e-08 -410.05613 0 Loop time of 0.526892 on 1 procs for 581 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.055682342 -410.056132116 -410.056132116 Force two-norm initial, final = 0.241112 1.91392e-11 Force max component initial, final = 0.21602 1.64007e-11 Final line search alpha, max atom move = 1 1.64007e-11 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43822 | 0.43822 | 0.43822 | 0.0 | 83.17 Neigh | 0.017475 | 0.017475 | 0.017475 | 0.0 | 3.32 Comm | 0.017091 | 0.017091 | 0.017091 | 0.0 | 3.24 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 0.11 Other | | 0.05341 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 559779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559779 -410.08948 -410.08948 -150.25521 36.866018 -93.642557 -393.98908 -410.08948 0 559800 -410.09032 -410.09032 -51.915294 -38.060344 -101.84128 -15.844258 -410.09032 0 559900 -410.09041 -410.09041 -2.3836996 -3.7523952 -3.3624744 -0.036229336 -410.09041 0 560000 -410.09041 -410.09041 0.32995602 -2.1637394 2.8903332 0.26327424 -410.09041 0 560100 -410.09041 -410.09041 -0.16877865 0.95318394 -1.0237944 -0.43572551 -410.09041 0 560200 -410.09041 -410.09041 -0.01336 0.10735172 -0.095941231 -0.05149049 -410.09041 0 560300 -410.09041 -410.09041 -0.00028575371 0.0016720966 -0.00075049511 -0.0017788627 -410.09041 0 560400 -410.09041 -410.09041 -0.00020990779 -0.00022497114 -0.00055096738 0.00014621516 -410.09041 0 560500 -410.09041 -410.09041 6.1451049e-08 6.3148508e-07 -5.4765471e-07 1.0052277e-07 -410.09041 0 560600 -410.09041 -410.09041 -1.5668964e-08 -1.314041e-08 -1.7552536e-08 -1.6313945e-08 -410.09041 0 560631 -410.09041 -410.09041 5.3314025e-09 9.1016913e-09 3.9777552e-09 2.9147609e-09 -410.09041 0 Loop time of 0.750027 on 1 procs for 852 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.089475889 -410.090410735 -410.090410735 Force two-norm initial, final = 0.37065 9.4413e-12 Force max component initial, final = 0.337361 7.79216e-12 Final line search alpha, max atom move = 1 7.79216e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62268 | 0.62268 | 0.62268 | 0.0 | 83.02 Neigh | 0.027044 | 0.027044 | 0.027044 | 0.0 | 3.61 Comm | 0.024213 | 0.024213 | 0.024213 | 0.0 | 3.23 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00094676 | 0.00094676 | 0.00094676 | 0.0 | 0.13 Other | | 0.07496 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 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 : 560631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560631 -410.13274 -410.13274 -173.76493 104.43439 -117.55483 -508.17434 -410.13274 0 560700 -410.13415 -410.13415 -27.404318 -14.444605 -48.580408 -19.18794 -410.13415 0 560800 -410.13419 -410.13419 -1.9966281 -3.4274713 -0.789662 -1.7727509 -410.13419 0 560900 -410.13419 -410.13419 -1.1373945 -1.4711324 0.11785092 -2.0589021 -410.13419 0 561000 -410.13419 -410.13419 -0.24888783 -0.14968016 -0.33104706 -0.26593628 -410.13419 0 561100 -410.13419 -410.13419 -0.00016348291 0.0037965411 -0.0062897122 0.0020027223 -410.13419 0 561200 -410.13419 -410.13419 -1.472682e-07 5.0180756e-07 -9.4332256e-09 -9.3417893e-07 -410.13419 0 561300 -410.13419 -410.13419 -6.2452406e-08 -1.3190627e-07 5.066777e-08 -1.0611872e-07 -410.13419 0 561400 -410.13419 -410.13419 -7.5623595e-09 -3.5100321e-09 -6.3660207e-09 -1.2811026e-08 -410.13419 0 561437 -410.13419 -410.13419 1.6415006e-09 3.467403e-09 -3.4427529e-09 4.8998515e-09 -410.13419 0 Loop time of 0.731651 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 = -410.13273554 -410.134192107 -410.134192107 Force two-norm initial, final = 0.480941 6.0726e-12 Force max component initial, final = 0.435078 4.19535e-12 Final line search alpha, max atom move = 1 4.19535e-12 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60385 | 0.60385 | 0.60385 | 0.0 | 82.53 Neigh | 0.028155 | 0.028155 | 0.028155 | 0.0 | 3.85 Comm | 0.023898 | 0.023898 | 0.023898 | 0.0 | 3.27 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.03 Modify | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 0.11 Other | | 0.07474 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 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 : 561437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561437 -410.18334 -410.18334 -181.99296 178.13783 -137.37009 -586.74662 -410.18334 0 561500 -410.18519 -410.18519 -12.486486 -45.285976 -2.2665217 10.09304 -410.18519 0 561600 -410.18523 -410.18523 0.74674895 1.2211811 0.22540437 0.79366141 -410.18523 0 561700 -410.18523 -410.18523 0.034778127 -0.15914157 0.1502514 0.11322454 -410.18523 0 561800 -410.18523 -410.18523 0.052238938 -0.166134 -0.12751723 0.45036804 -410.18523 0 561900 -410.18523 -410.18523 -0.015358489 -0.0048560807 -0.022059437 -0.01915995 -410.18523 0 561995 -410.18523 -410.18523 0.0013055438 0.0021727626 0.0041600243 -0.0024161556 -410.18523 0 Loop time of 0.514874 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 = -410.183336098 -410.185229897 -410.185229897 Force two-norm initial, final = 0.565001 4.59933e-06 Force max component initial, final = 0.502271 3.56069e-06 Final line search alpha, max atom move = 1 3.56069e-06 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41924 | 0.41924 | 0.41924 | 0.0 | 81.43 Neigh | 0.025584 | 0.025584 | 0.025584 | 0.0 | 4.97 Comm | 0.01704 | 0.01704 | 0.01704 | 0.0 | 3.31 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.12 Other | | 0.05232 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 561995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561995 -410.23786 -410.23786 -183.08158 229.47708 -154.2672 -624.45461 -410.23786 0 562000 -410.2393 -410.2393 -87.728275 77.138551 183.98501 -524.30839 -410.2393 0 562100 -410.23997 -410.23997 8.7414978 15.516154 5.5467925 5.1615466 -410.23997 0 562200 -410.23998 -410.23998 -2.7045265 -2.8998214 -1.147202 -4.0665562 -410.23998 0 562300 -410.23998 -410.23998 -2.2071645 -4.8028374 -1.9414617 0.12280569 -410.23998 0 562400 -410.23998 -410.23998 -0.971795 -0.75721034 -1.2847458 -0.87342888 -410.23998 0 562500 -410.23998 -410.23998 0.00076190043 0.00058268706 0.00058026798 0.0011227462 -410.23998 0 562600 -410.23998 -410.23998 3.0631947e-06 4.1045129e-06 -2.0948789e-06 7.1799501e-06 -410.23998 0 562700 -410.23998 -410.23998 -6.0722508e-08 -6.2794078e-08 -5.9563134e-08 -5.9810312e-08 -410.23998 0 562800 -410.23998 -410.23998 1.9805061e-09 3.2814361e-09 3.9132094e-09 -1.2531271e-09 -410.23998 0 562813 -410.23998 -410.23998 -2.2940481e-09 1.5644324e-09 2.1587277e-08 -3.0033854e-08 -410.23998 0 Loop time of 0.705545 on 1 procs for 818 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 = -410.237858455 -410.239982027 -410.239982027 Force two-norm initial, final = 0.611629 3.18795e-11 Force max component initial, final = 0.534462 2.57093e-11 Final line search alpha, max atom move = 1 2.57093e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58343 | 0.58343 | 0.58343 | 0.0 | 82.69 Neigh | 0.026782 | 0.026782 | 0.026782 | 0.0 | 3.80 Comm | 0.023076 | 0.023076 | 0.023076 | 0.0 | 3.27 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.00082135 | 0.00082135 | 0.00082135 | 0.0 | 0.12 Other | | 0.07126 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 562813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562813 -410.29141 -410.29141 -173.64868 254.83401 -166.3928 -609.38725 -410.29141 0 562900 -410.2934 -410.2934 -4.5678697 -4.4030534 -1.106689 -8.1938669 -410.2934 0 563000 -410.29342 -410.29342 -0.0088477184 -1.0626131 -2.2390832 3.2751531 -410.29342 0 563100 -410.29342 -410.29342 0.2064657 0.26133471 0.20802986 0.15003252 -410.29342 0 563200 -410.29342 -410.29342 0.00028965573 0.0019215075 0.0013311211 -0.0023836614 -410.29342 0 563291 -410.29342 -410.29342 -6.8812067e-06 -6.1286576e-05 -7.142266e-05 0.00011206562 -410.29342 0 Loop time of 0.442725 on 1 procs for 478 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 = -410.291414511 -410.293420001 -410.293420001 Force two-norm initial, final = 0.607883 1.51389e-07 Force max component initial, final = 0.52148 9.59149e-08 Final line search alpha, max atom move = 1 9.59149e-08 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34872 | 0.34872 | 0.34872 | 0.0 | 78.77 Neigh | 0.034432 | 0.034432 | 0.034432 | 0.0 | 7.78 Comm | 0.015131 | 0.015131 | 0.015131 | 0.0 | 3.42 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00048733 | 0.00048733 | 0.00048733 | 0.0 | 0.11 Other | | 0.04388 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 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 : 563291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563291 -410.33767 -410.33767 -142.08917 262.9438 -167.56554 -521.64578 -410.33767 0 563300 -410.3388 -410.3388 -278.96671 -229.5493 -111.71543 -495.6354 -410.3388 0 563400 -410.33912 -410.33912 0.30201626 1.9860567 -1.5119509 0.43194294 -410.33912 0 563500 -410.33913 -410.33913 0.65145942 1.1490386 1.017531 -0.21219127 -410.33913 0 563600 -410.33913 -410.33913 0.36307984 0.5009663 0.45713063 0.13114259 -410.33913 0 563700 -410.33913 -410.33913 -0.25396764 -0.084076748 -0.40439328 -0.2734329 -410.33913 0 563749 -410.33913 -410.33913 0.0045196744 -0.030764255 -0.020922614 0.065245892 -410.33913 0 Loop time of 0.410428 on 1 procs for 458 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.337666017 -410.339125473 -410.339125473 Force two-norm initial, final = 0.539849 7.29079e-05 Force max component initial, final = 0.446326 5.58337e-05 Final line search alpha, max atom move = 1 5.58337e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33222 | 0.33222 | 0.33222 | 0.0 | 80.94 Neigh | 0.023359 | 0.023359 | 0.023359 | 0.0 | 5.69 Comm | 0.013566 | 0.013566 | 0.013566 | 0.0 | 3.31 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.11 Other | | 0.04073 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 563749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563749 -410.36918 -410.36918 -81.524465 254.68553 -152.16304 -347.09588 -410.36918 0 563800 -410.36981 -410.36981 -8.8653462 -6.3036696 -6.240428 -14.051941 -410.36981 0 563900 -410.36984 -410.36984 -2.5556841 -2.5929566 0.72140246 -5.795498 -410.36984 0 564000 -410.36984 -410.36984 -0.92209882 -0.68125885 -2.2910852 0.2060476 -410.36984 0 564100 -410.36984 -410.36984 -1.0674587 -1.7448863 -0.27787868 -1.1796111 -410.36984 0 564200 -410.36984 -410.36984 -0.27823094 -0.37911118 -0.27321399 -0.18236764 -410.36984 0 564300 -410.36984 -410.36984 -0.0030120697 -0.0079098449 -0.019491481 0.018365117 -410.36984 0 564400 -410.36984 -410.36984 -0.0014419525 0.0057011237 -0.003110721 -0.0069162601 -410.36984 0 564500 -410.36984 -410.36984 -0.00015113053 -0.00014687922 -0.00016307026 -0.00014344211 -410.36984 0 564600 -410.36984 -410.36984 1.0758762e-07 1.0889921e-07 2.2656577e-07 -1.2702126e-08 -410.36984 0 564662 -410.36984 -410.36984 -8.6148147e-10 1.972877e-09 1.7491873e-09 -6.3065086e-09 -410.36984 0 Loop time of 0.795335 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 = -410.369181515 -410.369838197 -410.369838197 Force two-norm initial, final = 0.40207 8.85182e-12 Force max component initial, final = 0.296942 5.3959e-12 Final line search alpha, max atom move = 1 5.3959e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66206 | 0.66206 | 0.66206 | 0.0 | 83.24 Neigh | 0.024496 | 0.024496 | 0.024496 | 0.0 | 3.08 Comm | 0.025759 | 0.025759 | 0.025759 | 0.0 | 3.24 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00095797 | 0.00095797 | 0.00095797 | 0.0 | 0.12 Other | | 0.08188 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 564662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564662 -410.37889 -410.37889 3.3105039 224.53761 -121.71996 -92.886139 -410.37889 0 564700 -410.37897 -410.37897 -9.5058665 -13.940673 -6.2397112 -8.3372148 -410.37897 0 564800 -410.37898 -410.37898 1.1818152 2.9008891 -0.45248815 1.0970445 -410.37898 0 564900 -410.37898 -410.37898 -0.15125723 -1.0655908 -0.12967123 0.74149039 -410.37898 0 565000 -410.37898 -410.37898 0.28006181 0.15606599 0.4314973 0.25262213 -410.37898 0 565100 -410.37898 -410.37898 0.00066376534 -0.019159473 0.0069639607 0.014186808 -410.37898 0 565200 -410.37898 -410.37898 2.0243968e-05 2.8894787e-05 -1.6800864e-05 4.863798e-05 -410.37898 0 565300 -410.37898 -410.37898 2.1938291e-06 -1.8470874e-06 8.1543534e-07 7.6131395e-06 -410.37898 0 565400 -410.37898 -410.37898 1.4303001e-06 2.6450913e-06 6.6729365e-07 9.7851528e-07 -410.37898 0 565449 -410.37898 -410.37898 -3.873561e-10 -1.939045e-10 3.6880546e-09 -4.6562184e-09 -410.37898 0 Loop time of 0.686244 on 1 procs for 787 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.378885825 -410.37897748 -410.37897748 Force two-norm initial, final = 0.234518 7.76232e-12 Force max component initial, final = 0.192079 3.98338e-12 Final line search alpha, max atom move = 1 3.98338e-12 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58025 | 0.58025 | 0.58025 | 0.0 | 84.55 Neigh | 0.01072 | 0.01072 | 0.01072 | 0.0 | 1.56 Comm | 0.022125 | 0.022125 | 0.022125 | 0.0 | 3.22 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.03 Modify | 0.00081348 | 0.00081348 | 0.00081348 | 0.0 | 0.12 Other | | 0.07215 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 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 : 565449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565449 -410.36246 -410.36246 98.755091 169.0381 -83.170346 210.39752 -410.36246 0 565500 -410.36276 -410.36276 0.34270452 -0.22996816 -0.44330083 1.7013825 -410.36276 0 565600 -410.36277 -410.36277 -0.13824245 -0.42237072 1.3778516 -1.3702082 -410.36277 0 565695 -410.36277 -410.36277 0.0010798043 0.0021441651 0.00056155555 0.00053369218 -410.36277 0 Loop time of 0.216129 on 1 procs for 246 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.362464457 -410.362767727 -410.362767727 Force two-norm initial, final = 0.25189 9.56648e-06 Force max component initial, final = 0.179983 1.8342e-06 Final line search alpha, max atom move = 1 1.8342e-06 Iterations, force evaluations = 246 492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17166 | 0.17166 | 0.17166 | 0.0 | 79.43 Neigh | 0.015915 | 0.015915 | 0.015915 | 0.0 | 7.36 Comm | 0.0073326 | 0.0073326 | 0.0073326 | 0.0 | 3.39 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.02 Modify | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.15 Other | | 0.02085 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 565695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565695 -410.32025 -410.32025 187.2602 91.761223 -45.5037 515.52309 -410.32025 0 565700 -410.32127 -410.32127 -156.66198 -179.69158 -96.458732 -193.83562 -410.32127 0 565800 -410.32167 -410.32167 0.21442336 5.4727324 -1.4150344 -3.4144279 -410.32167 0 565900 -410.32167 -410.32167 1.4343756 0.45072637 1.2435245 2.608876 -410.32167 0 566000 -410.32167 -410.32167 -0.041521306 -0.16002633 0.12659029 -0.091127877 -410.32167 0 566100 -410.32167 -410.32167 0.032088853 0.056075529 0.1485822 -0.10839116 -410.32167 0 566200 -410.32167 -410.32167 -0.0026462731 -0.0023603818 -0.0028331902 -0.0027452472 -410.32167 0 566281 -410.32167 -410.32167 -1.1194703e-05 -3.7976511e-05 4.2191688e-05 -3.7799285e-05 -410.32167 0 Loop time of 0.500839 on 1 procs for 586 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.32024681 -410.321668135 -410.321668135 Force two-norm initial, final = 0.475989 6.61478e-08 Force max component initial, final = 0.441034 3.61026e-08 Final line search alpha, max atom move = 1 3.61026e-08 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41142 | 0.41142 | 0.41142 | 0.0 | 82.15 Neigh | 0.022471 | 0.022471 | 0.022471 | 0.0 | 4.49 Comm | 0.016475 | 0.016475 | 0.016475 | 0.0 | 3.29 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00057483 | 0.00057483 | 0.00057483 | 0.0 | 0.11 Other | | 0.04977 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 566281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566281 -410.25702 -410.25702 252.03728 0.81195436 -16.630745 771.93062 -410.25702 0 566300 -410.25978 -410.25978 24.304949 29.539429 19.42037 23.955049 -410.25978 0 566400 -410.26001 -410.26001 0.23345294 12.610327 -7.3258197 -4.584148 -410.26001 0 566500 -410.26001 -410.26001 -1.3186921 -0.44799036 -1.4838107 -2.0242752 -410.26001 0 566600 -410.26001 -410.26001 -0.51589179 -0.11962814 -0.80758548 -0.62046175 -410.26001 0 566700 -410.26001 -410.26001 0.038907646 0.052862306 0.021397924 0.042462709 -410.26001 0 566800 -410.26001 -410.26001 -0.00054516203 -0.0052812474 0.0015241988 0.0021215625 -410.26001 0 566900 -410.26001 -410.26001 -0.00010977884 -4.9980508e-05 -0.00034498042 6.5624419e-05 -410.26001 0 567000 -410.26001 -410.26001 1.8594253e-06 5.4543062e-05 -5.2983637e-06 -4.3666423e-05 -410.26001 0 567083 -410.26001 -410.26001 1.9096775e-08 1.8254658e-08 2.3279704e-08 1.5755964e-08 -410.26001 0 Loop time of 0.724176 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 = -410.25701996 -410.260011233 -410.260011233 Force two-norm initial, final = 0.699217 3.64758e-11 Force max component initial, final = 0.660487 1.99231e-11 Final line search alpha, max atom move = 1 1.99231e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59963 | 0.59963 | 0.59963 | 0.0 | 82.80 Neigh | 0.025009 | 0.025009 | 0.025009 | 0.0 | 3.45 Comm | 0.024033 | 0.024033 | 0.024033 | 0.0 | 3.32 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.00089455 | 0.00089455 | 0.00089455 | 0.0 | 0.12 Other | | 0.07444 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 567083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567083 -410.17976 -410.17976 283.42462 -94.521318 -1.131517 945.92671 -410.17976 0 567100 -410.1836 -410.1836 -83.690882 8.2386871 -129.18899 -130.12234 -410.1836 0 567200 -410.18409 -410.18409 -0.1168473 4.791826 -15.710561 10.568193 -410.18409 0 567300 -410.1841 -410.1841 0.16602982 0.29507866 0.3642715 -0.16126072 -410.1841 0 567400 -410.1841 -410.1841 0.11752126 0.0013446147 0.17813744 0.17308171 -410.1841 0 567500 -410.1841 -410.1841 0.0056371512 0.010620334 -0.052297 0.05858812 -410.1841 0 567600 -410.1841 -410.1841 0.0030100889 0.0029011243 0.0027155919 0.0034135503 -410.1841 0 567700 -410.1841 -410.1841 7.1524594e-06 6.1553104e-06 5.0104564e-06 1.0291612e-05 -410.1841 0 567800 -410.1841 -410.1841 1.6932487e-06 -1.5762501e-06 -1.2866985e-06 7.9426946e-06 -410.1841 0 567874 -410.1841 -410.1841 -2.0423889e-10 -1.4205418e-08 5.0792455e-09 8.5134559e-09 -410.1841 0 Loop time of 0.688425 on 1 procs for 791 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 = -410.179764739 -410.184096456 -410.184096456 Force two-norm initial, final = 0.860114 1.88888e-11 Force max component initial, final = 0.809519 1.2162e-11 Final line search alpha, max atom move = 1 1.2162e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57231 | 0.57231 | 0.57231 | 0.0 | 83.13 Neigh | 0.022352 | 0.022352 | 0.022352 | 0.0 | 3.25 Comm | 0.022695 | 0.022695 | 0.022695 | 0.0 | 3.30 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.02 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.12 Other | | 0.07012 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 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 : 567874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567874 -410.09526 -410.09526 289.29732 -176.31074 4.3804126 1039.8223 -410.09526 0 567900 -410.09998 -410.09998 20.509802 12.6853 9.7977185 39.046387 -410.09998 0 568000 -410.10033 -410.10033 -0.096982501 -0.28871 -0.86783109 0.86559359 -410.10033 0 568100 -410.10033 -410.10033 -1.7940047 -2.76954 -1.4744359 -1.1380382 -410.10033 0 568200 -410.10033 -410.10033 -0.37295875 -0.49133456 0.10716207 -0.73470377 -410.10033 0 568300 -410.10033 -410.10033 -0.021436309 -0.024504325 0.0051071957 -0.044911798 -410.10033 0 568400 -410.10033 -410.10033 -0.00030900386 -0.0021654205 0.00078143046 0.00045697844 -410.10033 0 568500 -410.10033 -410.10033 -5.9653404e-06 4.8616916e-06 -1.63633e-05 -6.3944124e-06 -410.10033 0 568600 -410.10033 -410.10033 -4.2078942e-08 3.6994282e-07 4.0630957e-07 -9.0248922e-07 -410.10033 0 568670 -410.10033 -410.10033 -3.4259081e-08 -5.6556285e-08 -6.0921808e-08 1.4700849e-08 -410.10033 0 Loop time of 0.688313 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 = -410.095257744 -410.100334311 -410.100334311 Force two-norm initial, final = 0.952868 9.18437e-11 Force max component initial, final = 0.890068 5.21582e-11 Final line search alpha, max atom move = 1 5.21582e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56508 | 0.56508 | 0.56508 | 0.0 | 82.10 Neigh | 0.030579 | 0.030579 | 0.030579 | 0.0 | 4.44 Comm | 0.022858 | 0.022858 | 0.022858 | 0.0 | 3.32 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00079346 | 0.00079346 | 0.00079346 | 0.0 | 0.12 Other | | 0.06885 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 568670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568670 -410.00935 -410.00935 289.71066 -218.56322 10.417158 1077.278 -410.00935 0 568700 -410.01427 -410.01427 0.76218396 -30.33638 9.5546528 23.068279 -410.01427 0 568800 -410.0146 -410.0146 -4.1131039 -4.4417585 2.3975582 -10.295111 -410.0146 0 568900 -410.01461 -410.01461 -0.25174198 -0.56240521 -0.52669105 0.33387032 -410.01461 0 569000 -410.01461 -410.01461 0.035425213 0.0927315 -0.24595179 0.25949593 -410.01461 0 569100 -410.01461 -410.01461 -0.012583759 0.092201068 -0.086563582 -0.043388765 -410.01461 0 569200 -410.01461 -410.01461 0.010294441 0.0036881125 0.015077652 0.012117558 -410.01461 0 569300 -410.01461 -410.01461 -0.0010470158 -0.00088949366 -0.0012774073 -0.00097414654 -410.01461 0 569400 -410.01461 -410.01461 -6.0752676e-07 2.6261079e-06 -1.5978597e-06 -2.8508284e-06 -410.01461 0 569454 -410.01461 -410.01461 6.1327817e-09 3.3171518e-08 9.5409381e-09 -2.4314111e-08 -410.01461 0 Loop time of 0.69654 on 1 procs for 784 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.009349073 -410.014605426 -410.014605426 Force two-norm initial, final = 0.991062 3.73614e-11 Force max component initial, final = 0.922338 2.84143e-11 Final line search alpha, max atom move = 1 2.84143e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56928 | 0.56928 | 0.56928 | 0.0 | 81.73 Neigh | 0.033868 | 0.033868 | 0.033868 | 0.0 | 4.86 Comm | 0.022824 | 0.022824 | 0.022824 | 0.0 | 3.28 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00081301 | 0.00081301 | 0.00081301 | 0.0 | 0.12 Other | | 0.06959 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 569454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569454 -409.98275 -409.98275 130.0414 46.971655 -88.228842 431.38137 -409.98275 0 569500 -409.98345 -409.98345 -1.8033497 4.0003451 10.203737 -19.614131 -409.98345 0 569600 -409.98348 -409.98348 1.4232713 0.23104115 2.4281798 1.610593 -409.98348 0 569700 -409.98349 -409.98349 1.0622168 0.44026399 2.1744592 0.57192724 -409.98349 0 569800 -409.98349 -409.98349 0.90142176 1.718984 0.25912914 0.72615211 -409.98349 0 569900 -409.98349 -409.98349 -0.03137913 -0.081246441 0.13711971 -0.15001066 -409.98349 0 570000 -409.98349 -409.98349 0.071148758 0.034232861 0.15093422 0.028279193 -409.98349 0 570100 -409.98349 -409.98349 -0.028568698 -0.03629487 -0.010977475 -0.038433751 -409.98349 0 570200 -409.98349 -409.98349 0.00014215802 0.00051254697 0.00045036426 -0.00053643718 -409.98349 0 570300 -409.98349 -409.98349 -3.5868579e-08 1.3576379e-07 -1.7358926e-07 -6.9780273e-08 -409.98349 0 570400 -409.98349 -409.98349 -2.500776e-08 -3.3686001e-08 -2.5946495e-08 -1.5390784e-08 -409.98349 0 570445 -409.98349 -409.98349 1.09242e-09 -3.2353321e-10 -7.8078152e-10 4.3815748e-09 -409.98349 0 Loop time of 0.886843 on 1 procs for 991 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.982750957 -409.983486982 -409.983486982 Force two-norm initial, final = 0.394447 4.95573e-12 Force max component initial, final = 0.369425 3.75201e-12 Final line search alpha, max atom move = 1 3.75201e-12 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73285 | 0.73285 | 0.73285 | 0.0 | 82.64 Neigh | 0.033222 | 0.033222 | 0.033222 | 0.0 | 3.75 Comm | 0.02888 | 0.02888 | 0.02888 | 0.0 | 3.26 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.02 Modify | 0.001018 | 0.001018 | 0.001018 | 0.0 | 0.11 Other | | 0.09066 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 570445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570445 -409.89426 -409.89426 311.22586 -196.45893 16.023635 1114.1129 -409.89426 0 570500 -409.89947 -409.89947 -5.5312516 7.5145188 -12.285955 -11.822319 -409.89947 0 570600 -409.89958 -409.89958 0.094792884 -0.012340504 -0.064856444 0.3615756 -409.89958 0 570700 -409.89958 -409.89958 -0.28297416 -0.21391836 -0.18067732 -0.45432679 -409.89958 0 570800 -409.89958 -409.89958 -0.40418997 -0.37463354 -0.40373817 -0.43419822 -409.89958 0 570900 -409.89958 -409.89958 0.0077281628 0.006309061 0.0068845898 0.0099908375 -409.89958 0 571000 -409.89958 -409.89958 2.1487108e-05 -0.00017981907 0.00018517234 5.9108061e-05 -409.89958 0 571100 -409.89958 -409.89958 3.1259996e-07 5.6565865e-07 3.4254554e-07 2.9595696e-08 -409.89958 0 571200 -409.89958 -409.89958 -1.1670914e-08 4.1768096e-09 -6.0359398e-08 2.1169846e-08 -409.89958 0 571223 -409.89958 -409.89958 6.6014818e-09 -2.3500221e-09 1.0577712e-08 1.1576755e-08 -409.89958 0 Loop time of 0.687333 on 1 procs for 778 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.894255332 -409.899579489 -409.899579489 Force two-norm initial, final = 1.01728 1.66103e-11 Force max component initial, final = 0.954204 9.91336e-12 Final line search alpha, max atom move = 1 9.91336e-12 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56731 | 0.56731 | 0.56731 | 0.0 | 82.54 Neigh | 0.026966 | 0.026966 | 0.026966 | 0.0 | 3.92 Comm | 0.022878 | 0.022878 | 0.022878 | 0.0 | 3.33 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.12 Other | | 0.0692 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 62 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 : 571223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571223 -409.81999 -409.81999 304.06934 -160.66187 26.460903 1046.409 -409.81999 0 571300 -409.82447 -409.82447 -21.840573 -23.250474 -26.791479 -15.479766 -409.82447 0 571400 -409.82453 -409.82453 0.40671474 -0.99333712 0.92036575 1.2931156 -409.82453 0 571500 -409.82453 -409.82453 0.00095754432 0.0152622 0.021410284 -0.033799851 -409.82453 0 571600 -409.82453 -409.82453 -0.000785712 -0.0012801043 -0.00027358495 -0.00080344678 -409.82453 0 571700 -409.82453 -409.82453 -2.3764269e-08 -2.0092981e-08 -3.5576004e-08 -1.5623821e-08 -409.82453 0 571755 -409.82453 -409.82453 7.3219903e-09 7.9579386e-09 7.2331485e-09 6.7748839e-09 -409.82453 0 Loop time of 0.467979 on 1 procs for 532 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.819987829 -409.824530615 -409.824530615 Force two-norm initial, final = 0.950208 1.40636e-11 Force max component initial, final = 0.896459 6.82056e-12 Final line search alpha, max atom move = 1 6.82056e-12 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38062 | 0.38062 | 0.38062 | 0.0 | 81.33 Neigh | 0.0246 | 0.0246 | 0.0246 | 0.0 | 5.26 Comm | 0.015956 | 0.015956 | 0.015956 | 0.0 | 3.41 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00051928 | 0.00051928 | 0.00051928 | 0.0 | 0.11 Other | | 0.0462 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 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 : 571755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571755 -409.75736 -409.75736 279.35855 -118.38875 27.043674 929.42072 -409.75736 0 571800 -409.76076 -409.76076 -19.078643 -24.565083 -14.253025 -18.417821 -409.76076 0 571900 -409.76087 -409.76087 4.4011065 6.97422 1.9843265 4.2447731 -409.76087 0 572000 -409.76087 -409.76087 -0.96016931 1.0526297 -1.4852413 -2.4478963 -409.76087 0 572100 -409.76087 -409.76087 -0.42829587 0.78609781 -0.77875592 -1.2922295 -409.76087 0 572200 -409.76087 -409.76087 0.26570714 0.46753535 -1.0979973 1.4275834 -409.76087 0 572300 -409.76087 -409.76087 0.0040350305 0.0071908256 0.022850375 -0.017936109 -409.76087 0 572400 -409.76087 -409.76087 -0.0027651552 -0.0060587289 0.0068833655 -0.0091201021 -409.76087 0 572500 -409.76087 -409.76087 1.6183234e-05 4.8006148e-06 1.9661953e-05 2.4087133e-05 -409.76087 0 572581 -409.76087 -409.76087 3.9509847e-09 2.8293056e-08 -7.8497035e-09 -8.5903982e-09 -409.76087 0 Loop time of 0.700885 on 1 procs for 826 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 = -409.757364353 -409.760870524 -409.760870524 Force two-norm initial, final = 0.839847 2.95463e-11 Force max component initial, final = 0.796452 2.42544e-11 Final line search alpha, max atom move = 1 2.42544e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58167 | 0.58167 | 0.58167 | 0.0 | 82.99 Neigh | 0.024914 | 0.024914 | 0.024914 | 0.0 | 3.55 Comm | 0.022776 | 0.022776 | 0.022776 | 0.0 | 3.25 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00081325 | 0.00081325 | 0.00081325 | 0.0 | 0.12 Other | | 0.07054 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 572581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572581 -409.70686 -409.70686 233.35093 -88.087083 14.21526 773.92461 -409.70686 0 572600 -409.70901 -409.70901 116.49614 -48.631817 154.93727 243.18298 -409.70901 0 572700 -409.70927 -409.70927 -2.5126099 0.74617775 -5.947256 -2.3367513 -409.70927 0 572800 -409.70927 -409.70927 0.39569971 2.6759893 0.13032228 -1.6192124 -409.70927 0 572900 -409.70927 -409.70927 0.80032822 0.32952795 -0.45007404 2.5215308 -409.70927 0 573000 -409.70927 -409.70927 -0.05963527 -0.12476987 -0.04075503 -0.013380907 -409.70927 0 573072 -409.70927 -409.70927 -0.026953326 -0.039526244 -0.032278096 -0.0090556368 -409.70927 0 Loop time of 0.433881 on 1 procs for 491 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.706864641 -409.709267086 -409.709267086 Force two-norm initial, final = 0.697392 5.29549e-05 Force max component initial, final = 0.663371 3.38902e-05 Final line search alpha, max atom move = 1 3.38902e-05 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35715 | 0.35715 | 0.35715 | 0.0 | 82.32 Neigh | 0.018978 | 0.018978 | 0.018978 | 0.0 | 4.37 Comm | 0.014194 | 0.014194 | 0.014194 | 0.0 | 3.27 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.02 Modify | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.12 Other | | 0.04292 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 573072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573072 -409.66787 -409.66787 179.34481 -62.690318 -1.2448482 601.96961 -409.66787 0 573100 -409.66923 -409.66923 31.924639 -48.295342 81.115791 62.953469 -409.66923 0 573200 -409.66931 -409.66931 -0.66903704 0.99733087 -1.2873586 -1.7170834 -409.66931 0 573300 -409.66931 -409.66931 -0.43659619 0.0032573684 -0.97803949 -0.33500643 -409.66931 0 573400 -409.66931 -409.66931 -0.25423665 -0.52760875 0.10823419 -0.34333541 -409.66931 0 573500 -409.66931 -409.66931 -0.0056536776 -0.15279274 0.11404542 0.021786285 -409.66931 0 573600 -409.66931 -409.66931 0.017845765 0.0089650513 0.0074816512 0.037090591 -409.66931 0 573700 -409.66931 -409.66931 7.5486693e-05 0.00050716405 -0.0015657563 0.0012850523 -409.66931 0 573800 -409.66931 -409.66931 0.0046614837 0.0053145051 0.0041122597 0.0045576863 -409.66931 0 573900 -409.66931 -409.66931 -2.3073264e-08 1.0692501e-07 -1.4161223e-07 -3.4532573e-08 -409.66931 0 573982 -409.66931 -409.66931 1.8668869e-08 -8.6571496e-09 4.807661e-08 1.6587147e-08 -409.66931 0 Loop time of 0.807042 on 1 procs for 910 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.667869907 -409.669313126 -409.669313126 Force two-norm initial, final = 0.541379 4.43674e-11 Force max component initial, final = 0.516091 4.12253e-11 Final line search alpha, max atom move = 1 4.12253e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67867 | 0.67867 | 0.67867 | 0.0 | 84.09 Neigh | 0.018504 | 0.018504 | 0.018504 | 0.0 | 2.29 Comm | 0.025674 | 0.025674 | 0.025674 | 0.0 | 3.18 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.00094867 | 0.00094867 | 0.00094867 | 0.0 | 0.12 Other | | 0.08305 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 573982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573982 -409.64015 -409.64015 127.99193 -34.142718 -8.6203419 426.73885 -409.64015 0 574000 -409.64081 -409.64081 23.258816 51.765748 -16.738564 34.749263 -409.64081 0 574100 -409.64087 -409.64087 3.6042367 5.3972204 -1.9357546 7.3512443 -409.64087 0 574200 -409.64087 -409.64087 1.04892 -0.12219301 2.1315815 1.1373714 -409.64087 0 574300 -409.64087 -409.64087 0.61865129 1.8898872 -1.094464 1.0605307 -409.64087 0 574400 -409.64087 -409.64087 0.090291591 -0.0080804188 0.091348725 0.18760647 -409.64087 0 574500 -409.64087 -409.64087 0.10308173 0.047129021 0.10119262 0.16092354 -409.64087 0 574600 -409.64087 -409.64087 0.12344686 0.15881348 -0.040789842 0.25231694 -409.64087 0 574700 -409.64087 -409.64087 -0.0017779805 0.012635184 -0.019870899 0.001901773 -409.64087 0 574800 -409.64087 -409.64087 -5.1504677e-06 -1.9415521e-05 -1.2544503e-05 1.6508621e-05 -409.64087 0 574900 -409.64087 -409.64087 3.6848606e-07 2.2407722e-07 3.4487857e-07 5.365024e-07 -409.64087 0 575000 -409.64087 -409.64087 -1.0115369e-07 -6.8897191e-08 -8.1314923e-08 -1.5324895e-07 -409.64087 0 575053 -409.64087 -409.64087 9.7148111e-09 1.6207367e-08 1.0597773e-08 2.3392928e-09 -409.64087 0 Loop time of 0.877284 on 1 procs for 1071 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.640149168 -409.640869899 -409.640869899 Force two-norm initial, final = 0.382728 1.67911e-11 Force max component initial, final = 0.36592 1.38995e-11 Final line search alpha, max atom move = 1 1.38995e-11 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74186 | 0.74186 | 0.74186 | 0.0 | 84.56 Neigh | 0.017422 | 0.017422 | 0.017422 | 0.0 | 1.99 Comm | 0.028012 | 0.028012 | 0.028012 | 0.0 | 3.19 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.03 Modify | 0.0010309 | 0.0010309 | 0.0010309 | 0.0 | 0.12 Other | | 0.08873 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 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 : 575053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575053 -409.62441 -409.62441 77.483825 -9.3584085 -8.6376084 250.44749 -409.62441 0 575100 -409.62464 -409.62464 0.34530524 -0.76180391 1.4847779 0.31294169 -409.62464 0 575200 -409.62465 -409.62465 -0.099318172 0.42172044 -1.2446635 0.52498853 -409.62465 0 575300 -409.62465 -409.62465 0.078180443 0.19010241 -0.041806017 0.086244939 -409.62465 0 575400 -409.62465 -409.62465 0.0033402972 -0.010161447 0.0052633542 0.014918984 -409.62465 0 575500 -409.62465 -409.62465 2.7259278e-05 3.4025848e-05 1.6011592e-05 3.1740395e-05 -409.62465 0 575584 -409.62465 -409.62465 -4.9617673e-09 -1.3951728e-09 -9.5084825e-09 -3.9816466e-09 -409.62465 0 Loop time of 0.478687 on 1 procs for 531 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 = -409.624406204 -409.624651778 -409.624651778 Force two-norm initial, final = 0.223827 1.78755e-11 Force max component initial, final = 0.21478 8.15504e-12 Final line search alpha, max atom move = 1 8.15504e-12 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39904 | 0.39904 | 0.39904 | 0.0 | 83.36 Neigh | 0.015631 | 0.015631 | 0.015631 | 0.0 | 3.27 Comm | 0.015243 | 0.015243 | 0.015243 | 0.0 | 3.18 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.11 Other | | 0.04817 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 575584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575584 -409.6216 -409.6216 27.422143 12.955788 -5.7326291 75.043271 -409.6216 0 575600 -409.62163 -409.62163 3.20741 1.8585059 5.2217394 2.5419847 -409.62163 0 575700 -409.62163 -409.62163 1.2824139 -0.11147875 1.2580385 2.7006821 -409.62163 0 575800 -409.62163 -409.62163 0.47296088 0.28917745 0.30851757 0.82118762 -409.62163 0 575900 -409.62163 -409.62163 0.056076495 0.091050942 0.027569365 0.049609179 -409.62163 0 576000 -409.62163 -409.62163 -0.0059573059 -0.006857092 -0.0071111528 -0.003903673 -409.62163 0 576100 -409.62163 -409.62163 -3.3102308e-06 -0.00010607331 9.1600076e-05 4.5425392e-06 -409.62163 0 576200 -409.62163 -409.62163 3.0985161e-07 1.6821349e-08 4.2347842e-07 4.8925504e-07 -409.62163 0 576300 -409.62163 -409.62163 -5.2216405e-09 -1.2471872e-08 9.5851066e-09 -1.2778156e-08 -409.62163 0 576319 -409.62163 -409.62163 -8.0724522e-09 -1.0382557e-08 -4.0855825e-09 -9.7492171e-09 -409.62163 0 Loop time of 0.622397 on 1 procs for 735 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 = -409.62160461 -409.621630315 -409.621630315 Force two-norm initial, final = 0.0682504 1.38107e-11 Force max component initial, final = 0.0643605 8.9047e-12 Final line search alpha, max atom move = 1 8.9047e-12 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5332 | 0.5332 | 0.5332 | 0.0 | 85.67 Neigh | 0.0042827 | 0.0042827 | 0.0042827 | 0.0 | 0.69 Comm | 0.019313 | 0.019313 | 0.019313 | 0.0 | 3.10 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 0.12 Other | | 0.06471 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 576319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576319 -409.63183 -409.63183 -22.604522 32.182246 -1.9881764 -98.007635 -409.63183 0 576400 -409.6319 -409.6319 0.49881298 -1.8469322 4.8423678 -1.4989967 -409.6319 0 576500 -409.6319 -409.6319 0.63741306 -0.85897254 0.23330043 2.5379113 -409.6319 0 576600 -409.6319 -409.6319 -0.20648519 -0.47885693 0.84146561 -0.98206425 -409.6319 0 576671 -409.6319 -409.6319 -0.0095017184 -0.020216258 0.031136043 -0.03942494 -409.6319 0 Loop time of 0.307323 on 1 procs for 352 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.63183347 -409.63189698 -409.63189698 Force two-norm initial, final = 0.0947295 8.50933e-05 Force max component initial, final = 0.0840578 3.38139e-05 Final line search alpha, max atom move = 1 3.38139e-05 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25731 | 0.25731 | 0.25731 | 0.0 | 83.73 Neigh | 0.0089056 | 0.0089056 | 0.0089056 | 0.0 | 2.90 Comm | 0.0097828 | 0.0097828 | 0.0097828 | 0.0 | 3.18 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.02 Modify | 0.00035453 | 0.00035453 | 0.00035453 | 0.0 | 0.12 Other | | 0.03091 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 576671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576671 -409.654 -409.654 -75.005504 44.643021 1.3125458 -270.97208 -409.654 0 576700 -409.65433 -409.65433 -1.9158475 -2.4390927 8.8884695 -12.196919 -409.65433 0 576800 -409.65435 -409.65435 -2.6186108 -4.2638989 0.18548444 -3.7774178 -409.65435 0 576900 -409.65436 -409.65436 0.43084874 0.34868441 0.45455156 0.48931024 -409.65436 0 577000 -409.65436 -409.65436 0.023457039 -0.15678347 -0.07331109 0.30046568 -409.65436 0 577100 -409.65436 -409.65436 -0.014236508 -0.017885297 -0.011364483 -0.013459745 -409.65436 0 577174 -409.65436 -409.65436 -0.00040425657 -0.00021029631 -0.00028889754 -0.00071357584 -409.65436 0 Loop time of 0.462552 on 1 procs for 503 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 = -409.65400257 -409.654356438 -409.654356438 Force two-norm initial, final = 0.247758 7.86403e-07 Force max component initial, final = 0.232398 6.12015e-07 Final line search alpha, max atom move = 1 6.12015e-07 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38221 | 0.38221 | 0.38221 | 0.0 | 82.63 Neigh | 0.017999 | 0.017999 | 0.017999 | 0.0 | 3.89 Comm | 0.014863 | 0.014863 | 0.014863 | 0.0 | 3.21 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.12 Other | | 0.04682 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 577174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577174 -409.6869 -409.6869 -129.24571 59.00126 0.39879761 -447.13719 -409.6869 0 577200 -409.68774 -409.68774 -9.9474682 -25.495881 -5.8520362 1.5055129 -409.68774 0 577300 -409.6878 -409.6878 0.92699803 0.20200754 1.0530027 1.5259839 -409.6878 0 577400 -409.6878 -409.6878 0.11056721 0.31554771 0.38262599 -0.36647208 -409.6878 0 577500 -409.6878 -409.6878 0.018992006 0.055134268 0.13590529 -0.13406354 -409.6878 0 577600 -409.6878 -409.6878 -2.6602264e-05 -0.0017523489 0.0010588931 0.00061364903 -409.6878 0 577700 -409.6878 -409.6878 -1.3852678e-05 0.00021666005 0.00011167093 -0.00036988902 -409.6878 0 577730 -409.6878 -409.6878 9.8864316e-05 -0.00038422532 0.00042812791 0.00025269036 -409.6878 0 Loop time of 0.504414 on 1 procs for 556 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.686901936 -409.687800064 -409.687800064 Force two-norm initial, final = 0.404818 5.40781e-07 Force max component initial, final = 0.383457 3.67108e-07 Final line search alpha, max atom move = 1 3.67108e-07 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4126 | 0.4126 | 0.4126 | 0.0 | 81.80 Neigh | 0.024668 | 0.024668 | 0.024668 | 0.0 | 4.89 Comm | 0.016369 | 0.016369 | 0.016369 | 0.0 | 3.25 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.13 Other | | 0.05002 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 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 : 577730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577730 -409.73036 -409.73036 -189.18329 72.329432 -9.2574078 -630.6219 -409.73036 0 577800 -409.73206 -409.73206 13.700023 3.6633631 23.447297 13.989409 -409.73206 0 577900 -409.73209 -409.73209 -1.9534891 -1.6719757 -1.6558131 -2.5326785 -409.73209 0 578000 -409.73209 -409.73209 -0.58731162 -1.0208854 0.30149614 -1.0425456 -409.73209 0 578100 -409.73209 -409.73209 0.0066235269 -0.12447714 -0.048620318 0.19296804 -409.73209 0 578200 -409.73209 -409.73209 4.071418e-06 -0.00019913568 0.00021860945 -7.2595186e-06 -409.73209 0 578300 -409.73209 -409.73209 7.7585427e-07 1.0930059e-06 4.7038491e-07 7.6417204e-07 -409.73209 0 578400 -409.73209 -409.73209 3.9989449e-09 1.1853888e-08 -7.994164e-09 8.1371112e-09 -409.73209 0 Loop time of 0.57614 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 = -409.730363325 -409.732090425 -409.732090425 Force two-norm initial, final = 0.567852 1.43793e-11 Force max component initial, final = 0.540743 1.01618e-11 Final line search alpha, max atom move = 1 1.01618e-11 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47702 | 0.47702 | 0.47702 | 0.0 | 82.80 Neigh | 0.022738 | 0.022738 | 0.022738 | 0.0 | 3.95 Comm | 0.018733 | 0.018733 | 0.018733 | 0.0 | 3.25 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.11 Other | | 0.05687 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 578400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578400 -409.78539 -409.78539 -252.68914 80.151224 -25.313787 -812.90485 -409.78539 0 578500 -409.78822 -409.78822 -10.649134 -9.5638808 -29.430299 7.0467776 -409.78822 0 578600 -409.78822 -409.78822 -4.0432055 -2.0366201 -7.9817846 -2.1112117 -409.78822 0 578700 -409.78822 -409.78822 -1.673276 -2.7086576 -2.2424671 -0.068703428 -409.78822 0 578800 -409.78822 -409.78822 -1.0175335 -1.575468 -0.34756958 -1.1295629 -409.78822 0 578900 -409.78822 -409.78822 0.10254568 -0.059585902 0.17630342 0.19091951 -409.78822 0 579000 -409.78822 -409.78822 -0.029935322 -0.069839267 -0.045366065 0.025399365 -409.78822 0 579100 -409.78822 -409.78822 -0.054362743 -0.043496884 -0.090926969 -0.028664377 -409.78822 0 579200 -409.78822 -409.78822 -7.3314768e-05 0.00080493183 -0.00087668268 -0.00014819345 -409.78822 0 579256 -409.78822 -409.78822 0.00094009888 0.0010215811 0.0009030398 0.00089567572 -409.78822 0 Loop time of 0.746356 on 1 procs for 856 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.785391406 -409.78822342 -409.78822342 Force two-norm initial, final = 0.7295 1.40029e-06 Force max component initial, final = 0.696918 8.75523e-07 Final line search alpha, max atom move = 1 8.75523e-07 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62289 | 0.62289 | 0.62289 | 0.0 | 83.46 Neigh | 0.023957 | 0.023957 | 0.023957 | 0.0 | 3.21 Comm | 0.023904 | 0.023904 | 0.023904 | 0.0 | 3.20 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 0.11 Other | | 0.0746 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 579256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579256 -409.85299 -409.85299 -300.28762 98.815035 -34.858052 -964.81985 -409.85299 0 579300 -409.85684 -409.85684 -135.04804 -7.1071448 -188.08365 -209.95332 -409.85684 0 579400 -409.85701 -409.85701 3.8504904 7.4209226 3.0203653 1.1101833 -409.85701 0 579500 -409.85701 -409.85701 -0.98535579 -4.4429805 -1.290372 2.7772851 -409.85701 0 579600 -409.85701 -409.85701 0.42287913 1.5868252 -0.37456387 0.056376038 -409.85701 0 579700 -409.85701 -409.85701 0.017520368 0.051344801 0.0094401159 -0.0082238136 -409.85701 0 579752 -409.85701 -409.85701 -0.00080508184 -0.022877799 0.00082570693 0.019636846 -409.85701 0 Loop time of 0.456034 on 1 procs for 496 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.852990891 -409.857007567 -409.857007567 Force two-norm initial, final = 0.865833 2.61936e-05 Force max component initial, final = 0.826955 1.96005e-05 Final line search alpha, max atom move = 1 1.96005e-05 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36179 | 0.36179 | 0.36179 | 0.0 | 79.33 Neigh | 0.035158 | 0.035158 | 0.035158 | 0.0 | 7.71 Comm | 0.015214 | 0.015214 | 0.015214 | 0.0 | 3.34 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.02 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.11 Other | | 0.04328 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 579752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579752 -409.9325 -409.9325 -320.55345 130.68084 -30.82095 -1061.5202 -409.9325 0 579800 -409.93724 -409.93724 -121.4519 -142.55103 -140.28597 -81.518684 -409.93724 0 579900 -409.93749 -409.93749 -1.4924974 -13.162792 0.43655215 8.2487473 -409.93749 0 580000 -409.93749 -409.93749 0.21033708 0.11310532 0.77703612 -0.25913019 -409.93749 0 580100 -409.93749 -409.93749 -0.16034028 0.0033555865 0.40209591 -0.88647234 -409.93749 0 580200 -409.93749 -409.93749 -0.00079969289 -0.0085295948 0.017945697 -0.011815181 -409.93749 0 580234 -409.93749 -409.93749 0.020661486 0.014653463 0.024820719 0.022510277 -409.93749 0 Loop time of 0.457044 on 1 procs for 482 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.932498353 -409.937494608 -409.937494608 Force two-norm initial, final = 0.955555 3.59704e-05 Force max component initial, final = 0.909573 2.12617e-05 Final line search alpha, max atom move = 1 2.12617e-05 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35003 | 0.35003 | 0.35003 | 0.0 | 76.58 Neigh | 0.048968 | 0.048968 | 0.048968 | 0.0 | 10.71 Comm | 0.015732 | 0.015732 | 0.015732 | 0.0 | 3.44 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.11 Other | | 0.04174 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 580234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580234 -410.02102 -410.02102 -322.14396 155.17216 -20.417188 -1101.1868 -410.02102 0 580300 -410.02653 -410.02653 -36.327937 1.4436589 -15.042078 -95.385391 -410.02653 0 580400 -410.02663 -410.02663 0.43702722 0.41844607 0.53292238 0.35971321 -410.02663 0 580500 -410.02664 -410.02664 0.016018961 0.038818191 -0.016756964 0.025995655 -410.02664 0 580600 -410.02664 -410.02664 0.00022341725 0.0026912361 0.0012896357 -0.00331062 -410.02664 0 580700 -410.02664 -410.02664 6.6274367e-06 -3.5698836e-05 3.9112791e-05 1.6468355e-05 -410.02664 0 580800 -410.02664 -410.02664 -1.0116697e-07 -5.6813514e-07 2.7115672e-07 -6.5224912e-09 -410.02664 0 580882 -410.02664 -410.02664 3.5121629e-09 3.1154702e-09 -2.2084552e-09 9.6294736e-09 -410.02664 0 Loop time of 0.581488 on 1 procs for 648 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.021022872 -410.026635091 -410.026635091 Force two-norm initial, final = 0.995441 9.3912e-12 Force max component initial, final = 0.943276 8.25026e-12 Final line search alpha, max atom move = 1 8.25026e-12 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47477 | 0.47477 | 0.47477 | 0.0 | 81.65 Neigh | 0.030453 | 0.030453 | 0.030453 | 0.0 | 5.24 Comm | 0.018933 | 0.018933 | 0.018933 | 0.0 | 3.26 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 0.11 Other | | 0.05657 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 580882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580882 -410.11409 -410.11409 -321.27894 145.35216 -14.936119 -1094.2529 -410.11409 0 580900 -410.11929 -410.11929 -0.42826117 27.370613 -29.325272 0.66987517 -410.11929 0 581000 -410.11991 -410.11991 -3.6023142 -3.374492 -4.5834823 -2.8489684 -410.11991 0 581100 -410.11991 -410.11991 -0.085272867 0.36978138 -1.6214316 0.99583167 -410.11991 0 581200 -410.11991 -410.11991 0.37302326 0.35275429 0.3669221 0.39939338 -410.11991 0 581300 -410.11991 -410.11991 4.3301086e-05 0.00035091063 -0.0024071062 0.0021860988 -410.11991 0 581400 -410.11991 -410.11991 2.1296694e-05 -0.00019179369 0.00022909471 2.658906e-05 -410.11991 0 581500 -410.11991 -410.11991 -1.1014772e-06 -7.6570238e-07 -6.9794126e-07 -1.8407881e-06 -410.11991 0 581600 -410.11991 -410.11991 -2.298948e-09 1.4582414e-09 -7.1023394e-09 -1.2527459e-09 -410.11991 0 581646 -410.11991 -410.11991 -6.7300291e-11 9.584472e-09 -5.3839936e-09 -4.4023793e-09 -410.11991 0 Loop time of 0.700219 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 = -410.114089953 -410.119909255 -410.119909255 Force two-norm initial, final = 0.990774 1.1877e-11 Force max component initial, final = 0.937059 8.20334e-12 Final line search alpha, max atom move = 1 8.20334e-12 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57717 | 0.57717 | 0.57717 | 0.0 | 82.43 Neigh | 0.029741 | 0.029741 | 0.029741 | 0.0 | 4.25 Comm | 0.022538 | 0.022538 | 0.022538 | 0.0 | 3.22 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.000844 | 0.000844 | 0.000844 | 0.0 | 0.12 Other | | 0.06978 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 581646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581646 -410.20628 -410.20628 -320.23313 97.422487 -14.807078 -1043.3148 -410.20628 0 581700 -410.2117 -410.2117 -15.629816 7.7963744 2.3598441 -57.045666 -410.2117 0 581800 -410.21179 -410.21179 -16.157659 -2.0687197 -28.060843 -18.343414 -410.21179 0 581900 -410.21181 -410.21181 0.54883679 0.17695219 -1.5342552 3.0038134 -410.21181 0 582000 -410.21181 -410.21181 -0.66456672 -0.53217883 -0.81096019 -0.65056115 -410.21181 0 582100 -410.21181 -410.21181 -0.0060908809 0.049984924 0.14736234 -0.2156199 -410.21181 0 582200 -410.21181 -410.21181 -0.0033154573 -0.0040906251 -0.0016420888 -0.004213658 -410.21181 0 582300 -410.21181 -410.21181 -2.3745952e-06 -2.788986e-06 -1.4584171e-05 1.0249372e-05 -410.21181 0 582356 -410.21181 -410.21181 1.2136238e-06 1.9193352e-06 5.1987689e-07 1.2016594e-06 -410.21181 0 Loop time of 0.68272 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 = -410.206283029 -410.211811006 -410.211811006 Force two-norm initial, final = 0.943056 2.0725e-09 Force max component initial, final = 0.893184 1.64233e-09 Final line search alpha, max atom move = 1 1.64233e-09 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52853 | 0.52853 | 0.52853 | 0.0 | 77.41 Neigh | 0.066231 | 0.066231 | 0.066231 | 0.0 | 9.70 Comm | 0.023287 | 0.023287 | 0.023287 | 0.0 | 3.41 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.10 Other | | 0.0638 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 144 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 582356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582356 -410.29124 -410.29124 -304.97647 29.718639 -7.5853303 -937.06272 -410.29124 0 582400 -410.29564 -410.29564 2.0019126 78.630629 9.562174 -82.187065 -410.29564 0 582500 -410.29583 -410.29583 -2.5395699 1.937755 -0.5367158 -9.0197489 -410.29583 0 582600 -410.29584 -410.29584 -1.0705384 -0.92769468 -0.55433818 -1.7295823 -410.29584 0 582700 -410.29584 -410.29584 -0.16307308 -0.032570992 -0.40853769 -0.048110553 -410.29584 0 582800 -410.29584 -410.29584 0.057455412 -0.038343068 0.13824798 0.072461324 -410.29584 0 582900 -410.29584 -410.29584 0.022480525 0.040599136 -0.01011937 0.036961811 -410.29584 0 583000 -410.29584 -410.29584 1.7469838e-05 3.5281414e-05 -3.5163298e-06 2.0644431e-05 -410.29584 0 583100 -410.29584 -410.29584 1.1540514e-08 -1.0176349e-06 8.2756633e-07 2.2469008e-07 -410.29584 0 583200 -410.29584 -410.29584 1.0639541e-08 9.8707991e-09 1.5872173e-08 6.1756509e-09 -410.29584 0 583269 -410.29584 -410.29584 3.3571711e-09 9.6104111e-09 2.5494172e-09 -2.0883149e-09 -410.29584 0 Loop time of 0.829587 on 1 procs for 913 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.291239313 -410.29584021 -410.29584021 Force two-norm initial, final = 0.845313 9.69173e-12 Force max component initial, final = 0.802001 8.22162e-12 Final line search alpha, max atom move = 1 8.22162e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66939 | 0.66939 | 0.66939 | 0.0 | 80.69 Neigh | 0.051776 | 0.051776 | 0.051776 | 0.0 | 6.24 Comm | 0.027488 | 0.027488 | 0.027488 | 0.0 | 3.31 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00092649 | 0.00092649 | 0.00092649 | 0.0 | 0.11 Other | | 0.07982 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 114 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 583269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583269 -410.36164 -410.36164 -261.30861 -42.193022 17.751498 -759.48429 -410.36164 0 583300 -410.36446 -410.36446 -31.916948 -0.43107686 -124.87763 29.55786 -410.36446 0 583400 -410.36471 -410.36471 7.1275768 1.1283851 -16.676398 36.930743 -410.36471 0 583500 -410.36472 -410.36472 0.036526319 -0.27909278 0.13584788 0.25282385 -410.36472 0 583600 -410.36472 -410.36472 0.65525239 0.7235786 0.58150819 0.66067037 -410.36472 0 583700 -410.36472 -410.36472 -0.0047767461 -0.0059005295 -0.0045288456 -0.0039008632 -410.36472 0 583800 -410.36472 -410.36472 -2.5928091e-06 -1.2557276e-05 -1.609248e-05 2.0871329e-05 -410.36472 0 583900 -410.36472 -410.36472 3.4767495e-08 2.0638885e-08 4.403231e-08 3.9631289e-08 -410.36472 0 583968 -410.36472 -410.36472 2.8418357e-10 2.2198674e-08 -4.4750527e-09 -1.687107e-08 -410.36472 0 Loop time of 0.642402 on 1 procs for 699 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.361635568 -410.36471881 -410.36471881 Force two-norm initial, final = 0.686657 2.44908e-11 Force max component initial, final = 0.649852 1.89881e-11 Final line search alpha, max atom move = 1 1.89881e-11 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5052 | 0.5052 | 0.5052 | 0.0 | 78.64 Neigh | 0.055102 | 0.055102 | 0.055102 | 0.0 | 8.58 Comm | 0.021749 | 0.021749 | 0.021749 | 0.0 | 3.39 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.03 Modify | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 0.11 Other | | 0.05944 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 Neighbor list builds = 120 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 583968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583968 -410.41026 -410.41026 -185.70462 -112.68865 62.18772 -506.61294 -410.41026 0 584000 -410.4116 -410.4116 0.78263904 3.2027045 11.363984 -12.218772 -410.4116 0 584100 -410.41168 -410.41168 -0.16412366 -2.2868797 0.64810755 1.1464012 -410.41168 0 584200 -410.41168 -410.41168 1.5672036 2.0345177 0.63884857 2.0282444 -410.41168 0 584300 -410.41168 -410.41168 0.47285313 0.84323819 -0.84747741 1.4227986 -410.41168 0 584400 -410.41168 -410.41168 -0.01193873 0.0069418137 0.026709402 -0.069467404 -410.41168 0 584500 -410.41168 -410.41168 -0.043319349 -0.06198683 -0.029170528 -0.03880069 -410.41168 0 584600 -410.41168 -410.41168 0.0013356192 -0.010597062 0.00070616105 0.013897759 -410.41168 0 584700 -410.41168 -410.41168 -0.0008275393 -0.00095659825 -0.00058125907 -0.00094476057 -410.41168 0 584800 -410.41168 -410.41168 5.708242e-08 8.4260992e-08 7.7667586e-08 9.3186822e-09 -410.41168 0 584859 -410.41168 -410.41168 -1.3634441e-09 -1.3377453e-09 -1.3485592e-09 -1.4040278e-09 -410.41168 0 Loop time of 0.774196 on 1 procs for 891 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 = -410.410263917 -410.41167781 -410.41167781 Force two-norm initial, final = 0.471341 3.46156e-12 Force max component initial, final = 0.433391 1.20122e-12 Final line search alpha, max atom move = 1 1.20122e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.645 | 0.645 | 0.645 | 0.0 | 83.31 Neigh | 0.027941 | 0.027941 | 0.027941 | 0.0 | 3.61 Comm | 0.024625 | 0.024625 | 0.024625 | 0.0 | 3.18 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.00091314 | 0.00091314 | 0.00091314 | 0.0 | 0.12 Other | | 0.07553 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 584859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584859 -410.43229 -410.43229 -88.547311 -178.60658 117.45013 -204.48549 -410.43229 0 584900 -410.43255 -410.43255 0.44207043 8.4158729 4.5708295 -11.660491 -410.43255 0 585000 -410.43257 -410.43257 -1.702813 -0.37510189 -0.67103047 -4.0623067 -410.43257 0 585100 -410.43257 -410.43257 -0.044871693 -0.23442281 -0.23718075 0.33698848 -410.43257 0 585200 -410.43257 -410.43257 0.50101976 0.60587945 0.78045233 0.11672749 -410.43257 0 585300 -410.43257 -410.43257 0.039785693 0.032943493 0.055972147 0.03044144 -410.43257 0 585400 -410.43257 -410.43257 8.2906354e-05 -0.0013785665 0.0012125669 0.00041471866 -410.43257 0 585500 -410.43257 -410.43257 3.0556217e-05 9.0410153e-06 4.7168258e-05 3.5459377e-05 -410.43257 0 585600 -410.43257 -410.43257 -1.6115453e-07 1.7538116e-08 -3.9671333e-09 -4.9703456e-07 -410.43257 0 585689 -410.43257 -410.43257 -2.4676908e-08 -7.3448274e-09 -3.5165312e-08 -3.1520584e-08 -410.43257 0 Loop time of 0.745813 on 1 procs for 830 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 = -410.432286746 -410.432572941 -410.432572941 Force two-norm initial, final = 0.261734 4.15388e-11 Force max component initial, final = 0.174905 3.00726e-11 Final line search alpha, max atom move = 1 3.00726e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62391 | 0.62391 | 0.62391 | 0.0 | 83.65 Neigh | 0.022164 | 0.022164 | 0.022164 | 0.0 | 2.97 Comm | 0.023613 | 0.023613 | 0.023613 | 0.0 | 3.17 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00087929 | 0.00087929 | 0.00087929 | 0.0 | 0.12 Other | | 0.07508 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 585689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585689 -410.42733 -410.42733 8.7234559 -236.93438 170.1376 92.96715 -410.42733 0 585700 -410.42742 -410.42742 2.7369284 -4.9373484 -0.25806271 13.406196 -410.42742 0 585800 -410.42743 -410.42743 0.83408895 1.5198352 0.32188351 0.66054813 -410.42743 0 585900 -410.42743 -410.42743 -0.038155926 1.7575573 -1.0983365 -0.77368855 -410.42743 0 586000 -410.42743 -410.42743 -0.070319141 -0.13409633 -0.16022185 0.083360762 -410.42743 0 586100 -410.42743 -410.42743 0.0078373605 0.041627482 -0.001385631 -0.016729769 -410.42743 0 586200 -410.42743 -410.42743 0.010663154 0.014874307 0.0092119491 0.0079032068 -410.42743 0 586294 -410.42743 -410.42743 0.0066133129 0.0025486535 0.012691809 0.0045994763 -410.42743 0 Loop time of 0.556297 on 1 procs for 605 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.427328213 -410.427427977 -410.427427977 Force two-norm initial, final = 0.26395 1.19969e-05 Force max component initial, final = 0.202646 1.08535e-05 Final line search alpha, max atom move = 1 1.08535e-05 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47372 | 0.47372 | 0.47372 | 0.0 | 85.16 Neigh | 0.006752 | 0.006752 | 0.006752 | 0.0 | 1.21 Comm | 0.017224 | 0.017224 | 0.017224 | 0.0 | 3.10 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.12 Other | | 0.05783 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 586294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586294 -410.39955 -410.39955 85.756068 -284.57903 208.54295 333.30429 -410.39955 0 586300 -410.40001 -410.40001 2.7390378 -31.957247 20.013555 20.160805 -410.40001 0 586400 -410.40017 -410.40017 3.0290415 5.2687288 3.9973597 -0.17896382 -410.40017 0 586500 -410.40017 -410.40017 1.6540927 2.8428818 2.7109206 -0.5915244 -410.40017 0 586600 -410.40017 -410.40017 0.77336425 1.0566686 1.136383 0.12704112 -410.40017 0 586700 -410.40017 -410.40017 0.10553595 0.076502059 -0.026182526 0.26628832 -410.40017 0 586800 -410.40017 -410.40017 0.00033327504 0.0017151709 -0.0027554887 0.0020401429 -410.40017 0 586900 -410.40017 -410.40017 4.7563937e-07 1.3198661e-06 -1.3120737e-06 1.4191258e-06 -410.40017 0 586942 -410.40017 -410.40017 6.9871433e-08 1.5736769e-07 3.7613409e-08 1.4633203e-08 -410.40017 0 Loop time of 0.571335 on 1 procs for 648 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.399547384 -410.40016858 -410.40016858 Force two-norm initial, final = 0.426785 1.54222e-10 Force max component initial, final = 0.285072 1.34639e-10 Final line search alpha, max atom move = 1 1.34639e-10 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48233 | 0.48233 | 0.48233 | 0.0 | 84.42 Neigh | 0.012689 | 0.012689 | 0.012689 | 0.0 | 2.22 Comm | 0.018106 | 0.018106 | 0.018106 | 0.0 | 3.17 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.03 Modify | 0.00062752 | 0.00062752 | 0.00062752 | 0.0 | 0.11 Other | | 0.05742 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 586942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586942 -410.35565 -410.35565 135.1779 -315.63995 226.67709 494.49657 -410.35565 0 587000 -410.35693 -410.35693 -12.468629 -1.8758046 -14.942066 -20.588018 -410.35693 0 587100 -410.35695 -410.35695 -0.018036763 -0.8418577 2.4851932 -1.6974458 -410.35695 0 587200 -410.35696 -410.35696 -0.35473227 -0.50625746 -0.25765411 -0.30028525 -410.35696 0 587300 -410.35696 -410.35696 0.16817115 0.14595497 0.17062277 0.1879357 -410.35696 0 587400 -410.35696 -410.35696 0.00087048713 -0.0049758426 -5.9125572e-05 0.0076464295 -410.35696 0 587500 -410.35696 -410.35696 -1.4599804e-05 -8.6786526e-06 -3.6824411e-06 -3.1438318e-05 -410.35696 0 587600 -410.35696 -410.35696 -3.1923423e-08 -8.2271524e-08 4.8310786e-08 -6.1809532e-08 -410.35696 0 587697 -410.35696 -410.35696 5.8121374e-09 9.2862342e-09 1.5040557e-10 7.9997725e-09 -410.35696 0 Loop time of 0.679454 on 1 procs for 755 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 = -410.355651154 -410.356955516 -410.356955516 Force two-norm initial, final = 0.558319 1.26826e-11 Force max component initial, final = 0.422965 7.94603e-12 Final line search alpha, max atom move = 1 7.94603e-12 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56688 | 0.56688 | 0.56688 | 0.0 | 83.43 Neigh | 0.022106 | 0.022106 | 0.022106 | 0.0 | 3.25 Comm | 0.021751 | 0.021751 | 0.021751 | 0.0 | 3.20 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.12 Other | | 0.06779 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 587697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587697 -410.30278 -410.30278 164.59241 -318.71467 226.11062 586.38127 -410.30278 0 587700 -410.30309 -410.30309 132.54103 129.17395 -260.80371 529.25286 -410.30309 0 587800 -410.30455 -410.30455 -0.88360104 -2.8900603 0.047481376 0.19177586 -410.30455 0 587900 -410.30455 -410.30455 0.2927457 0.56793858 -0.2528459 0.56314442 -410.30455 0 588000 -410.30455 -410.30455 0.011654864 0.075589712 0.13779049 -0.17841561 -410.30455 0 588100 -410.30455 -410.30455 0.00014485775 -0.0011896998 -0.00066943709 0.0022937102 -410.30455 0 588200 -410.30455 -410.30455 4.9132137e-07 -4.6156683e-06 4.8476415e-06 1.2419909e-06 -410.30455 0 588300 -410.30455 -410.30455 4.4834553e-08 3.5562516e-08 3.0713179e-08 6.8227966e-08 -410.30455 0 588310 -410.30455 -410.30455 6.2150358e-09 -3.7379416e-09 4.0533001e-10 2.1977719e-08 -410.30455 0 Loop time of 0.549389 on 1 procs for 613 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.30277758 -410.304551459 -410.304551459 Force two-norm initial, final = 0.628341 3.27702e-11 Force max component initial, final = 0.501606 1.87976e-11 Final line search alpha, max atom move = 1 1.87976e-11 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44767 | 0.44767 | 0.44767 | 0.0 | 81.49 Neigh | 0.029162 | 0.029162 | 0.029162 | 0.0 | 5.31 Comm | 0.01818 | 0.01818 | 0.01818 | 0.0 | 3.31 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.11 Other | | 0.05363 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 588310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588310 -410.24748 -410.24748 185.56924 -281.50116 212.19083 626.01804 -410.24748 0 588400 -410.2494 -410.2494 -0.94307001 2.8897015 0.66807037 -6.3869819 -410.2494 0 588500 -410.24941 -410.24941 -0.74589512 -0.94594389 -1.8242957 0.5325542 -410.24941 0 588600 -410.24941 -410.24941 0.31609969 -0.033585617 -0.35874472 1.3406294 -410.24941 0 588700 -410.24941 -410.24941 -0.16061658 -0.1116218 -0.16632319 -0.20390476 -410.24941 0 588800 -410.24941 -410.24941 -0.0017569181 0.012873325 -0.012274607 -0.0058694721 -410.24941 0 588900 -410.24941 -410.24941 -0.00056256606 -0.00019286744 -0.00085630707 -0.00063852368 -410.24941 0 589000 -410.24941 -410.24941 -7.6360458e-06 9.3121845e-06 -5.6352144e-05 2.4131822e-05 -410.24941 0 589100 -410.24941 -410.24941 -1.7995822e-07 -6.4333858e-09 -2.2317617e-07 -3.102651e-07 -410.24941 0 589107 -410.24941 -410.24941 1.0285162e-08 6.9140144e-09 -1.0046773e-08 3.3988244e-08 -410.24941 0 Loop time of 0.697808 on 1 procs for 797 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 = -410.24748336 -410.249405977 -410.249405977 Force two-norm initial, final = 0.64199 5.26037e-11 Force max component initial, final = 0.535576 2.9074e-11 Final line search alpha, max atom move = 1 2.9074e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57982 | 0.57982 | 0.57982 | 0.0 | 83.09 Neigh | 0.02548 | 0.02548 | 0.02548 | 0.0 | 3.65 Comm | 0.02247 | 0.02247 | 0.02247 | 0.0 | 3.22 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.11 Other | | 0.06913 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 589107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589107 -410.19526 -410.19526 203.2236 -199.99611 188.68436 620.98255 -410.19526 0 589200 -410.19702 -410.19702 -2.9763428 -6.0772348 1.4693765 -4.3211701 -410.19702 0 589300 -410.19703 -410.19703 1.5420516 2.3224109 0.07463837 2.2291055 -410.19703 0 589400 -410.19704 -410.19704 1.9745832 0.62924689 3.5498863 1.7446163 -410.19704 0 589500 -410.19704 -410.19704 -0.066193796 0.25076681 0.25648891 -0.70583711 -410.19704 0 589600 -410.19704 -410.19704 -0.0182469 -0.010745677 0.030699042 -0.074694064 -410.19704 0 589696 -410.19704 -410.19704 0.00021275366 0.00026397495 0.00027991835 9.4367675e-05 -410.19704 0 Loop time of 0.517012 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 = -410.195256192 -410.19703723 -410.19703723 Force two-norm initial, final = 0.607587 3.47111e-07 Force max component initial, final = 0.531341 2.3953e-07 Final line search alpha, max atom move = 1 2.3953e-07 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42439 | 0.42439 | 0.42439 | 0.0 | 82.09 Neigh | 0.024791 | 0.024791 | 0.024791 | 0.0 | 4.79 Comm | 0.016921 | 0.016921 | 0.016921 | 0.0 | 3.27 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 0.12 Other | | 0.05019 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 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 : 589696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589696 -410.15021 -410.15021 211.62293 -95.707206 158.47706 572.09892 -410.15021 0 589700 -410.15069 -410.15069 -379.4717 -424.48835 -880.26203 166.33527 -410.15069 0 589800 -410.15163 -410.15163 -0.71892599 -4.1092082 1.8882717 0.064158525 -410.15163 0 589900 -410.15163 -410.15163 -0.2459814 -1.2133757 1.0158396 -0.54040817 -410.15163 0 590000 -410.15163 -410.15163 -1.170913 -1.8053191 -0.79752629 -0.90989349 -410.15163 0 590100 -410.15163 -410.15163 0.14327072 0.12769658 0.14679943 0.15531615 -410.15163 0 590200 -410.15163 -410.15163 0.0016775483 0.0080123755 -0.0049323403 0.0019526098 -410.15163 0 590300 -410.15163 -410.15163 5.4444932e-05 -8.4022698e-05 2.5515542e-05 0.00022184195 -410.15163 0 590400 -410.15163 -410.15163 1.5924793e-06 -0.00045361265 4.8788749e-05 0.00040960134 -410.15163 0 590500 -410.15163 -410.15163 -4.8863451e-09 -4.495264e-08 9.7705553e-09 2.052305e-08 -410.15163 0 590519 -410.15163 -410.15163 3.5599141e-09 1.2145734e-09 1.1124001e-08 -1.6588325e-09 -410.15163 0 Loop time of 0.698903 on 1 procs for 823 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.150206366 -410.151632512 -410.151632512 Force two-norm initial, final = 0.537994 2.59763e-11 Force max component initial, final = 0.489589 9.5209e-12 Final line search alpha, max atom move = 1 9.5209e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58964 | 0.58964 | 0.58964 | 0.0 | 84.37 Neigh | 0.015897 | 0.015897 | 0.015897 | 0.0 | 2.27 Comm | 0.022143 | 0.022143 | 0.022143 | 0.0 | 3.17 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.12 Other | | 0.07025 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 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 : 590519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590519 -410.11504 -410.11504 200.28426 -4.2930086 123.83652 481.30926 -410.11504 0 590600 -410.11599 -410.11599 -0.82916959 -0.74952354 1.7048981 -3.4428834 -410.11599 0 590700 -410.11599 -410.11599 -1.2187316 -2.4068009 0.54649832 -1.7958924 -410.11599 0 590800 -410.11599 -410.11599 -0.44646536 -0.64372782 -0.68631693 -0.0093513247 -410.11599 0 590900 -410.11599 -410.11599 7.3133703e-05 0.012152354 -0.043748042 0.031815089 -410.11599 0 591000 -410.11599 -410.11599 0.11330307 0.15195941 0.061368944 0.12658085 -410.11599 0 591100 -410.11599 -410.11599 0.0024790927 0.014671138 -0.0016429319 -0.0055909276 -410.11599 0 591200 -410.11599 -410.11599 0.00043494077 0.00059394827 -6.9259822e-05 0.00078013388 -410.11599 0 591300 -410.11599 -410.11599 -3.6241397e-08 -3.592249e-08 -4.2977175e-08 -2.9824526e-08 -410.11599 0 591400 -410.11599 -410.11599 -1.9427309e-08 1.4848094e-09 -6.9177641e-08 9.4109056e-09 -410.11599 0 591448 -410.11599 -410.11599 -2.3411619e-09 -7.6958324e-10 -8.9587067e-10 -5.3580317e-09 -410.11599 0 Loop time of 0.841192 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 = -410.115037975 -410.115994243 -410.115994243 Force two-norm initial, final = 0.443739 5.84931e-12 Force max component initial, final = 0.41196 4.58589e-12 Final line search alpha, max atom move = 1 4.58589e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7061 | 0.7061 | 0.7061 | 0.0 | 83.94 Neigh | 0.020779 | 0.020779 | 0.020779 | 0.0 | 2.47 Comm | 0.026614 | 0.026614 | 0.026614 | 0.0 | 3.16 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.0010235 | 0.0010235 | 0.0010235 | 0.0 | 0.12 Other | | 0.08652 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 591448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591448 -410.09121 -410.09121 159.89224 39.29757 84.577605 355.80154 -410.09121 0 591500 -410.09169 -410.09169 -2.6263042 -3.2659066 -0.21392562 -4.3990804 -410.09169 0 591600 -410.0917 -410.0917 -2.184079 -1.2725239 -2.9681794 -2.3115336 -410.0917 0 591700 -410.0917 -410.0917 0.047216234 0.021502884 0.02406129 0.096084529 -410.0917 0 591800 -410.0917 -410.0917 0.023637411 0.06462147 -0.012459128 0.01874989 -410.0917 0 591900 -410.0917 -410.0917 1.344503e-06 3.9562582e-05 0.00033007508 -0.00036560415 -410.0917 0 592000 -410.0917 -410.0917 1.0950784e-09 -4.4325459e-09 -2.0669675e-09 9.7847486e-09 -410.0917 0 592100 -410.0917 -410.0917 -6.9199034e-09 -2.0032886e-09 -9.3723025e-09 -9.3841192e-09 -410.0917 0 592151 -410.0917 -410.0917 2.3536011e-08 2.080085e-08 1.5724318e-08 3.4082866e-08 -410.0917 0 Loop time of 0.616994 on 1 procs for 703 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.091209619 -410.091695202 -410.091695202 Force two-norm initial, final = 0.326739 3.69038e-11 Force max component initial, final = 0.304583 2.91763e-11 Final line search alpha, max atom move = 1 2.91763e-11 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52118 | 0.52118 | 0.52118 | 0.0 | 84.47 Neigh | 0.012666 | 0.012666 | 0.012666 | 0.0 | 2.05 Comm | 0.019482 | 0.019482 | 0.019482 | 0.0 | 3.16 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.12 Other | | 0.0628 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 592151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592151 -410.07926 -410.07926 96.00866 36.688378 41.767519 209.57008 -410.07926 0 592200 -410.0794 -410.0794 -2.9413157 10.599574 -3.3576126 -16.065908 -410.0794 0 592300 -410.0794 -410.0794 0.20477499 0.47005922 -0.25128496 0.39555072 -410.0794 0 592400 -410.0794 -410.0794 -0.031621029 -0.016760534 -0.05191422 -0.026188332 -410.0794 0 592500 -410.0794 -410.0794 -0.008833195 -0.014673905 -0.014230594 0.0024049137 -410.0794 0 592600 -410.0794 -410.0794 9.9744749e-06 1.0178713e-05 1.0168627e-05 9.5760847e-06 -410.0794 0 592700 -410.0794 -410.0794 -2.7572728e-07 -3.6680049e-07 -2.9332945e-07 -1.6705189e-07 -410.0794 0 592719 -410.0794 -410.0794 -1.6024902e-08 -1.2602773e-08 -2.7980737e-08 -7.4911961e-09 -410.0794 0 Loop time of 0.511693 on 1 procs for 568 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.079262485 -410.079404918 -410.079404918 Force two-norm initial, final = 0.190717 4.16967e-11 Force max component initial, final = 0.179424 2.3958e-11 Final line search alpha, max atom move = 1 2.3958e-11 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43106 | 0.43106 | 0.43106 | 0.0 | 84.24 Neigh | 0.011093 | 0.011093 | 0.011093 | 0.0 | 2.17 Comm | 0.01631 | 0.01631 | 0.01631 | 0.0 | 3.19 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.12 Other | | 0.05247 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 592719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592719 -410.07919 -410.07919 24.365967 17.67096 -1.0494443 56.476385 -410.07919 0 592800 -410.0792 -410.0792 1.1408879 0.64899352 1.3636765 1.4099935 -410.0792 0 592900 -410.0792 -410.0792 -0.024610687 -0.082988327 -0.067305478 0.076461745 -410.0792 0 593000 -410.0792 -410.0792 0.019012669 0.04535238 -0.021088522 0.032774149 -410.0792 0 593100 -410.0792 -410.0792 0.0058086071 0.013612126 0.0065238684 -0.0027101733 -410.0792 0 593200 -410.0792 -410.0792 -2.6792012e-08 -3.8187018e-08 -2.7649729e-08 -1.4539289e-08 -410.0792 0 593239 -410.0792 -410.0792 3.2032645e-09 1.9291591e-08 5.5804127e-08 -6.5485924e-08 -410.0792 0 Loop time of 0.430516 on 1 procs for 520 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 = -410.079187502 -410.079202069 -410.079202069 Force two-norm initial, final = 0.0528264 7.61753e-11 Force max component initial, final = 0.048356 5.60696e-11 Final line search alpha, max atom move = 1 5.60696e-11 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36932 | 0.36932 | 0.36932 | 0.0 | 85.78 Neigh | 0.003489 | 0.003489 | 0.003489 | 0.0 | 0.81 Comm | 0.013227 | 0.013227 | 0.013227 | 0.0 | 3.07 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.12 Other | | 0.04387 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 593239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593239 -410.09068 -410.09068 -47.871468 -3.6309498 -41.919976 -98.063479 -410.09068 0 593300 -410.0908 -410.0908 -0.90901609 -2.1021909 1.4978752 -2.1227325 -410.0908 0 593400 -410.09081 -410.09081 -0.039488411 -0.0048863888 -0.080085542 -0.033493302 -410.09081 0 593500 -410.09081 -410.09081 -0.25401348 -0.12390136 -0.28409929 -0.35403978 -410.09081 0 593600 -410.09081 -410.09081 0.02749658 0.019082969 0.018651713 0.044755059 -410.09081 0 593700 -410.09081 -410.09081 1.9246287e-07 3.7244364e-06 3.5629647e-06 -6.7100126e-06 -410.09081 0 593779 -410.09081 -410.09081 4.3861366e-09 3.0929802e-08 1.1127592e-08 -2.8898984e-08 -410.09081 0 Loop time of 0.467122 on 1 procs for 540 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 = -410.090681866 -410.090805784 -410.090805784 Force two-norm initial, final = 0.104783 2.15992e-10 Force max component initial, final = 0.0839649 5.74304e-11 Final line search alpha, max atom move = 1 5.74304e-11 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39629 | 0.39629 | 0.39629 | 0.0 | 84.84 Neigh | 0.0074236 | 0.0074236 | 0.0074236 | 0.0 | 1.59 Comm | 0.014709 | 0.014709 | 0.014709 | 0.0 | 3.15 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.12 Other | | 0.04805 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 593779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593779 -410.1132 -410.1132 -109.88271 -3.2629099 -79.08429 -247.30094 -410.1132 0 593800 -410.11361 -410.11361 -36.385433 -77.95876 -43.135876 11.938338 -410.11361 0 593900 -410.11364 -410.11364 -2.0562888 -1.5198828 -3.4881186 -1.1608651 -410.11364 0 594000 -410.11364 -410.11364 -0.019560684 -1.285082 -0.2645128 1.4909128 -410.11364 0 594100 -410.11364 -410.11364 0.059581123 -0.21458384 0.32169606 0.071631141 -410.11364 0 594200 -410.11364 -410.11364 -0.040262469 -0.035113865 -0.042203887 -0.043469654 -410.11364 0 594300 -410.11364 -410.11364 -6.2423572e-07 -1.1515253e-05 -1.3903723e-05 2.354627e-05 -410.11364 0 594400 -410.11364 -410.11364 3.2495875e-07 2.6680251e-07 3.2036851e-07 3.8770523e-07 -410.11364 0 594481 -410.11364 -410.11364 -4.788917e-09 -7.3345415e-09 -1.6191762e-08 9.1595531e-09 -410.11364 0 Loop time of 0.595873 on 1 procs for 702 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.113200811 -410.113644742 -410.113644742 Force two-norm initial, final = 0.240241 1.91109e-11 Force max component initial, final = 0.211738 1.38621e-11 Final line search alpha, max atom move = 1 1.38621e-11 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4955 | 0.4955 | 0.4955 | 0.0 | 83.16 Neigh | 0.020958 | 0.020958 | 0.020958 | 0.0 | 3.52 Comm | 0.019474 | 0.019474 | 0.019474 | 0.0 | 3.27 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.02 Modify | 0.00071955 | 0.00071955 | 0.00071955 | 0.0 | 0.12 Other | | 0.05908 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 594481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594481 -410.14589 -410.14589 -148.85805 43.90462 -111.21008 -379.26869 -410.14589 0 594500 -410.1467 -410.1467 -43.732735 -37.090095 -41.560309 -52.547802 -410.1467 0 594600 -410.14678 -410.14678 0.34871757 0.87226278 -0.84115691 1.0150468 -410.14678 0 594700 -410.14678 -410.14678 -0.77319262 -1.2803701 -0.11425408 -0.92495369 -410.14678 0 594800 -410.14678 -410.14678 -0.58186626 -0.94056772 -0.31875194 -0.48627912 -410.14678 0 594900 -410.14678 -410.14678 0.11583915 -0.41526151 0.14503635 0.6177426 -410.14678 0 595000 -410.14678 -410.14678 0.0010134852 -0.0025503369 0.0014704428 0.0041203497 -410.14678 0 595100 -410.14678 -410.14678 -3.7185466e-06 -3.4202187e-05 -5.0737926e-05 7.3784472e-05 -410.14678 0 595188 -410.14678 -410.14678 1.0091804e-07 3.666067e-07 3.7883842e-07 -4.4269099e-07 -410.14678 0 Loop time of 0.62055 on 1 procs for 707 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.145886074 -410.146776335 -410.146776335 Force two-norm initial, final = 0.362385 5.18142e-09 Force max component initial, final = 0.324698 1.15554e-09 Final line search alpha, max atom move = 1 1.15554e-09 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51575 | 0.51575 | 0.51575 | 0.0 | 83.11 Neigh | 0.020505 | 0.020505 | 0.020505 | 0.0 | 3.30 Comm | 0.020247 | 0.020247 | 0.020247 | 0.0 | 3.26 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.11 Other | | 0.06321 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 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 : 595188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595188 -410.18729 -410.18729 -168.22893 120.24417 -139.85795 -485.07302 -410.18729 0 595200 -410.18845 -410.18845 -14.133609 -3.4410782 -45.968188 7.0084394 -410.18845 0 595300 -410.18863 -410.18863 15.299365 20.00628 5.4562289 20.435587 -410.18863 0 595400 -410.18864 -410.18864 1.4200077 1.0465624 5.1709651 -1.9575043 -410.18864 0 595500 -410.18864 -410.18864 0.57350593 0.074015588 -0.15679556 1.8032978 -410.18864 0 595600 -410.18865 -410.18865 0.99439254 1.1327959 0.87607731 0.97430436 -410.18865 0 595700 -410.18865 -410.18865 -0.0060570887 0.0049552926 -0.011361601 -0.011764958 -410.18865 0 595800 -410.18865 -410.18865 -0.0010815704 -0.0018938695 -0.001259699 -9.1142792e-05 -410.18865 0 595815 -410.18865 -410.18865 -0.00047299355 -0.00029256415 -0.00078434117 -0.00034207532 -410.18865 0 Loop time of 0.594876 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 = -410.187285252 -410.188645079 -410.188645079 Force two-norm initial, final = 0.468569 8.44018e-07 Force max component initial, final = 0.415225 6.71328e-07 Final line search alpha, max atom move = 1 6.71328e-07 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4619 | 0.4619 | 0.4619 | 0.0 | 77.65 Neigh | 0.054558 | 0.054558 | 0.054558 | 0.0 | 9.17 Comm | 0.020509 | 0.020509 | 0.020509 | 0.0 | 3.45 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00063229 | 0.00063229 | 0.00063229 | 0.0 | 0.11 Other | | 0.05713 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 595815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595815 -410.23501 -410.23501 -176.03608 194.54107 -166.06865 -556.58065 -410.23501 0 595900 -410.23674 -410.23674 8.4157218 27.741105 1.4404689 -3.9344082 -410.23674 0 596000 -410.23675 -410.23675 -0.62459746 -0.66315098 -2.6221585 1.4115171 -410.23675 0 596100 -410.23675 -410.23675 -0.13560859 0.83295481 0.17529473 -1.4150753 -410.23675 0 596200 -410.23675 -410.23675 0.0037452994 8.0902081e-05 -0.015062182 0.026217178 -410.23675 0 596300 -410.23675 -410.23675 0.00045003816 0.00077960556 0.00011903405 0.00045147486 -410.23675 0 596400 -410.23675 -410.23675 1.2775975e-06 -5.2958193e-06 6.4837019e-06 2.6449098e-06 -410.23675 0 596500 -410.23675 -410.23675 8.024345e-07 5.6579771e-07 8.923834e-07 9.491224e-07 -410.23675 0 596600 -410.23675 -410.23675 9.335729e-10 3.4660861e-09 1.6707041e-09 -2.3360716e-09 -410.23675 0 596610 -410.23675 -410.23675 -2.715338e-08 -8.1121358e-09 -1.112037e-08 -6.2227634e-08 -410.23675 0 Loop time of 0.666852 on 1 procs for 795 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.235009224 -410.23674676 -410.23674676 Force two-norm initial, final = 0.549467 5.5516e-11 Force max component initial, final = 0.476366 5.32655e-11 Final line search alpha, max atom move = 1 5.32655e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.556 | 0.556 | 0.556 | 0.0 | 83.38 Neigh | 0.020263 | 0.020263 | 0.020263 | 0.0 | 3.04 Comm | 0.02163 | 0.02163 | 0.02163 | 0.0 | 3.24 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.03 Modify | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.12 Other | | 0.06801 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 596610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596610 -410.28538 -410.28538 -175.69387 244.82308 -188.53929 -583.36541 -410.28538 0 596700 -410.28725 -410.28725 -23.230194 -13.413116 -29.489228 -26.788238 -410.28725 0 596800 -410.28727 -410.28727 0.55764008 0.29334661 0.39756758 0.98200604 -410.28727 0 596900 -410.28727 -410.28727 0.29100044 0.18200858 0.041114648 0.6498781 -410.28727 0 597000 -410.28727 -410.28727 -0.043345162 -0.28324377 0.010929803 0.14227848 -410.28727 0 597100 -410.28727 -410.28727 -0.0052911106 -0.0037063032 -0.0023129103 -0.0098541182 -410.28727 0 597200 -410.28727 -410.28727 -2.6989972e-06 1.4140481e-05 1.3384991e-05 -3.5622464e-05 -410.28727 0 597300 -410.28727 -410.28727 -2.3778536e-08 -2.0496377e-07 -7.763675e-08 2.1126491e-07 -410.28727 0 597344 -410.28727 -410.28727 3.0618627e-08 5.144647e-08 3.3037565e-08 7.3718449e-09 -410.28727 0 Loop time of 0.622827 on 1 procs for 734 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.28538444 -410.287268431 -410.287268431 Force two-norm initial, final = 0.589362 5.31138e-11 Force max component initial, final = 0.499212 4.40076e-11 Final line search alpha, max atom move = 1 4.40076e-11 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51828 | 0.51828 | 0.51828 | 0.0 | 83.21 Neigh | 0.02038 | 0.02038 | 0.02038 | 0.0 | 3.27 Comm | 0.020175 | 0.020175 | 0.020175 | 0.0 | 3.24 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.12 Other | | 0.06312 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 597344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597344 -410.33317 -410.33317 -160.11783 270.98062 -203.80087 -547.53324 -410.33317 0 597400 -410.33479 -410.33479 4.6299207 2.5458924 4.96573 6.3781398 -410.33479 0 597500 -410.33482 -410.33482 -1.1072691 -2.048564 0.37169343 -1.6449369 -410.33482 0 597600 -410.33482 -410.33482 -0.356119 -0.030079794 -1.5488195 0.51054226 -410.33482 0 597700 -410.33482 -410.33482 -0.013159659 -0.13852844 -0.28162911 0.38067857 -410.33482 0 597736 -410.33482 -410.33482 0.033974983 0.040636788 0.03097093 0.030317231 -410.33482 0 Loop time of 0.3357 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 = -410.333169978 -410.334824705 -410.334824705 Force two-norm initial, final = 0.572389 6.2526e-05 Force max component initial, final = 0.468474 3.47546e-05 Final line search alpha, max atom move = 1 3.47546e-05 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27071 | 0.27071 | 0.27071 | 0.0 | 80.64 Neigh | 0.02077 | 0.02077 | 0.02077 | 0.0 | 6.19 Comm | 0.011296 | 0.011296 | 0.011296 | 0.0 | 3.36 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.11 Other | | 0.0325 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 597736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597736 -410.37162 -410.37162 -118.63479 279.75222 -206.19304 -429.46355 -410.37162 0 597800 -410.37263 -410.37263 -42.740429 -52.185172 -19.009327 -57.026787 -410.37263 0 597900 -410.37265 -410.37265 0.29430222 0.29080058 0.63392679 -0.0418207 -410.37265 0 598000 -410.37265 -410.37265 0.17907318 -0.013837206 0.24055518 0.31050157 -410.37265 0 598100 -410.37265 -410.37265 -0.0090729468 -0.03235179 0.011804031 -0.0066710808 -410.37265 0 598200 -410.37265 -410.37265 0.027311208 0.014538833 0.041596157 0.025798634 -410.37265 0 598300 -410.37265 -410.37265 0.00092157686 4.0563713e-05 0.0015533024 0.0011708645 -410.37265 0 598400 -410.37265 -410.37265 0.00015201741 0.00033921328 -7.96758e-05 0.00019651476 -410.37265 0 598500 -410.37265 -410.37265 5.074655e-09 2.2137902e-06 -1.2979959e-06 -9.0057033e-07 -410.37265 0 598511 -410.37265 -410.37265 -6.9819623e-10 3.2626867e-08 2.8234372e-09 -3.7544893e-08 -410.37265 0 Loop time of 0.68681 on 1 procs for 775 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.371618404 -410.372654948 -410.372654948 Force two-norm initial, final = 0.487804 5.03766e-11 Force max component initial, final = 0.3674 3.21233e-11 Final line search alpha, max atom move = 1 3.21233e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56862 | 0.56862 | 0.56862 | 0.0 | 82.79 Neigh | 0.024868 | 0.024868 | 0.024868 | 0.0 | 3.62 Comm | 0.022462 | 0.022462 | 0.022462 | 0.0 | 3.27 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.03 Modify | 0.00080538 | 0.00080538 | 0.00080538 | 0.0 | 0.12 Other | | 0.06988 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 598511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598511 -410.39317 -410.39317 -47.315736 270.69321 -189.83754 -222.80289 -410.39317 0 598600 -410.39349 -410.39349 -0.49228425 -2.5455463 0.46290921 0.60578438 -410.39349 0 598700 -410.3935 -410.3935 -1.1911183 -0.23255182 -3.133152 -0.20765121 -410.3935 0 598800 -410.3935 -410.3935 -0.35706948 -0.89632039 0.46370074 -0.63858879 -410.3935 0 598900 -410.3935 -410.3935 0.6018933 0.37786594 0.85803541 0.56977855 -410.3935 0 599000 -410.3935 -410.3935 -3.5081555e-05 4.3223445e-06 -4.8572673e-05 -6.0994335e-05 -410.3935 0 599100 -410.3935 -410.3935 -9.1771536e-07 -1.6663613e-06 -3.1137214e-07 -7.7541263e-07 -410.3935 0 599197 -410.3935 -410.3935 -1.2911808e-08 1.3213556e-08 -2.3147423e-08 -2.8801556e-08 -410.3935 0 Loop time of 0.562503 on 1 procs for 686 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.393170617 -410.393496159 -410.393496159 Force two-norm initial, final = 0.347069 3.74461e-11 Force max component initial, final = 0.231549 2.46388e-11 Final line search alpha, max atom move = 1 2.46388e-11 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47301 | 0.47301 | 0.47301 | 0.0 | 84.09 Neigh | 0.013695 | 0.013695 | 0.013695 | 0.0 | 2.43 Comm | 0.018068 | 0.018068 | 0.018068 | 0.0 | 3.21 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00065517 | 0.00065517 | 0.00065517 | 0.0 | 0.12 Other | | 0.05697 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 599197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599197 -410.39129 -410.39129 46.118384 238.79965 -155.63937 55.194871 -410.39129 0 599200 -410.39133 -410.39133 38.340368 29.783934 -69.291896 154.52907 -410.39133 0 599300 -410.39137 -410.39137 -2.3889983 -4.541856 -2.9045433 0.27940461 -410.39137 0 599400 -410.39137 -410.39137 -0.14441866 -0.055568757 -0.27404373 -0.10364349 -410.39137 0 599500 -410.39137 -410.39137 -0.42385822 -1.011086 -0.025300544 -0.23518815 -410.39137 0 599600 -410.39137 -410.39137 0.083820944 -0.053534078 0.35766748 -0.052670565 -410.39137 0 599700 -410.39137 -410.39137 0.093017175 0.1211638 0.13673927 0.021148453 -410.39137 0 599800 -410.39137 -410.39137 0.081624469 0.010450651 0.057816201 0.17660656 -410.39137 0 599900 -410.39137 -410.39137 0.017802527 -0.039195146 0.088154652 0.0044480757 -410.39137 0 600000 -410.39137 -410.39137 1.3261828e-07 2.1902488e-05 -3.6196277e-05 1.4691644e-05 -410.39137 0 600100 -410.39137 -410.39137 1.051712e-07 5.3345812e-07 1.8846796e-07 -4.0641249e-07 -410.39137 0 600156 -410.39137 -410.39137 -5.038405e-10 6.0867271e-09 -7.3609523e-09 -2.3729634e-10 -410.39137 0 Loop time of 0.803171 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 = -410.391289835 -410.391372376 -410.391372376 Force two-norm initial, final = 0.250177 1.02954e-11 Force max component initial, final = 0.204259 6.29742e-12 Final line search alpha, max atom move = 1 6.29742e-12 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68582 | 0.68582 | 0.68582 | 0.0 | 85.39 Neigh | 0.0066464 | 0.0066464 | 0.0066464 | 0.0 | 0.83 Comm | 0.025535 | 0.025535 | 0.025535 | 0.0 | 3.18 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.03 Modify | 0.0010095 | 0.0010095 | 0.0010095 | 0.0 | 0.13 Other | | 0.08395 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 600156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600156 -410.36289 -410.36289 145.6725 181.8361 -110.56315 365.74455 -410.36289 0 600200 -410.36362 -410.36362 -26.782453 -41.953716 -61.536807 23.143163 -410.36362 0 600300 -410.36364 -410.36364 -1.371286 -1.3016091 -1.6582404 -1.1540085 -410.36364 0 600400 -410.36364 -410.36364 0.075378396 0.052271352 0.28135174 -0.1074879 -410.36364 0 600500 -410.36364 -410.36364 0.26129649 0.1795625 0.36784446 0.23648249 -410.36364 0 600575 -410.36364 -410.36364 -0.026369078 -0.027999928 -0.021919711 -0.029187596 -410.36364 0 Loop time of 0.355401 on 1 procs for 419 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.362893415 -410.363641034 -410.363641034 Force two-norm initial, final = 0.378512 4.91709e-05 Force max component initial, final = 0.312853 2.49653e-05 Final line search alpha, max atom move = 1 2.49653e-05 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29197 | 0.29197 | 0.29197 | 0.0 | 82.15 Neigh | 0.015702 | 0.015702 | 0.015702 | 0.0 | 4.42 Comm | 0.011665 | 0.011665 | 0.011665 | 0.0 | 3.28 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 0.11 Other | | 0.03559 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 600575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600575 -410.30972 -410.30972 233.3113 104.55347 -64.350736 659.73118 -410.30972 0 600600 -410.31182 -410.31182 -47.431726 32.429157 -158.81997 -15.904366 -410.31182 0 600700 -410.31195 -410.31195 2.7275291 5.2543863 -5.8857167 8.8139177 -410.31195 0 600800 -410.31195 -410.31195 -0.54840139 -0.55591949 -1.1269264 0.037641712 -410.31195 0 600900 -410.31195 -410.31195 -0.73277075 -0.76928873 -0.62498974 -0.80403377 -410.31195 0 601000 -410.31195 -410.31195 -0.30150231 -0.36570305 -0.24392287 -0.29488101 -410.31195 0 601051 -410.31195 -410.31195 0.012957688 -0.014651974 0.0055211562 0.048003881 -410.31195 0 Loop time of 0.410461 on 1 procs for 476 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 = -410.309724014 -410.311952558 -410.311952558 Force two-norm initial, final = 0.606329 5.80071e-05 Force max component initial, final = 0.564388 4.10614e-05 Final line search alpha, max atom move = 1 4.10614e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32909 | 0.32909 | 0.32909 | 0.0 | 80.18 Neigh | 0.027219 | 0.027219 | 0.027219 | 0.0 | 6.63 Comm | 0.013921 | 0.013921 | 0.013921 | 0.0 | 3.39 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.03 Modify | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.11 Other | | 0.03969 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 601051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601051 -410.23751 -410.23751 293.90112 15.656585 -26.548612 892.59539 -410.23751 0 601100 -410.24133 -410.24133 7.96583 -1.6621876 19.100391 6.4592863 -410.24133 0 601200 -410.24143 -410.24143 2.9619381 0.51464176 -0.45183603 8.8230087 -410.24143 0 601300 -410.24143 -410.24143 0.46322293 0.76439947 0.34302985 0.28223946 -410.24143 0 601400 -410.24143 -410.24143 0.099711379 -0.028205046 0.099292004 0.22804718 -410.24143 0 601500 -410.24143 -410.24143 -0.0043202945 0.0022583983 -0.011423023 -0.0037962584 -410.24143 0 601600 -410.24143 -410.24143 -3.3879032e-05 -5.0517003e-05 -1.0206107e-05 -4.0913984e-05 -410.24143 0 601700 -410.24143 -410.24143 -1.6767228e-07 -3.9999319e-08 -2.828118e-07 -1.8020571e-07 -410.24143 0 601800 -410.24143 -410.24143 7.0732845e-09 1.1488437e-08 3.7459041e-09 5.9855122e-09 -410.24143 0 601827 -410.24143 -410.24143 -1.8747777e-09 -1.5860532e-09 -8.3421928e-09 4.3039128e-09 -410.24143 0 Loop time of 0.675072 on 1 procs for 776 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 = -410.237506549 -410.241428105 -410.241428105 Force two-norm initial, final = 0.80823 1.28835e-11 Force max component initial, final = 0.763736 7.13967e-12 Final line search alpha, max atom move = 1 7.13967e-12 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55442 | 0.55442 | 0.55442 | 0.0 | 82.13 Neigh | 0.028718 | 0.028718 | 0.028718 | 0.0 | 4.25 Comm | 0.022384 | 0.022384 | 0.022384 | 0.0 | 3.32 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.03 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.12 Other | | 0.06858 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 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 : 601827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601827 -410.1535 -410.1535 320.34175 -75.941721 -4.2273146 1041.1943 -410.1535 0 601900 -410.15863 -410.15863 11.772577 26.392161 18.267234 -9.3416624 -410.15863 0 602000 -410.15868 -410.15868 -0.19622976 -0.16882564 -0.48669013 0.0668265 -410.15868 0 602100 -410.15868 -410.15868 -0.27774246 -0.29117127 -0.36779849 -0.17425761 -410.15868 0 602200 -410.15868 -410.15868 1.0352674e-05 0.00040038168 0.00021181043 -0.00058113409 -410.15868 0 602300 -410.15868 -410.15868 -0.00014402199 -0.00013583327 -0.00013155093 -0.00016468178 -410.15868 0 602400 -410.15868 -410.15868 -7.8103921e-08 -1.0749433e-07 -5.2476676e-08 -7.4340754e-08 -410.15868 0 Loop time of 0.509503 on 1 procs for 573 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.153500807 -410.158680889 -410.158680889 Force two-norm initial, final = 0.944604 1.73696e-10 Force max component initial, final = 0.891081 9.20379e-11 Final line search alpha, max atom move = 1 9.20379e-11 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41362 | 0.41362 | 0.41362 | 0.0 | 81.18 Neigh | 0.027091 | 0.027091 | 0.027091 | 0.0 | 5.32 Comm | 0.017044 | 0.017044 | 0.017044 | 0.0 | 3.35 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 0.12 Other | | 0.05105 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 602400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602400 -410.06438 -410.06438 321.01048 -155.30248 3.3696147 1114.9643 -410.06438 0 602500 -410.07013 -410.07013 -61.360634 -27.879688 -86.563317 -69.638897 -410.07013 0 602600 -410.07014 -410.07014 0.65080307 0.61305144 0.57830711 0.76105068 -410.07014 0 602700 -410.07014 -410.07014 0.47728991 0.43513423 0.59276542 0.40397009 -410.07014 0 602800 -410.07014 -410.07014 0.052821877 0.054170051 0.053593083 0.050702497 -410.07014 0 602900 -410.07014 -410.07014 0.0036671021 0.0033489907 0.0034924017 0.0041599139 -410.07014 0 603000 -410.07014 -410.07014 2.1235667e-05 7.6672604e-06 4.3424104e-06 5.169733e-05 -410.07014 0 603100 -410.07014 -410.07014 4.4705834e-07 1.9536248e-06 -3.8269166e-06 3.2144668e-06 -410.07014 0 603200 -410.07014 -410.07014 -5.1818736e-09 -6.4586085e-09 -1.1702968e-08 2.6159562e-09 -410.07014 0 603300 -410.07014 -410.07014 -1.6926589e-08 1.6182665e-09 -4.5429431e-08 -6.9686027e-09 -410.07014 0 603329 -410.07014 -410.07014 1.7856317e-09 1.8321108e-09 1.6678663e-09 1.856918e-09 -410.07014 0 Loop time of 0.833532 on 1 procs for 929 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.064383414 -410.070140626 -410.070140626 Force two-norm initial, final = 1.01714 3.49076e-12 Force max component initial, final = 0.95445 1.58926e-12 Final line search alpha, max atom move = 1 1.58926e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68548 | 0.68548 | 0.68548 | 0.0 | 82.24 Neigh | 0.03418 | 0.03418 | 0.03418 | 0.0 | 4.10 Comm | 0.027463 | 0.027463 | 0.027463 | 0.0 | 3.29 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.00095797 | 0.00095797 | 0.00095797 | 0.0 | 0.11 Other | | 0.08527 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 Neighbor list builds = 75 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 603329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603329 -409.97575 -409.97575 314.50399 -199.39383 7.1277392 1135.7781 -409.97575 0 603400 -409.98146 -409.98146 -7.7097425 29.762716 -24.022996 -28.868948 -409.98146 0 603500 -409.9815 -409.9815 1.3590604 0.91441472 2.0295523 1.1332143 -409.9815 0 603600 -409.9815 -409.9815 1.7124877 2.643003 0.35590053 2.1385595 -409.9815 0 603700 -409.9815 -409.9815 0.67163573 0.54415762 0.82562557 0.64512402 -409.9815 0 603800 -409.9815 -409.9815 0.43525769 0.59182596 0.56188029 0.15206684 -409.9815 0 603900 -409.9815 -409.9815 0.016789237 0.063680662 0.0010809865 -0.014393937 -409.9815 0 604000 -409.9815 -409.9815 0.014127923 0.0094007858 0.024642815 0.0083401674 -409.9815 0 604100 -409.9815 -409.9815 1.2728165e-06 -1.119792e-05 -1.2566037e-05 2.7582406e-05 -409.9815 0 604200 -409.9815 -409.9815 -1.8847239e-07 -2.9719136e-07 -5.8728269e-08 -2.0949755e-07 -409.9815 0 604273 -409.9815 -409.9815 -1.2813578e-08 -7.0921543e-09 -1.0762988e-08 -2.0585592e-08 -409.9815 0 Loop time of 0.83983 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 = -409.975753085 -409.981503932 -409.981503932 Force two-norm initial, final = 1.03938 2.22423e-11 Force max component initial, final = 0.972514 1.76229e-11 Final line search alpha, max atom move = 1 1.76229e-11 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6918 | 0.6918 | 0.6918 | 0.0 | 82.37 Neigh | 0.034238 | 0.034238 | 0.034238 | 0.0 | 4.08 Comm | 0.027549 | 0.027549 | 0.027549 | 0.0 | 3.28 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.00094151 | 0.00094151 | 0.00094151 | 0.0 | 0.11 Other | | 0.0851 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 604273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604273 -409.95338 -409.95338 118.11656 43.717276 -83.976197 394.60861 -409.95338 0 604300 -409.95393 -409.95393 19.015348 21.751745 32.980865 2.3134338 -409.95393 0 604400 -409.95398 -409.95398 -0.13766045 0.080021746 -0.33860816 -0.15439494 -409.95398 0 604500 -409.95398 -409.95398 -0.022351094 -0.01269737 -0.029017391 -0.025338522 -409.95398 0 604600 -409.95398 -409.95398 -0.012088692 0.0078009323 -0.033800267 -0.010266742 -409.95398 0 604678 -409.95398 -409.95398 4.4578034e-05 0.0010220735 0.00040498678 -0.0012933262 -409.95398 0 Loop time of 0.349474 on 1 procs for 405 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.953377839 -409.953975812 -409.953975812 Force two-norm initial, final = 0.360745 1.47813e-06 Force max component initial, final = 0.337972 1.10763e-06 Final line search alpha, max atom move = 1 1.10763e-06 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28662 | 0.28662 | 0.28662 | 0.0 | 82.02 Neigh | 0.015748 | 0.015748 | 0.015748 | 0.0 | 4.51 Comm | 0.011433 | 0.011433 | 0.011433 | 0.0 | 3.27 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.11 Other | | 0.0352 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 604678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604678 -409.86356 -409.86356 327.22903 -179.96929 11.868165 1149.7882 -409.86356 0 604700 -409.86862 -409.86862 21.171682 9.9880491 -1.4798437 55.006842 -409.86862 0 604800 -409.86916 -409.86916 3.6790952 1.2918283 5.971385 3.7740722 -409.86916 0 604900 -409.86916 -409.86916 -0.3584539 0.10766076 -0.057326423 -1.125696 -409.86916 0 605000 -409.86916 -409.86916 -0.49458815 -0.31847101 -0.7358116 -0.42948185 -409.86916 0 605100 -409.86916 -409.86916 0.030393265 0.036155613 -0.010761594 0.065785777 -409.86916 0 605200 -409.86916 -409.86916 -0.0011099817 -0.0052336303 -0.00034615735 0.0022498426 -409.86916 0 605300 -409.86916 -409.86916 -0.00018611074 -6.6222835e-05 -3.317388e-05 -0.00045893551 -409.86916 0 605400 -409.86916 -409.86916 -2.1753162e-05 -2.7721982e-05 -1.84752e-05 -1.9062303e-05 -409.86916 0 605458 -409.86916 -409.86916 -5.6848976e-09 -7.3539386e-09 -5.7076877e-09 -3.9930663e-09 -409.86916 0 Loop time of 0.688764 on 1 procs for 780 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 = -409.863562485 -409.869163798 -409.869163798 Force two-norm initial, final = 1.04601 1.4901e-11 Force max component initial, final = 0.984864 6.30219e-12 Final line search alpha, max atom move = 1 6.30219e-12 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56693 | 0.56693 | 0.56693 | 0.0 | 82.31 Neigh | 0.028519 | 0.028519 | 0.028519 | 0.0 | 4.14 Comm | 0.022847 | 0.022847 | 0.022847 | 0.0 | 3.32 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.11 Other | | 0.06957 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 63 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 605458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605458 -409.78938 -409.78938 309.66874 -154.29725 19.899822 1063.4037 -409.78938 0 605500 -409.79387 -409.79387 -32.267325 -43.237496 -15.106195 -38.458286 -409.79387 0 605600 -409.79403 -409.79403 -2.1271955 -0.29275732 -3.5155827 -2.5732465 -409.79403 0 605700 -409.79403 -409.79403 -0.87546455 0.16439451 -1.1797375 -1.6110506 -409.79403 0 605800 -409.79403 -409.79403 -1.1039535 -2.1513916 -0.052889813 -1.1075792 -409.79403 0 605900 -409.79403 -409.79403 -0.13834458 -0.0062867084 -0.14198721 -0.26675983 -409.79403 0 606000 -409.79403 -409.79403 0.0066213912 0.0083981609 0.0049476039 0.0065184088 -409.79403 0 606100 -409.79403 -409.79403 7.6961595e-06 1.0722443e-05 1.8040494e-06 1.0561985e-05 -409.79403 0 606103 -409.79403 -409.79403 8.8240325e-07 1.8334524e-06 -1.3064418e-06 2.1201991e-06 -409.79403 0 Loop time of 0.572829 on 1 procs for 645 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.789375119 -409.794031528 -409.794031528 Force two-norm initial, final = 0.964039 6.58649e-09 Force max component initial, final = 0.911131 1.81635e-09 Final line search alpha, max atom move = 1 1.81635e-09 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46694 | 0.46694 | 0.46694 | 0.0 | 81.52 Neigh | 0.028747 | 0.028747 | 0.028747 | 0.0 | 5.02 Comm | 0.019557 | 0.019557 | 0.019557 | 0.0 | 3.41 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.03 Modify | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 0.11 Other | | 0.05677 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 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 : 606103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606103 -409.72708 -409.72708 276.4224 -122.21895 20.404784 931.08135 -409.72708 0 606200 -409.73057 -409.73057 19.883129 33.051388 20.461134 6.1368642 -409.73057 0 606300 -409.73059 -409.73059 -0.1363402 -1.4756802 0.26361104 0.80304857 -409.73059 0 606400 -409.73059 -409.73059 0.5129104 0.66825547 0.23616236 0.63431338 -409.73059 0 606500 -409.73059 -409.73059 -0.0093825023 0.027268599 -0.013222626 -0.04219348 -409.73059 0 606600 -409.73059 -409.73059 -0.0059174428 -0.050046323 -0.020126831 0.052420826 -409.73059 0 606700 -409.73059 -409.73059 -0.0020853227 -0.01235703 0.02536795 -0.019266888 -409.73059 0 606724 -409.73059 -409.73059 -0.094384225 -0.11310218 -0.073916389 -0.096134109 -409.73059 0 Loop time of 0.555172 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 = -409.72708333 -409.730593765 -409.730593765 Force two-norm initial, final = 0.841568 0.000143985 Force max component initial, final = 0.79798 9.69706e-05 Final line search alpha, max atom move = 1 9.69706e-05 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44657 | 0.44657 | 0.44657 | 0.0 | 80.44 Neigh | 0.03517 | 0.03517 | 0.03517 | 0.0 | 6.33 Comm | 0.018796 | 0.018796 | 0.018796 | 0.0 | 3.39 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.11 Other | | 0.05389 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 606724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606724 -409.67682 -409.67682 227.52901 -94.608837 10.063685 767.13218 -409.67682 0 606800 -409.67916 -409.67916 13.296205 29.780599 20.969127 -10.861111 -409.67916 0 606900 -409.67918 -409.67918 -0.1349677 0.17483084 -0.30413155 -0.27560238 -409.67918 0 607000 -409.67918 -409.67918 -0.093682477 -0.184083 -0.094733117 -0.0022313176 -409.67918 0 607100 -409.67918 -409.67918 -0.00028383654 -0.0005504595 3.2325501e-05 -0.00033337561 -409.67918 0 607200 -409.67918 -409.67918 1.6615946e-06 1.8575634e-06 1.4908945e-06 1.6363258e-06 -409.67918 0 607300 -409.67918 -409.67918 1.8244287e-09 1.8156834e-09 2.6724372e-09 9.8516562e-10 -409.67918 0 607315 -409.67918 -409.67918 9.0629996e-09 8.2873504e-09 1.1180891e-08 7.7207575e-09 -409.67918 0 Loop time of 0.512475 on 1 procs for 591 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.676816011 -409.679183596 -409.679183596 Force two-norm initial, final = 0.692177 1.6095e-11 Force max component initial, final = 0.657636 9.58698e-12 Final line search alpha, max atom move = 1 9.58698e-12 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41514 | 0.41514 | 0.41514 | 0.0 | 81.01 Neigh | 0.029852 | 0.029852 | 0.029852 | 0.0 | 5.83 Comm | 0.017116 | 0.017116 | 0.017116 | 0.0 | 3.34 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.13 Other | | 0.04956 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 607315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607315 -409.63794 -409.63794 175.82032 -62.682155 -1.990157 592.13326 -409.63794 0 607400 -409.63934 -409.63934 -22.897906 -13.771635 -33.672545 -21.249536 -409.63934 0 607500 -409.63935 -409.63935 0.49495077 1.3480827 0.12832843 0.0084412459 -409.63935 0 607600 -409.63935 -409.63935 0.3028473 0.17136037 0.63156262 0.10561892 -409.63935 0 607700 -409.63935 -409.63935 -0.0091791005 -0.012044678 -0.0076621916 -0.0078304319 -409.63935 0 607800 -409.63935 -409.63935 0.00046325041 0.0001908083 -0.00022390589 0.0014228488 -409.63935 0 607900 -409.63935 -409.63935 5.9170352e-08 1.3889046e-08 8.2660378e-09 1.5535597e-07 -409.63935 0 607957 -409.63935 -409.63935 2.3126645e-09 1.2722348e-08 8.4972269e-09 -1.4281581e-08 -409.63935 0 Loop time of 0.578637 on 1 procs for 642 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 = -409.637944129 -409.639353178 -409.639353178 Force two-norm initial, final = 0.533073 3.25749e-11 Force max component initial, final = 0.507723 1.22449e-11 Final line search alpha, max atom move = 1 1.22449e-11 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47937 | 0.47937 | 0.47937 | 0.0 | 82.84 Neigh | 0.020948 | 0.020948 | 0.020948 | 0.0 | 3.62 Comm | 0.018584 | 0.018584 | 0.018584 | 0.0 | 3.21 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 0.11 Other | | 0.05895 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 607957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607957 -409.61037 -409.61037 126.74257 -27.42599 -7.5623959 415.21609 -409.61037 0 608000 -409.61105 -409.61105 7.5486237 29.096257 -39.606258 33.155871 -409.61105 0 608100 -409.61107 -409.61107 -0.89634076 -2.4443497 -1.2995496 1.054877 -409.61107 0 608200 -409.61107 -409.61107 -0.077877103 -0.072126859 -0.067063301 -0.094441149 -409.61107 0 608300 -409.61107 -409.61107 -0.33153207 -0.040069968 -0.63103172 -0.32349452 -409.61107 0 608400 -409.61107 -409.61107 -0.00042942064 -0.0053936566 -0.00043394144 0.0045393361 -409.61107 0 608500 -409.61107 -409.61107 -6.912093e-06 5.5674946e-05 -0.00015101719 7.4605963e-05 -409.61107 0 608600 -409.61107 -409.61107 -1.2867868e-08 8.0382915e-08 1.2678338e-07 -2.457699e-07 -409.61107 0 608700 -409.61107 -409.61107 -9.1864638e-09 -8.0544055e-09 -3.8113763e-10 -1.9123848e-08 -409.61107 0 608754 -409.61107 -409.61107 -1.9968979e-08 -3.0730837e-08 -4.7574206e-09 -2.4418681e-08 -409.61107 0 Loop time of 0.69554 on 1 procs for 797 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.610370191 -409.611066971 -409.611066971 Force two-norm initial, final = 0.372636 3.4032e-11 Force max component initial, final = 0.356084 2.63581e-11 Final line search alpha, max atom move = 1 2.63581e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58757 | 0.58757 | 0.58757 | 0.0 | 84.48 Neigh | 0.013315 | 0.013315 | 0.013315 | 0.0 | 1.91 Comm | 0.021734 | 0.021734 | 0.021734 | 0.0 | 3.12 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00083852 | 0.00083852 | 0.00083852 | 0.0 | 0.12 Other | | 0.07192 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 608754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608754 -409.59486 -409.59486 75.549422 -2.2895006 -8.1734068 237.11117 -409.59486 0 608800 -409.59508 -409.59508 7.4124639 24.266692 -12.631769 10.602469 -409.59508 0 608900 -409.59509 -409.59509 0.35082198 1.3397265 1.0760988 -1.3633593 -409.59509 0 609000 -409.59509 -409.59509 0.054011827 -0.15516798 -0.68108885 0.99829232 -409.59509 0 609100 -409.59509 -409.59509 -0.028607262 -0.010099482 -0.21744542 0.14172311 -409.59509 0 609200 -409.59509 -409.59509 0.00053571692 0.0090422947 -0.0018732915 -0.0055618525 -409.59509 0 609275 -409.59509 -409.59509 0.0013142503 0.012536891 -0.017965727 0.0093715871 -409.59509 0 Loop time of 0.449807 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 = -409.594859369 -409.595089601 -409.595089601 Force two-norm initial, final = 0.212424 2.11468e-05 Force max component initial, final = 0.203368 1.54104e-05 Final line search alpha, max atom move = 1 1.54104e-05 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37634 | 0.37634 | 0.37634 | 0.0 | 83.67 Neigh | 0.013245 | 0.013245 | 0.013245 | 0.0 | 2.94 Comm | 0.014426 | 0.014426 | 0.014426 | 0.0 | 3.21 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.11 Other | | 0.0452 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 609275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609275 -409.59233 -409.59233 22.097495 14.022643 -7.6280556 59.897897 -409.59233 0 609300 -409.59235 -409.59235 -1.6749686 -8.3291533 0.58017932 2.7240682 -409.59235 0 609400 -409.59235 -409.59235 -1.5508264 0.6011392 -2.9300553 -2.3235631 -409.59235 0 609500 -409.59235 -409.59235 -0.81696559 0.14652599 -0.5013877 -2.096035 -409.59235 0 609600 -409.59235 -409.59235 -0.052475557 0.0255686 -0.067271214 -0.11572406 -409.59235 0 609642 -409.59235 -409.59235 0.11624992 0.094526229 0.09569296 0.15853056 -409.59235 0 Loop time of 0.314902 on 1 procs for 367 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 = -409.592330828 -409.59235191 -409.59235191 Force two-norm initial, final = 0.0561433 0.000178679 Force max component initial, final = 0.0513775 0.00013598 Final line search alpha, max atom move = 1 0.00013598 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26961 | 0.26961 | 0.26961 | 0.0 | 85.62 Neigh | 0.0024679 | 0.0024679 | 0.0024679 | 0.0 | 0.78 Comm | 0.0097249 | 0.0097249 | 0.0097249 | 0.0 | 3.09 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.04 Modify | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.11 Other | | 0.03263 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 609642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609642 -409.60285 -409.60285 -31.742904 25.275512 -6.4691956 -114.03503 -409.60285 0 609700 -409.60292 -409.60292 -1.2613617 1.3204212 6.3715482 -11.476055 -409.60292 0 609800 -409.60292 -409.60292 -0.76819823 -1.5232026 1.4680938 -2.249486 -409.60292 0 609900 -409.60292 -409.60292 0.33506498 0.52632777 0.29410798 0.18475919 -409.60292 0 610000 -409.60292 -409.60292 -0.14690364 -0.050342198 -0.24529082 -0.14507792 -409.60292 0 610043 -409.60292 -409.60292 0.012409174 0.011857676 -0.0034652271 0.028835073 -409.60292 0 Loop time of 0.343946 on 1 procs for 401 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.602847006 -409.602921142 -409.602921142 Force two-norm initial, final = 0.106582 4.06577e-05 Force max component initial, final = 0.0978156 2.47341e-05 Final line search alpha, max atom move = 1 2.47341e-05 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29126 | 0.29126 | 0.29126 | 0.0 | 84.68 Neigh | 0.005708 | 0.005708 | 0.005708 | 0.0 | 1.66 Comm | 0.010833 | 0.010833 | 0.010833 | 0.0 | 3.15 Output | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.02 Modify | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.12 Other | | 0.03566 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 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 : 610043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610043 -409.62538 -409.62538 -84.680101 35.947177 -4.3387014 -285.64878 -409.62538 0 610100 -409.62575 -409.62575 -8.932704 -30.202821 -4.143875 7.5485837 -409.62575 0 610200 -409.62576 -409.62576 -0.47318675 -1.7946358 -0.11182258 0.48689812 -409.62576 0 610300 -409.62576 -409.62576 0.010718509 0.022717161 0.0063153505 0.003123015 -409.62576 0 610400 -409.62576 -409.62576 -2.8898495e-05 0.0022905088 -0.01151559 0.0091383856 -409.62576 0 610490 -409.62576 -409.62576 1.3373487e-06 9.5951546e-06 1.0248809e-05 -1.5831917e-05 -409.62576 0 Loop time of 0.405589 on 1 procs for 447 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.625379768 -409.625760164 -409.625760164 Force two-norm initial, final = 0.259392 1.85143e-08 Force max component initial, final = 0.245013 1.35801e-08 Final line search alpha, max atom move = 1 1.35801e-08 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33253 | 0.33253 | 0.33253 | 0.0 | 81.99 Neigh | 0.018609 | 0.018609 | 0.018609 | 0.0 | 4.59 Comm | 0.013258 | 0.013258 | 0.013258 | 0.0 | 3.27 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.11 Other | | 0.04067 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15593 ave 15593 max 15593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15593 Ave neighs/atom = 134.422 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 610490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610490 -409.65878 -409.65878 -135.7511 55.442027 -4.123213 -458.57212 -409.65878 0 610500 -409.65953 -409.65953 20.608975 175.4435 107.745 -221.36157 -409.65953 0 610600 -409.65971 -409.65971 -2.7642344 -4.9617063 -1.6673109 -1.6636859 -409.65971 0 610700 -409.65971 -409.65971 -0.10012247 -0.59903558 0.49510132 -0.19643316 -409.65971 0 610800 -409.65971 -409.65971 -0.017110241 -0.01572344 -0.020558388 -0.015048896 -409.65971 0 610900 -409.65971 -409.65971 -4.164993e-05 -4.1935461e-05 -4.0754582e-05 -4.2259748e-05 -409.65971 0 611000 -409.65971 -409.65971 7.6942146e-09 2.892554e-08 -9.8302292e-09 3.9873328e-09 -409.65971 0 611026 -409.65971 -409.65971 -1.8804173e-08 5.9573863e-09 -9.0771418e-09 -5.3292762e-08 -409.65971 0 Loop time of 0.483852 on 1 procs for 536 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.658779356 -409.659714054 -409.659714054 Force two-norm initial, final = 0.414458 4.9717e-11 Force max component initial, final = 0.393304 4.57099e-11 Final line search alpha, max atom move = 1 4.57099e-11 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39748 | 0.39748 | 0.39748 | 0.0 | 82.15 Neigh | 0.021568 | 0.021568 | 0.021568 | 0.0 | 4.46 Comm | 0.015893 | 0.015893 | 0.015893 | 0.0 | 3.28 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.03 Modify | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.12 Other | | 0.04823 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 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 : 611026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611026 -409.70284 -409.70284 -190.51739 77.468626 -10.526465 -638.49432 -409.70284 0 611100 -409.70458 -409.70458 -4.5580119 -9.3590981 4.5498292 -8.8647667 -409.70458 0 611200 -409.70461 -409.70461 0.68931737 1.2304376 0.98267992 -0.1451654 -409.70461 0 611300 -409.70461 -409.70461 0.87479122 1.4007791 0.32615411 0.89744039 -409.70461 0 611400 -409.70461 -409.70461 0.58201679 0.34623447 1.1892535 0.21056244 -409.70461 0 611500 -409.70461 -409.70461 -0.72038047 -1.0622126 -0.39863482 -0.70029397 -409.70461 0 611600 -409.70461 -409.70461 0.0015843773 -0.005251895 0.0073322552 0.0026727717 -409.70461 0 611626 -409.70461 -409.70461 0.0066103457 0.018041161 0.0018167453 -2.6869417e-05 -409.70461 0 Loop time of 0.523528 on 1 procs for 600 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.702843549 -409.704610798 -409.704610798 Force two-norm initial, final = 0.575358 3.53475e-05 Force max component initial, final = 0.547546 1.54673e-05 Final line search alpha, max atom move = 1 1.54673e-05 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42911 | 0.42911 | 0.42911 | 0.0 | 81.96 Neigh | 0.025376 | 0.025376 | 0.025376 | 0.0 | 4.85 Comm | 0.017356 | 0.017356 | 0.017356 | 0.0 | 3.32 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00063467 | 0.00063467 | 0.00063467 | 0.0 | 0.12 Other | | 0.05094 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 611626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611626 -409.75851 -409.75851 -251.04432 89.527797 -22.514344 -820.14641 -409.75851 0 611700 -409.76135 -409.76135 26.727853 28.265165 54.775463 -2.8570682 -409.76135 0 611800 -409.7614 -409.7614 0.48071387 -2.5991394 11.932239 -7.8909578 -409.7614 0 611900 -409.7614 -409.7614 -0.26745743 -0.3197149 -0.20918343 -0.27347397 -409.7614 0 612000 -409.7614 -409.7614 -0.018435096 -0.13502359 0.18681154 -0.10709323 -409.7614 0 612100 -409.7614 -409.7614 0.003026853 0.0090587997 0.0064430044 -0.0064212451 -409.7614 0 612200 -409.7614 -409.7614 0.0050022345 0.0057497869 0.0023036391 0.0069532777 -409.7614 0 612300 -409.7614 -409.7614 0.0017481877 0.0024748315 0.0014471919 0.0013225398 -409.7614 0 612400 -409.7614 -409.7614 -8.8188088e-07 2.7641724e-06 2.1637837e-07 -5.6261934e-06 -409.7614 0 612500 -409.7614 -409.7614 1.5761858e-10 6.416821e-09 7.4330478e-10 -6.68727e-09 -409.7614 0 612539 -409.7614 -409.7614 1.7178452e-09 1.5758405e-09 1.9931364e-09 1.5845587e-09 -409.7614 0 Loop time of 0.83615 on 1 procs for 913 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.758514362 -409.761401914 -409.761401914 Force two-norm initial, final = 0.736758 2.9825e-12 Force max component initial, final = 0.703192 1.7085e-12 Final line search alpha, max atom move = 1 1.7085e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67369 | 0.67369 | 0.67369 | 0.0 | 80.57 Neigh | 0.052604 | 0.052604 | 0.052604 | 0.0 | 6.29 Comm | 0.02767 | 0.02767 | 0.02767 | 0.0 | 3.31 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.02 Modify | 0.0010712 | 0.0010712 | 0.0010712 | 0.0 | 0.13 Other | | 0.08092 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 108 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 612539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612539 -409.82689 -409.82689 -301.79417 102.79132 -30.035368 -978.13847 -409.82689 0 612600 -409.83093 -409.83093 13.245039 -31.831699 29.539053 42.027764 -409.83093 0 612700 -409.83103 -409.83103 0.019641726 -0.61529285 0.054057785 0.62016024 -409.83103 0 612800 -409.83103 -409.83103 -0.2234726 0.60044779 -1.0212891 -0.24957645 -409.83103 0 612900 -409.83103 -409.83103 0.022415559 -0.070598263 0.091432676 0.046412265 -409.83103 0 613000 -409.83103 -409.83103 0.0001099393 -0.00048774737 0.00028420624 0.00053335902 -409.83103 0 613100 -409.83103 -409.83103 -9.5549659e-07 7.5156794e-06 3.740478e-07 -1.0756217e-05 -409.83103 0 613200 -409.83103 -409.83103 3.9963553e-08 -2.1245954e-07 -3.8844726e-07 7.2079746e-07 -409.83103 0 613278 -409.83103 -409.83103 6.6602481e-08 1.2929155e-07 -1.4665528e-08 8.5181422e-08 -409.83103 0 Loop time of 0.635124 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 = -409.826891258 -409.831027903 -409.831027903 Force two-norm initial, final = 0.87793 1.3495e-10 Force max component initial, final = 0.838446 1.10779e-10 Final line search alpha, max atom move = 1 1.10779e-10 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52023 | 0.52023 | 0.52023 | 0.0 | 81.91 Neigh | 0.031413 | 0.031413 | 0.031413 | 0.0 | 4.95 Comm | 0.021125 | 0.021125 | 0.021125 | 0.0 | 3.33 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.11 Other | | 0.06153 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 613278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613278 -409.90766 -409.90766 -329.81045 124.16071 -27.002468 -1086.5896 -409.90766 0 613300 -409.91247 -409.91247 38.316367 74.340847 16.882204 23.72605 -409.91247 0 613400 -409.9129 -409.9129 -1.5878025 -4.1267003 1.4281163 -2.0648237 -409.9129 0 613500 -409.9129 -409.9129 0.26285192 0.59898917 0.14071444 0.048852169 -409.9129 0 613600 -409.9129 -409.9129 0.26700551 -0.11980221 0.37725416 0.54356456 -409.9129 0 613700 -409.9129 -409.9129 0.0003489047 -0.017102067 0.016413713 0.0017350675 -409.9129 0 613800 -409.9129 -409.9129 -0.00077537794 -0.0020877495 -0.0014790601 0.0012406758 -409.9129 0 613824 -409.9129 -409.9129 -0.001133456 -0.00088523745 -0.001102742 -0.0014123884 -409.9129 0 Loop time of 0.497823 on 1 procs for 546 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 = -409.90766284 -409.912897323 -409.912897323 Force two-norm initial, final = 0.977031 1.7153e-06 Force max component initial, final = 0.931133 1.21051e-06 Final line search alpha, max atom move = 1 1.21051e-06 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39655 | 0.39655 | 0.39655 | 0.0 | 79.66 Neigh | 0.037122 | 0.037122 | 0.037122 | 0.0 | 7.46 Comm | 0.0166 | 0.0166 | 0.0166 | 0.0 | 3.33 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.10 Other | | 0.04692 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 79 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 : 613824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613824 -409.99841 -409.99841 -340.2311 138.12101 -19.207384 -1139.6069 -409.99841 0 613900 -410.00433 -410.00433 28.935925 34.295296 16.494219 36.018262 -410.00433 0 614000 -410.00438 -410.00438 3.5415586 4.4792016 2.8675792 3.2778949 -410.00438 0 614100 -410.0044 -410.0044 -0.76297218 -0.80635072 -0.41588251 -1.0666833 -410.0044 0 614200 -410.0044 -410.0044 0.0036063702 -0.0038934618 -0.010716424 0.025428997 -410.0044 0 614300 -410.0044 -410.0044 0.0010856933 -0.0070858439 0.010855223 -0.00051229886 -410.0044 0 614400 -410.0044 -410.0044 1.0135766e-05 5.8563859e-05 -1.1572759e-05 -1.6583801e-05 -410.0044 0 614500 -410.0044 -410.0044 9.3204986e-07 3.8201161e-07 -1.2500392e-08 2.4266384e-06 -410.0044 0 614600 -410.0044 -410.0044 2.4466475e-07 3.4128445e-07 1.9202846e-07 2.0068135e-07 -410.0044 0 614694 -410.0044 -410.0044 -5.7510092e-09 -5.8872891e-09 -2.1273101e-10 -1.1153007e-08 -410.0044 0 Loop time of 0.805905 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 = -409.998407511 -410.004404933 -410.004404933 Force two-norm initial, final = 1.02762 1.19384e-11 Force max component initial, final = 0.976256 9.55619e-12 Final line search alpha, max atom move = 1 9.55619e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65274 | 0.65274 | 0.65274 | 0.0 | 81.00 Neigh | 0.046458 | 0.046458 | 0.046458 | 0.0 | 5.76 Comm | 0.026434 | 0.026434 | 0.026434 | 0.0 | 3.28 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.00093579 | 0.00093579 | 0.00093579 | 0.0 | 0.12 Other | | 0.07918 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 99 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 : 614694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614694 -410.0951 -410.0951 -346.47374 120.88685 -15.203519 -1145.1045 -410.0951 0 614700 -410.09965 -410.09965 167.81414 63.15471 323.29453 116.99318 -410.09965 0 614800 -410.10145 -410.10145 -16.199393 -36.043053 12.038968 -24.594092 -410.10145 0 614900 -410.10145 -410.10145 -2.4729918 -5.3468385 1.4170792 -3.4892163 -410.10145 0 615000 -410.10146 -410.10146 -1.1772686 -3.0588295 -0.42329604 -0.049680335 -410.10146 0 615100 -410.10146 -410.10146 -0.011760796 -0.027096708 -0.01168395 0.0034982706 -410.10146 0 615200 -410.10146 -410.10146 0.050973358 0.063189643 0.05413648 0.035593951 -410.10146 0 615300 -410.10146 -410.10146 -0.00021376694 0.0024483815 -0.0015081724 -0.0015815099 -410.10146 0 615400 -410.10146 -410.10146 3.5914679e-05 3.6023301e-05 3.5716335e-05 3.60044e-05 -410.10146 0 615500 -410.10146 -410.10146 3.8683483e-09 -1.8009698e-08 1.1270094e-08 1.8344649e-08 -410.10146 0 615537 -410.10146 -410.10146 5.2016741e-09 1.7418349e-08 1.4117363e-09 -3.2250629e-09 -410.10146 0 Loop time of 0.788271 on 1 procs for 843 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.095099856 -410.101455636 -410.101455636 Force two-norm initial, final = 1.03375 1.53976e-11 Force max component initial, final = 0.980656 1.49089e-11 Final line search alpha, max atom move = 1 1.49089e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64724 | 0.64724 | 0.64724 | 0.0 | 82.11 Neigh | 0.035477 | 0.035477 | 0.035477 | 0.0 | 4.50 Comm | 0.025391 | 0.025391 | 0.025391 | 0.0 | 3.22 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.03 Modify | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 0.12 Other | | 0.07905 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 615537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615537 -410.19261 -410.19261 -346.47427 74.144375 -10.468217 -1103.099 -410.19261 0 615600 -410.19869 -410.19869 -5.8857352 5.2247457 -7.4044667 -15.477484 -410.19869 0 615700 -410.19879 -410.19879 1.6109288 -0.076125029 2.7247287 2.1841827 -410.19879 0 615800 -410.19879 -410.19879 1.7861769 4.2490041 0.95991743 0.14960906 -410.19879 0 615900 -410.19879 -410.19879 -0.31823286 -0.28910363 -0.27401705 -0.39157791 -410.19879 0 616000 -410.19879 -410.19879 0.012453112 0.19541083 -0.17520493 0.017153436 -410.19879 0 616087 -410.19879 -410.19879 -0.00076196741 -0.00056217759 -0.0012863615 -0.00043736312 -410.19879 0 Loop time of 0.496868 on 1 procs for 550 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.192614143 -410.198793369 -410.198793369 Force two-norm initial, final = 0.995425 1.50379e-06 Force max component initial, final = 0.944391 1.10097e-06 Final line search alpha, max atom move = 1 1.10097e-06 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4011 | 0.4011 | 0.4011 | 0.0 | 80.73 Neigh | 0.030966 | 0.030966 | 0.030966 | 0.0 | 6.23 Comm | 0.016444 | 0.016444 | 0.016444 | 0.0 | 3.31 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 0.12 Other | | 0.04767 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 616087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616087 -410.28459 -410.28459 -327.41403 14.654707 7.2795729 -1004.1764 -410.28459 0 616100 -410.28906 -410.28906 -7.6053182 -63.361317 242.34095 -201.79558 -410.28906 0 616200 -410.2899 -410.2899 -2.4004548 -3.6044094 -1.9517321 -1.645223 -410.2899 0 616300 -410.28991 -410.28991 -2.2335236 -1.0131249 -3.3320108 -2.3554351 -410.28991 0 616400 -410.28991 -410.28991 -0.22737251 0.14767574 -0.8756785 0.045885217 -410.28991 0 616500 -410.28991 -410.28991 -0.11354274 -0.18978826 -0.15104329 0.00020332465 -410.28991 0 616600 -410.28991 -410.28991 -0.0093973988 -0.011016025 -0.0023438738 -0.014832298 -410.28991 0 616700 -410.28991 -410.28991 -0.0065866837 0.015071778 -0.025923642 -0.0089081873 -410.28991 0 616800 -410.28991 -410.28991 -0.0078533431 -0.0052934433 -0.0055203445 -0.012746242 -410.28991 0 616900 -410.28991 -410.28991 -8.7415942e-07 -1.8428759e-06 -1.6759303e-07 -6.1200929e-07 -410.28991 0 617000 -410.28991 -410.28991 1.8084533e-09 4.7986529e-09 -1.1052608e-08 1.1679315e-08 -410.28991 0 617023 -410.28991 -410.28991 1.3629977e-08 3.4341447e-08 -2.1478441e-08 2.8026925e-08 -410.28991 0 Loop time of 0.854905 on 1 procs for 936 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.284590545 -410.289906095 -410.289906095 Force two-norm initial, final = 0.906175 4.48353e-11 Force max component initial, final = 0.859446 2.93784e-11 Final line search alpha, max atom move = 1 2.93784e-11 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70797 | 0.70797 | 0.70797 | 0.0 | 82.81 Neigh | 0.03194 | 0.03194 | 0.03194 | 0.0 | 3.74 Comm | 0.028056 | 0.028056 | 0.028056 | 0.0 | 3.28 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.03 Modify | 0.00096488 | 0.00096488 | 0.00096488 | 0.0 | 0.11 Other | | 0.08575 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 Neighbor list builds = 70 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 617023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617023 -410.36353 -410.36353 -280.66473 -49.44722 43.847687 -836.39467 -410.36353 0 617100 -410.36724 -410.36724 -1.7675711 7.8308752 0.98658034 -14.120169 -410.36724 0 617200 -410.36732 -410.36732 1.0119989 3.4768994 -4.4870826 4.0461799 -410.36732 0 617300 -410.36732 -410.36732 3.1273827 -0.8638939 6.0048947 4.2411473 -410.36732 0 617400 -410.36732 -410.36732 0.097431444 -0.37088425 -0.23848579 0.90166437 -410.36732 0 617500 -410.36732 -410.36732 0.060868258 -0.26080609 0.4104309 0.032979965 -410.36732 0 617600 -410.36732 -410.36732 -7.7425474e-05 0.0011096917 0.00071639197 -0.0020583601 -410.36732 0 617700 -410.36732 -410.36732 -4.2147167e-06 -1.2360567e-06 2.5958595e-06 -1.4003953e-05 -410.36732 0 617725 -410.36732 -410.36732 -2.076464e-08 -2.551642e-07 -2.5146714e-07 4.4433742e-07 -410.36732 0 Loop time of 0.631024 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 = -410.363533101 -410.367324389 -410.367324389 Force two-norm initial, final = 0.757934 9.01327e-10 Force max component initial, final = 0.715651 3.8026e-10 Final line search alpha, max atom move = 1 3.8026e-10 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50779 | 0.50779 | 0.50779 | 0.0 | 80.47 Neigh | 0.041711 | 0.041711 | 0.041711 | 0.0 | 6.61 Comm | 0.021006 | 0.021006 | 0.021006 | 0.0 | 3.33 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.03 Modify | 0.00073123 | 0.00073123 | 0.00073123 | 0.0 | 0.12 Other | | 0.05962 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 617725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617725 -410.4219 -410.4219 -205.09758 -116.28694 96.573255 -595.57906 -410.4219 0 617800 -410.42386 -410.42386 1.6293852 -15.694055 16.952631 3.6295792 -410.42386 0 617900 -410.42389 -410.42389 -2.0602909 -2.9552638 -0.5920959 -2.6335129 -410.42389 0 618000 -410.42389 -410.42389 -1.0296889 -0.80113692 -2.2325538 -0.055376036 -410.42389 0 618100 -410.42389 -410.42389 -0.54169813 -0.45907163 -0.45907552 -0.70694723 -410.42389 0 618200 -410.42389 -410.42389 -0.29818744 -0.43255843 -0.35745964 -0.10454424 -410.42389 0 618300 -410.42389 -410.42389 -0.012113464 -0.02296078 0.0088915996 -0.022271211 -410.42389 0 618400 -410.42389 -410.42389 -0.03840546 -0.060823771 -0.011276811 -0.043115798 -410.42389 0 618500 -410.42389 -410.42389 -7.9694942e-05 -4.4679831e-05 -6.7054096e-05 -0.0001273509 -410.42389 0 618600 -410.42389 -410.42389 -2.6977453e-08 7.8588407e-08 2.1289804e-07 -3.7241881e-07 -410.42389 0 618666 -410.42389 -410.42389 1.5329331e-08 1.7118591e-08 1.1235303e-08 1.7634101e-08 -410.42389 0 Loop time of 0.819146 on 1 procs for 941 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.421900582 -410.423887761 -410.423887761 Force two-norm initial, final = 0.554727 2.37872e-11 Force max component initial, final = 0.509484 1.50869e-11 Final line search alpha, max atom move = 1 1.50869e-11 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68331 | 0.68331 | 0.68331 | 0.0 | 83.42 Neigh | 0.027605 | 0.027605 | 0.027605 | 0.0 | 3.37 Comm | 0.026461 | 0.026461 | 0.026461 | 0.0 | 3.23 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.03 Modify | 0.00091338 | 0.00091338 | 0.00091338 | 0.0 | 0.11 Other | | 0.08062 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 618666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618666 -410.45417 -410.45417 -109.62673 -182.4958 156.31554 -302.69994 -410.45417 0 618700 -410.45472 -410.45472 -1.1371251 8.1514108 -4.9500724 -6.6127138 -410.45472 0 618800 -410.45475 -410.45475 0.18426507 -1.1269025 3.3775959 -1.6978983 -410.45475 0 618900 -410.45475 -410.45475 2.7052386 3.451585 3.2145004 1.4496305 -410.45475 0 619000 -410.45475 -410.45475 0.41310772 0.68554591 0.33355568 0.22022156 -410.45475 0 619100 -410.45475 -410.45475 0.019484478 0.022984693 0.011949775 0.023518966 -410.45475 0 619200 -410.45475 -410.45475 0.00030664657 0.0001466756 0.00026949169 0.00050377243 -410.45475 0 619300 -410.45475 -410.45475 7.392681e-06 -1.7185559e-05 2.3012668e-05 1.6350934e-05 -410.45475 0 619400 -410.45475 -410.45475 9.7734502e-07 3.3892579e-07 3.8863422e-07 2.204475e-06 -410.45475 0 619472 -410.45475 -410.45475 3.5715024e-08 7.2108609e-08 3.3208436e-08 1.8280272e-09 -410.45475 0 Loop time of 0.707189 on 1 procs for 806 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.454172869 -410.454752637 -410.454752637 Force two-norm initial, final = 0.344288 7.32174e-11 Force max component initial, final = 0.258901 6.16754e-11 Final line search alpha, max atom move = 1 6.16754e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59357 | 0.59357 | 0.59357 | 0.0 | 83.93 Neigh | 0.01944 | 0.01944 | 0.01944 | 0.0 | 2.75 Comm | 0.022275 | 0.022275 | 0.022275 | 0.0 | 3.15 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.03 Modify | 0.00080228 | 0.00080228 | 0.00080228 | 0.0 | 0.11 Other | | 0.07091 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 Neighbor list builds = 38 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 619472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619472 -410.45898 -410.45898 -12.687374 -243.25817 210.49339 -5.2973371 -410.45898 0 619500 -410.45905 -410.45905 -5.0390948 -8.6727103 -3.0550858 -3.3894882 -410.45905 0 619600 -410.45905 -410.45905 -0.42726922 3.8675144 -3.8460955 -1.3032266 -410.45905 0 619700 -410.45905 -410.45905 -0.1548383 0.52411483 -1.1426375 0.15400771 -410.45905 0 619800 -410.45905 -410.45905 -0.30553466 0.029555204 -0.40544127 -0.54071792 -410.45905 0 619900 -410.45905 -410.45905 -0.010872791 -0.034015439 -0.0081956006 0.0095926656 -410.45905 0 620000 -410.45905 -410.45905 -0.0029639975 -0.0026717118 -0.0048960036 -0.0013242769 -410.45905 0 620100 -410.45905 -410.45905 -3.7936877e-05 -7.8938881e-05 5.9171023e-05 -9.4042774e-05 -410.45905 0 620200 -410.45905 -410.45905 1.6043971e-08 -7.3202165e-08 9.2063522e-08 2.9270556e-08 -410.45905 0 620300 -410.45905 -410.45905 9.3329504e-08 1.2174869e-07 8.6498757e-08 7.1741064e-08 -410.45905 0 620340 -410.45905 -410.45905 -4.595386e-09 3.88128e-09 -6.3698311e-09 -1.1297607e-08 -410.45905 0 Loop time of 0.717774 on 1 procs for 868 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 = -410.458980567 -410.459050704 -410.459050704 Force two-norm initial, final = 0.276211 1.59749e-11 Force max component initial, final = 0.208042 9.66196e-12 Final line search alpha, max atom move = 1 9.66196e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62071 | 0.62071 | 0.62071 | 0.0 | 86.48 Neigh | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.11 Comm | 0.022055 | 0.022055 | 0.022055 | 0.0 | 3.07 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.03 Modify | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 0.12 Other | | 0.07317 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 620340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620340 -410.4396 -410.4396 66.033733 -294.1736 247.91821 244.35659 -410.4396 0 620400 -410.43996 -410.43996 -3.9950618 1.1522916 -11.28988 -1.8475973 -410.43996 0 620500 -410.43997 -410.43997 0.84434727 0.71595839 0.51098091 1.3061025 -410.43997 0 620600 -410.43997 -410.43997 0.010684014 0.0020757718 0.019266197 0.010710072 -410.43997 0 620700 -410.43997 -410.43997 0.00010403272 -0.00063721997 0.0026800625 -0.0017307443 -410.43997 0 620800 -410.43997 -410.43997 -0.00063100053 -0.00034869127 -0.00078978921 -0.00075452112 -410.43997 0 620900 -410.43997 -410.43997 8.2417382e-08 -1.2377649e-08 -7.4807955e-08 3.3443775e-07 -410.43997 0 620982 -410.43997 -410.43997 2.4852343e-08 3.8651427e-08 -1.7081645e-08 5.2987245e-08 -410.43997 0 Loop time of 0.480899 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 = -410.439600125 -410.439967657 -410.439967657 Force two-norm initial, final = 0.396435 5.81286e-11 Force max component initial, final = 0.251584 4.53126e-11 Final line search alpha, max atom move = 1 4.53126e-11 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41033 | 0.41033 | 0.41033 | 0.0 | 85.33 Neigh | 0.0080774 | 0.0080774 | 0.0080774 | 0.0 | 1.68 Comm | 0.015712 | 0.015712 | 0.015712 | 0.0 | 3.27 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.11 Other | | 0.04614 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 Neighbor list builds = 22 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 620982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620982 -410.40232 -410.40232 117.71037 -328.76362 263.43703 418.45769 -410.40232 0 621000 -410.40319 -410.40319 80.227933 128.04406 45.748058 66.891686 -410.40319 0 621100 -410.40329 -410.40329 2.5522872 1.9407254 3.745943 1.9701932 -410.40329 0 621200 -410.40329 -410.40329 1.7179302 2.0851413 0.66752794 2.4011214 -410.40329 0 621300 -410.40329 -410.40329 0.49143845 0.6675281 0.21589983 0.59088741 -410.40329 0 621400 -410.40329 -410.40329 0.14819198 0.10784246 0.18748301 0.14925049 -410.40329 0 621500 -410.40329 -410.40329 0.00015922425 0.0014329396 -0.0024444858 0.0014892189 -410.40329 0 621600 -410.40329 -410.40329 2.4248497e-05 2.6347092e-05 2.0216773e-05 2.6181625e-05 -410.40329 0 621700 -410.40329 -410.40329 1.2548922e-08 -5.1107511e-07 4.4448175e-07 1.0424012e-07 -410.40329 0 621756 -410.40329 -410.40329 8.5190779e-08 4.5132332e-08 8.0614857e-08 1.2982515e-07 -410.40329 0 Loop time of 0.658559 on 1 procs for 774 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.402323033 -410.403293675 -410.403293675 Force two-norm initial, final = 0.523384 1.38889e-10 Force max component initial, final = 0.357892 1.11022e-10 Final line search alpha, max atom move = 1 1.11022e-10 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55343 | 0.55343 | 0.55343 | 0.0 | 84.04 Neigh | 0.016665 | 0.016665 | 0.016665 | 0.0 | 2.53 Comm | 0.020943 | 0.020943 | 0.020943 | 0.0 | 3.18 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.12 Other | | 0.0666 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 621756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621756 -410.3543 -410.3543 148.98309 -334.72177 259.7828 521.88823 -410.3543 0 621800 -410.3557 -410.3557 -34.211197 -20.425058 -10.640077 -71.568456 -410.3557 0 621900 -410.35575 -410.35575 1.3734776 1.6146974 2.0609022 0.44483307 -410.35575 0 622000 -410.35575 -410.35575 0.51500823 -0.86808205 1.4957304 0.91737636 -410.35575 0 622100 -410.35575 -410.35575 0.026551266 0.10823728 -0.0016122991 -0.026971182 -410.35575 0 622200 -410.35575 -410.35575 0.00049883446 -0.0011051045 0.0024173259 0.00018428194 -410.35575 0 622273 -410.35575 -410.35575 -5.6736268e-05 0.00040336202 -0.00070777078 0.00013419996 -410.35575 0 Loop time of 0.429909 on 1 procs for 517 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 = -410.354296671 -410.355752255 -410.355752255 Force two-norm initial, final = 0.596593 7.0834e-07 Force max component initial, final = 0.44639 6.05344e-07 Final line search alpha, max atom move = 1 6.05344e-07 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35224 | 0.35224 | 0.35224 | 0.0 | 81.93 Neigh | 0.0219 | 0.0219 | 0.0219 | 0.0 | 5.09 Comm | 0.014206 | 0.014206 | 0.014206 | 0.0 | 3.30 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.11 Other | | 0.04098 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 622273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622273 -410.30228 -410.30228 170.77887 -300.16303 241.19291 571.30674 -410.30228 0 622300 -410.30385 -410.30385 -6.4226232 -13.415912 -17.813542 11.961584 -410.30385 0 622400 -410.30394 -410.30394 1.9798072 1.6841155 1.7262195 2.5290867 -410.30394 0 622500 -410.30394 -410.30394 0.0038529317 0.0059258238 0.0018159723 0.0038169989 -410.30394 0 622600 -410.30394 -410.30394 -0.00050340058 -0.00070060976 -0.00096887146 0.0001592795 -410.30394 0 622700 -410.30394 -410.30394 -6.1511784e-08 1.1699734e-07 1.8282895e-08 -3.1981559e-07 -410.30394 0 622777 -410.30394 -410.30394 7.3828166e-09 9.3759298e-09 -4.5832364e-09 1.7355756e-08 -410.30394 0 Loop time of 0.414822 on 1 procs for 504 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 = -410.302277916 -410.303937064 -410.303937064 Force two-norm initial, final = 0.613745 1.7824e-11 Force max component initial, final = 0.48871 1.48447e-11 Final line search alpha, max atom move = 1 1.48447e-11 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34059 | 0.34059 | 0.34059 | 0.0 | 82.10 Neigh | 0.020591 | 0.020591 | 0.020591 | 0.0 | 4.96 Comm | 0.013655 | 0.013655 | 0.013655 | 0.0 | 3.29 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.11 Other | | 0.03944 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 622777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622777 -410.25202 -410.25202 189.89541 -219.06231 212.18158 576.56698 -410.25202 0 622800 -410.2535 -410.2535 72.281337 51.097066 131.37601 34.370931 -410.2535 0 622900 -410.2536 -410.2536 -2.8503215 2.1410252 0.92450543 -11.616495 -410.2536 0 623000 -410.2536 -410.2536 1.1856451 -1.5097827 3.8073313 1.2593867 -410.2536 0 623100 -410.2536 -410.2536 -0.75915587 0.55498056 0.2338782 -3.0663264 -410.2536 0 623200 -410.2536 -410.2536 -0.10878092 -0.033007303 -0.17733531 -0.11600014 -410.2536 0 623300 -410.2536 -410.2536 -0.024874791 -0.044426876 0.017698499 -0.047895997 -410.2536 0 623400 -410.2536 -410.2536 -0.018043732 -0.040877074 0.00021794275 -0.013472063 -410.2536 0 623500 -410.2536 -410.2536 -4.7413428e-05 -7.4182308e-05 0.00081075039 -0.00087880836 -410.2536 0 623600 -410.2536 -410.2536 -4.3188819e-08 -2.7076437e-07 7.9122587e-08 6.2075321e-08 -410.2536 0 623681 -410.2536 -410.2536 1.5370009e-08 2.9675296e-08 1.5414002e-08 1.02073e-09 -410.2536 0 Loop time of 0.735215 on 1 procs for 904 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.252016821 -410.253602475 -410.253602475 Force two-norm initial, final = 0.582487 2.92773e-11 Force max component initial, final = 0.493271 2.53965e-11 Final line search alpha, max atom move = 1 2.53965e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61773 | 0.61773 | 0.61773 | 0.0 | 84.02 Neigh | 0.020382 | 0.020382 | 0.020382 | 0.0 | 2.77 Comm | 0.024397 | 0.024397 | 0.024397 | 0.0 | 3.32 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00086713 | 0.00086713 | 0.00086713 | 0.0 | 0.12 Other | | 0.07166 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 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 : 623681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623681 -410.20793 -410.20793 202.51518 -109.10365 177.03505 539.61413 -410.20793 0 623700 -410.20908 -410.20908 124.14806 122.41428 82.01616 168.01373 -410.20908 0 623800 -410.20923 -410.20923 7.4433327 10.890516 6.8281795 4.6113028 -410.20923 0 623900 -410.20923 -410.20923 1.0090113 0.20132728 1.107438 1.7182688 -410.20923 0 624000 -410.20923 -410.20923 0.070359952 0.15250466 0.039387528 0.019187666 -410.20923 0 624072 -410.20923 -410.20923 0.00021229335 -0.004671689 -0.0052304394 0.010539008 -410.20923 0 Loop time of 0.315675 on 1 procs for 391 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.207926444 -410.209228082 -410.209228082 Force two-norm initial, final = 0.516991 1.32868e-05 Force max component initial, final = 0.461721 9.01712e-06 Final line search alpha, max atom move = 1 9.01712e-06 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2563 | 0.2563 | 0.2563 | 0.0 | 81.19 Neigh | 0.019058 | 0.019058 | 0.019058 | 0.0 | 6.04 Comm | 0.010593 | 0.010593 | 0.010593 | 0.0 | 3.36 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.03 Modify | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.11 Other | | 0.0293 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 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 : 624072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624072 -410.17302 -410.17302 198.25195 -4.4288689 138.01594 461.16877 -410.17302 0 624100 -410.17386 -410.17386 0.92211993 5.8000605 -5.2141121 2.1804114 -410.17386 0 624200 -410.17392 -410.17392 -0.28079388 -0.42531243 0.15252194 -0.56959116 -410.17392 0 624300 -410.17392 -410.17392 -0.013974805 -0.046983604 0.049611156 -0.044551968 -410.17392 0 624400 -410.17392 -410.17392 0.00024881642 0.00055260678 -6.6878351e-05 0.00026072083 -410.17392 0 624500 -410.17392 -410.17392 9.3831111e-07 7.1739111e-07 7.5000301e-07 1.3475392e-06 -410.17392 0 624557 -410.17392 -410.17392 4.6443638e-09 1.6410843e-09 7.7431822e-09 4.548825e-09 -410.17392 0 Loop time of 0.431281 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 = -410.173022565 -410.173917595 -410.173917595 Force two-norm initial, final = 0.429666 9.631e-12 Force max component initial, final = 0.394659 6.62744e-12 Final line search alpha, max atom move = 1 6.62744e-12 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34986 | 0.34986 | 0.34986 | 0.0 | 81.12 Neigh | 0.024442 | 0.024442 | 0.024442 | 0.0 | 5.67 Comm | 0.014163 | 0.014163 | 0.014163 | 0.0 | 3.28 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.11 Other | | 0.04227 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 624557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624557 -410.14909 -410.14909 163.55755 51.542578 94.21643 344.91364 -410.14909 0 624600 -410.14954 -410.14954 -1.2754464 -1.9519457 -8.7724955 6.898102 -410.14954 0 624700 -410.14955 -410.14955 -0.91522143 -1.1247002 -2.6737473 1.0527832 -410.14955 0 624800 -410.14955 -410.14955 -1.1177917 0.69517568 -3.8991065 -0.14944427 -410.14955 0 624900 -410.14955 -410.14955 -0.84771438 -0.12430436 -0.7470096 -1.6718292 -410.14955 0 625000 -410.14955 -410.14955 0.0079553135 0.038221206 -0.014080037 -0.00027522869 -410.14955 0 625100 -410.14955 -410.14955 0.00035901177 0.00027530538 0.0003610691 0.00044066084 -410.14955 0 625200 -410.14955 -410.14955 1.624612e-07 -9.334998e-07 -1.9385654e-06 3.3594489e-06 -410.14955 0 625300 -410.14955 -410.14955 6.4858756e-09 4.1458157e-07 -4.4253628e-07 4.7412341e-08 -410.14955 0 625400 -410.14955 -410.14955 -6.2461492e-09 -1.5765001e-08 3.2771392e-09 -6.2505859e-09 -410.14955 0 625418 -410.14955 -410.14955 -1.2375095e-08 -3.0935375e-09 -2.1691305e-08 -1.2340441e-08 -410.14955 0 Loop time of 0.715436 on 1 procs for 861 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.149087466 -410.149552271 -410.149552271 Force two-norm initial, final = 0.320736 2.19744e-11 Force max component initial, final = 0.295215 1.85684e-11 Final line search alpha, max atom move = 1 1.85684e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60961 | 0.60961 | 0.60961 | 0.0 | 85.21 Neigh | 0.0099936 | 0.0099936 | 0.0099936 | 0.0 | 1.40 Comm | 0.022609 | 0.022609 | 0.022609 | 0.0 | 3.16 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00085688 | 0.00085688 | 0.00085688 | 0.0 | 0.12 Other | | 0.07222 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 625418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625418 -410.13692 -410.13692 98.825584 47.845355 45.387223 203.24418 -410.13692 0 625500 -410.13705 -410.13705 1.6384599 3.5887045 3.464848 -2.1381727 -410.13705 0 625600 -410.13706 -410.13706 2.7913328 -0.58435297 4.3282648 4.6300866 -410.13706 0 625700 -410.13706 -410.13706 0.13069433 0.067568583 0.26192878 0.062585621 -410.13706 0 625800 -410.13706 -410.13706 0.0019977034 -0.022513222 0.021835953 0.0066703795 -410.13706 0 625900 -410.13706 -410.13706 1.5651762e-05 7.484086e-05 4.1732461e-05 -6.9618035e-05 -410.13706 0 626000 -410.13706 -410.13706 3.3998476e-06 3.7418135e-06 3.4080641e-06 3.0496651e-06 -410.13706 0 626082 -410.13706 -410.13706 1.1422275e-07 -6.5614948e-08 2.9977747e-07 1.0850574e-07 -410.13706 0 Loop time of 0.565585 on 1 procs for 664 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 = -410.136920026 -410.137056423 -410.137056423 Force two-norm initial, final = 0.18784 2.89477e-10 Force max component initial, final = 0.17398 2.56639e-10 Final line search alpha, max atom move = 1 2.56639e-10 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48132 | 0.48132 | 0.48132 | 0.0 | 85.10 Neigh | 0.010072 | 0.010072 | 0.010072 | 0.0 | 1.78 Comm | 0.017508 | 0.017508 | 0.017508 | 0.0 | 3.10 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.02 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.11 Other | | 0.05592 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 27 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 626082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626082 -410.13659 -410.13659 19.720883 12.931786 -5.0708443 51.301706 -410.13659 0 626100 -410.1366 -410.1366 7.274252 2.5115484 13.803028 5.5081797 -410.1366 0 626200 -410.1366 -410.1366 1.4614019 2.5219042 0.10534099 1.7569604 -410.1366 0 626300 -410.1366 -410.1366 0.11053213 -0.04700559 0.34503146 0.033570524 -410.1366 0 626400 -410.1366 -410.1366 0.27183346 0.45651675 0.05577602 0.30320761 -410.1366 0 626500 -410.1366 -410.1366 0.00020239675 -0.0027266179 0.0023535891 0.00098021909 -410.1366 0 626600 -410.1366 -410.1366 2.6380966e-07 -5.1567211e-07 -5.8931232e-07 1.8964134e-06 -410.1366 0 626700 -410.1366 -410.1366 -6.5068715e-09 2.1411086e-09 -1.7195795e-08 -4.4659283e-09 -410.1366 0 626711 -410.1366 -410.1366 2.7944364e-09 7.9232715e-10 8.6399113e-09 -1.0489293e-09 -410.1366 0 Loop time of 0.618528 on 1 procs for 629 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.136589944 -410.13660428 -410.13660428 Force two-norm initial, final = 0.0480267 1.75663e-11 Force max component initial, final = 0.0439184 7.39666e-12 Final line search alpha, max atom move = 1 7.39666e-12 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53423 | 0.53423 | 0.53423 | 0.0 | 86.37 Neigh | 0.0039182 | 0.0039182 | 0.0039182 | 0.0 | 0.63 Comm | 0.015534 | 0.015534 | 0.015534 | 0.0 | 2.51 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.09 Other | | 0.06416 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 626711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626711 -410.14771 -410.14771 -57.157958 -18.036178 -52.724148 -100.71355 -410.14771 0 626800 -410.14784 -410.14784 -0.09572092 -0.44416697 -0.070642902 0.22764711 -410.14784 0 626900 -410.14784 -410.14784 0.097308644 0.11271569 0.019876304 0.15933393 -410.14784 0 627000 -410.14784 -410.14784 0.32893796 0.15573616 0.46454135 0.36653638 -410.14784 0 627100 -410.14784 -410.14784 0.017257563 0.071372791 -0.032773246 0.013173143 -410.14784 0 627200 -410.14784 -410.14784 5.3296439e-06 9.031517e-05 -9.3934585e-06 -6.493278e-05 -410.14784 0 627268 -410.14784 -410.14784 -1.1700669e-06 -1.9014865e-05 1.3921059e-05 1.5836056e-06 -410.14784 0 Loop time of 0.458558 on 1 procs for 557 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 = -410.147712576 -410.147841805 -410.147841805 Force two-norm initial, final = 0.111512 2.17099e-08 Force max component initial, final = 0.08622 1.62778e-08 Final line search alpha, max atom move = 1 1.62778e-08 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38998 | 0.38998 | 0.38998 | 0.0 | 85.05 Neigh | 0.0065873 | 0.0065873 | 0.0065873 | 0.0 | 1.44 Comm | 0.01446 | 0.01446 | 0.01446 | 0.0 | 3.15 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 0.12 Other | | 0.04687 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 627268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627268 -410.16955 -410.16955 -115.88774 -9.3730841 -94.574429 -243.71572 -410.16955 0 627300 -410.16997 -410.16997 16.355898 7.6481381 46.858566 -5.4390093 -410.16997 0 627400 -410.16999 -410.16999 -0.70407901 3.9338997 -6.9649371 0.91880039 -410.16999 0 627500 -410.16999 -410.16999 0.1177938 -0.36446842 -1.2168905 1.9347403 -410.16999 0 627600 -410.16999 -410.16999 0.72003356 -0.35096197 0.56031957 1.9507431 -410.16999 0 627700 -410.16999 -410.16999 0.0075174999 0.01661136 0.015490216 -0.0095490761 -410.16999 0 627789 -410.16999 -410.16999 -0.0020184871 -0.0065361307 -0.0097165262 0.010197196 -410.16999 0 Loop time of 0.5837 on 1 procs for 521 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.169552758 -410.169991218 -410.169991218 Force two-norm initial, final = 0.24147 1.51038e-05 Force max component initial, final = 0.208633 8.72929e-06 Final line search alpha, max atom move = 1 8.72929e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49909 | 0.49909 | 0.49909 | 0.0 | 85.50 Neigh | 0.017323 | 0.017323 | 0.017323 | 0.0 | 2.97 Comm | 0.014572 | 0.014572 | 0.014572 | 0.0 | 2.50 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 0.09 Other | | 0.05208 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 627789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627789 -410.201 -410.201 -149.19619 51.790109 -130.82037 -368.5583 -410.201 0 627800 -410.20173 -410.20173 8.963859 -41.46839 34.23075 34.129217 -410.20173 0 627900 -410.20185 -410.20185 -4.4336126 -1.7716837 -29.901881 18.372727 -410.20185 0 628000 -410.20185 -410.20185 -0.71225711 -0.064464388 0.014927485 -2.0872344 -410.20185 0 628100 -410.20185 -410.20185 -1.1240771 0.2562071 -1.8016198 -1.8268187 -410.20185 0 628200 -410.20185 -410.20185 -0.097528981 -0.2262543 -0.11839128 0.052058632 -410.20185 0 628300 -410.20185 -410.20185 -0.0074869409 -0.011210964 -0.0034407808 -0.0078090783 -410.20185 0 628320 -410.20185 -410.20185 -0.00034130396 -1.2805991e-05 -0.00051031575 -0.00050079013 -410.20185 0 Loop time of 0.46186 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 = -410.201001133 -410.201854384 -410.201854384 Force two-norm initial, final = 0.358734 1.32701e-06 Force max component initial, final = 0.315475 4.36771e-07 Final line search alpha, max atom move = 1 4.36771e-07 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36987 | 0.36987 | 0.36987 | 0.0 | 80.08 Neigh | 0.031278 | 0.031278 | 0.031278 | 0.0 | 6.77 Comm | 0.015696 | 0.015696 | 0.015696 | 0.0 | 3.40 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.03 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.11 Other | | 0.04437 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 628320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628320 -410.24039 -410.24039 -166.01128 135.21696 -164.34005 -468.91074 -410.24039 0 628400 -410.24165 -410.24165 -4.1301733 -2.7820944 -8.3635451 -1.2448805 -410.24165 0 628500 -410.24167 -410.24167 -0.56096767 0.047523119 -1.4447204 -0.28570573 -410.24167 0 628600 -410.24167 -410.24167 -1.0453735 -1.047838 -2.7952109 0.70692841 -410.24167 0 628700 -410.24167 -410.24167 0.13051197 -0.4357237 0.3945814 0.43267822 -410.24167 0 628800 -410.24167 -410.24167 0.0045957779 0.017763347 -0.0012533086 -0.002722705 -410.24167 0 628881 -410.24167 -410.24167 0.00034035602 7.0519893e-05 0.0012064641 -0.00025591592 -410.24167 0 Loop time of 0.854388 on 1 procs for 561 steps with 116 atoms 54.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.240386673 -410.241668476 -410.241668476 Force two-norm initial, final = 0.463505 1.0645e-06 Force max component initial, final = 0.401323 1.03247e-06 Final line search alpha, max atom move = 1 1.03247e-06 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73877 | 0.73877 | 0.73877 | 0.0 | 86.47 Neigh | 0.025827 | 0.025827 | 0.025827 | 0.0 | 3.02 Comm | 0.015372 | 0.015372 | 0.015372 | 0.0 | 1.80 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.07 Other | | 0.07373 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 628881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628881 -410.28511 -410.28511 -173.55023 209.53396 -196.018 -534.16666 -410.28511 0 628900 -410.28655 -410.28655 -24.541406 -1.7525509 -79.624499 7.7528331 -410.28655 0 629000 -410.28672 -410.28672 2.5102064 3.289848 2.5085857 1.7321856 -410.28672 0 629100 -410.28672 -410.28672 -0.18745801 -0.20847338 -0.16902946 -0.18487117 -410.28672 0 629200 -410.28672 -410.28672 -6.5197529e-05 -0.0020157617 -0.00039572269 0.0022158919 -410.28672 0 629281 -410.28672 -410.28672 -1.8600146e-07 7.8350316e-06 -8.2254854e-06 -1.6755051e-07 -410.28672 0 Loop time of 0.693501 on 1 procs for 400 steps with 116 atoms 53.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.285113599 -410.28671907 -410.28671907 Force two-norm initial, final = 0.541872 1.08677e-08 Force max component initial, final = 0.457106 7.03836e-09 Final line search alpha, max atom move = 1 7.03836e-09 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56903 | 0.56903 | 0.56903 | 0.0 | 82.05 Neigh | 0.024008 | 0.024008 | 0.024008 | 0.0 | 3.46 Comm | 0.029054 | 0.029054 | 0.029054 | 0.0 | 4.19 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00043821 | 0.00043821 | 0.00043821 | 0.0 | 0.06 Other | | 0.07088 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 629281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629281 -410.33123 -410.33123 -170.36117 259.62772 -223.38765 -547.32357 -410.33123 0 629300 -410.3327 -410.3327 143.4443 175.42354 157.16039 97.748954 -410.3327 0 629400 -410.33289 -410.33289 -0.52600706 1.8957698 -13.819486 10.345695 -410.33289 0 629500 -410.33289 -410.33289 -0.15352858 1.1704324 0.82951895 -2.460537 -410.33289 0 629571 -410.33289 -410.33289 0.0014292704 -0.0031274657 -0.0053092929 0.01272457 -410.33289 0 Loop time of 0.300481 on 1 procs for 290 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.331227599 -410.332892682 -410.332892682 Force two-norm initial, final = 0.57392 2.87989e-05 Force max component initial, final = 0.468293 1.08887e-05 Final line search alpha, max atom move = 1 1.08887e-05 Iterations, force evaluations = 290 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22129 | 0.22129 | 0.22129 | 0.0 | 73.64 Neigh | 0.039598 | 0.039598 | 0.039598 | 0.0 | 13.18 Comm | 0.010953 | 0.010953 | 0.010953 | 0.0 | 3.65 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.03 Modify | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.11 Other | | 0.02823 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 629571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629571 -410.37306 -410.37306 -146.44443 287.96919 -241.10326 -486.19923 -410.37306 0 629600 -410.37428 -410.37428 -1.2657706 -21.011511 -0.96273601 18.176936 -410.37428 0 629700 -410.37439 -410.37439 3.0573985 10.234183 -2.2505908 1.1886033 -410.37439 0 629800 -410.37439 -410.37439 -1.5081759 -2.7693067 -1.3030727 -0.45214836 -410.37439 0 629900 -410.37439 -410.37439 -0.87857148 -1.1821007 0.5371632 -1.990777 -410.37439 0 630000 -410.37439 -410.37439 -0.021197133 -0.024412918 -0.027986736 -0.011191746 -410.37439 0 630100 -410.37439 -410.37439 -0.00017818764 -0.0023163988 0.0022579809 -0.00047614501 -410.37439 0 630200 -410.37439 -410.37439 -1.3460638e-05 1.351541e-05 -0.00010404485 5.0147526e-05 -410.37439 0 630300 -410.37439 -410.37439 -4.6202339e-06 -2.6578925e-06 -6.6026943e-06 -4.6001149e-06 -410.37439 0 630358 -410.37439 -410.37439 -2.8778255e-09 -8.8314807e-09 -8.2456536e-09 8.4436577e-09 -410.37439 0 Loop time of 0.900486 on 1 procs for 787 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.373064867 -410.374394921 -410.374394921 Force two-norm initial, final = 0.54308 2.20199e-11 Force max component initial, final = 0.41593 7.55189e-12 Final line search alpha, max atom move = 1 7.55189e-12 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70832 | 0.70832 | 0.70832 | 0.0 | 78.66 Neigh | 0.072132 | 0.072132 | 0.072132 | 0.0 | 8.01 Comm | 0.025938 | 0.025938 | 0.025938 | 0.0 | 2.88 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.00091577 | 0.00091577 | 0.00091577 | 0.0 | 0.10 Other | | 0.09299 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 86 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 : 630358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630358 -410.40346 -410.40346 -93.537224 298.35047 -243.87752 -335.08462 -410.40346 0 630400 -410.40412 -410.40412 -7.224441 -25.152968 -14.444398 17.924042 -410.40412 0 630500 -410.40414 -410.40414 1.2204415 1.6202198 0.27228673 1.7688179 -410.40414 0 630600 -410.40414 -410.40414 1.1797176 2.7136506 0.60354067 0.22196165 -410.40414 0 630700 -410.40414 -410.40414 0.27761345 0.51190667 0.19133963 0.12959404 -410.40414 0 630800 -410.40414 -410.40414 -0.013765965 -0.039696008 -0.020206909 0.018605021 -410.40414 0 630900 -410.40414 -410.40414 0.0099810586 0.031946065 0.013279698 -0.015282587 -410.40414 0 631000 -410.40414 -410.40414 -1.8674201e-05 1.9401299e-05 -2.6158935e-05 -4.9264969e-05 -410.40414 0 631100 -410.40414 -410.40414 -9.1756767e-09 -1.7802092e-07 2.294562e-07 -7.8962316e-08 -410.40414 0 631123 -410.40414 -410.40414 2.5230283e-09 2.7284396e-08 1.6731554e-08 -3.6446865e-08 -410.40414 0 Loop time of 0.859366 on 1 procs for 765 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 = -410.403461184 -410.404143113 -410.404143113 Force two-norm initial, final = 0.44716 5.57592e-11 Force max component initial, final = 0.286617 3.11784e-11 Final line search alpha, max atom move = 1 3.11784e-11 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69224 | 0.69224 | 0.69224 | 0.0 | 80.55 Neigh | 0.045739 | 0.045739 | 0.045739 | 0.0 | 5.32 Comm | 0.023152 | 0.023152 | 0.023152 | 0.0 | 2.69 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.03 Modify | 0.00088239 | 0.00088239 | 0.00088239 | 0.0 | 0.10 Other | | 0.09713 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 631123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631123 -410.41489 -410.41489 -11.974429 287.83592 -226.75795 -97.001258 -410.41489 0 631200 -410.41502 -410.41502 -3.6039423 -5.3745811 -2.9207257 -2.5165201 -410.41502 0 631300 -410.41502 -410.41502 -4.9319473 -3.8254148 -4.918527 -6.0519002 -410.41502 0 631400 -410.41503 -410.41503 0.022061593 -0.64723194 0.23086061 0.4825561 -410.41503 0 631500 -410.41503 -410.41503 -2.4735885e-05 -0.0060842077 -0.00087861659 0.0068886166 -410.41503 0 631600 -410.41503 -410.41503 8.0792364e-06 -2.8256579e-05 -9.740368e-05 0.00014989797 -410.41503 0 631700 -410.41503 -410.41503 7.5018771e-07 8.9556946e-07 6.6784502e-07 6.8714866e-07 -410.41503 0 631796 -410.41503 -410.41503 -2.4166862e-08 -2.1430699e-08 -4.152314e-08 -9.5467478e-09 -410.41503 0 Loop time of 0.622355 on 1 procs for 673 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 = -410.414890957 -410.415027717 -410.415027717 Force two-norm initial, final = 0.326183 4.09283e-11 Force max component initial, final = 0.246182 3.55208e-11 Final line search alpha, max atom move = 1 3.55208e-11 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51942 | 0.51942 | 0.51942 | 0.0 | 83.46 Neigh | 0.015958 | 0.015958 | 0.015958 | 0.0 | 2.56 Comm | 0.019642 | 0.019642 | 0.019642 | 0.0 | 3.16 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00079155 | 0.00079155 | 0.00079155 | 0.0 | 0.13 Other | | 0.06643 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 631796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631796 -410.40162 -410.40162 88.176651 252.7882 -189.72091 201.46267 -410.40162 0 631800 -410.40173 -410.40173 -309.93709 -385.44658 -384.10519 -160.25949 -410.40173 0 631900 -410.40189 -410.40189 0.062015433 -3.0345677 -0.63052051 3.8511345 -410.40189 0 632000 -410.40189 -410.40189 0.085123444 0.17679104 0.0853693 -0.0067900098 -410.40189 0 632100 -410.40189 -410.40189 0.0019133836 0.0092070535 -0.017613525 0.014146622 -410.40189 0 632200 -410.40189 -410.40189 0.0065186287 -0.0021632517 0.015592657 0.0061264804 -410.40189 0 632300 -410.40189 -410.40189 2.8804252e-07 -1.0897533e-06 -1.7614072e-06 3.715288e-06 -410.40189 0 632400 -410.40189 -410.40189 -8.738056e-08 4.8188922e-09 -1.6066839e-07 -1.0629218e-07 -410.40189 0 632469 -410.40189 -410.40189 1.1344674e-09 1.5413595e-09 1.3952939e-09 4.6674886e-10 -410.40189 0 Loop time of 0.658367 on 1 procs for 673 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 = -410.40162169 -410.401893468 -410.401893468 Force two-norm initial, final = 0.326367 2.5067e-12 Force max component initial, final = 0.216203 1.31816e-12 Final line search alpha, max atom move = 1 1.31816e-12 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54237 | 0.54237 | 0.54237 | 0.0 | 82.38 Neigh | 0.017838 | 0.017838 | 0.017838 | 0.0 | 2.71 Comm | 0.032415 | 0.032415 | 0.032415 | 0.0 | 4.92 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00075769 | 0.00075769 | 0.00075769 | 0.0 | 0.12 Other | | 0.06483 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 Neighbor list builds = 36 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 : 632469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632469 -410.36196 -410.36196 189.13781 192.48364 -139.67966 514.60945 -410.36196 0 632500 -410.36327 -410.36327 1.4536157 -1.123388 0.60674429 4.8774907 -410.36327 0 632600 -410.36334 -410.36334 0.097301536 0.20933436 -0.092745504 0.17531575 -410.36334 0 632700 -410.36334 -410.36334 0.13562184 0.19795584 0.10607446 0.10283521 -410.36334 0 632800 -410.36334 -410.36334 0.00027319188 -0.0021657758 0.0020539466 0.00093140481 -410.36334 0 632900 -410.36334 -410.36334 4.1314235e-07 4.0046396e-07 4.304144e-07 4.085487e-07 -410.36334 0 633000 -410.36334 -410.36334 -3.7569031e-08 -7.2393077e-08 -2.739133e-08 -1.2922686e-08 -410.36334 0 633081 -410.36334 -410.36334 1.6685795e-09 2.6500206e-09 1.8371298e-09 5.1858826e-10 -410.36334 0 Loop time of 0.561068 on 1 procs for 612 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.361963402 -410.363336272 -410.363336272 Force two-norm initial, final = 0.507242 3.42187e-12 Force max component initial, final = 0.440163 2.26688e-12 Final line search alpha, max atom move = 1 2.26688e-12 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46061 | 0.46061 | 0.46061 | 0.0 | 82.09 Neigh | 0.021989 | 0.021989 | 0.021989 | 0.0 | 3.92 Comm | 0.018852 | 0.018852 | 0.018852 | 0.0 | 3.36 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.11 Other | | 0.05885 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 633081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633081 -410.29897 -410.29897 273.15048 113.30122 -86.520487 792.67071 -410.29897 0 633100 -410.30182 -410.30182 -33.625099 178.48837 -272.36377 -6.9998949 -410.30182 0 633200 -410.30209 -410.30209 1.436938 4.031947 -0.15045395 0.42932107 -410.30209 0 633300 -410.3021 -410.3021 0.59314961 0.088064378 1.3380283 0.35335616 -410.3021 0 633400 -410.3021 -410.3021 0.20425793 0.15283374 0.46440998 -0.0044699453 -410.3021 0 633500 -410.3021 -410.3021 0.012737414 0.022768833 0.036668345 -0.021224937 -410.3021 0 633501 -410.3021 -410.3021 -0.0023271734 0.010114913 -0.097772015 0.080675582 -410.3021 0 Loop time of 0.499297 on 1 procs for 420 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.298969876 -410.302095718 -410.302095718 Force two-norm initial, final = 0.726595 0.000124489 Force max component initial, final = 0.678098 8.36651e-05 Final line search alpha, max atom move = 1 8.36651e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37651 | 0.37651 | 0.37651 | 0.0 | 75.41 Neigh | 0.021761 | 0.021761 | 0.021761 | 0.0 | 4.36 Comm | 0.013343 | 0.013343 | 0.013343 | 0.0 | 2.67 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.09 Other | | 0.08716 | | | 17.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 633501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633501 -410.21899 -410.21899 328.242 25.686725 -40.457079 999.49635 -410.21899 0 633600 -410.22383 -410.22383 0.46721616 0.00059802655 -2.1146211 3.5156716 -410.22383 0 633700 -410.22384 -410.22384 2.8334855 4.1099729 0.22854259 4.161941 -410.22384 0 633800 -410.22384 -410.22384 -0.080640914 -0.039577583 -0.031669888 -0.17067527 -410.22384 0 633900 -410.22384 -410.22384 0.0077066446 0.01338288 0.0025479969 0.0071890568 -410.22384 0 634000 -410.22384 -410.22384 -1.473411e-10 4.2273794e-08 -4.7037846e-08 4.3220279e-09 -410.22384 0 634071 -410.22384 -410.22384 6.2884985e-09 1.307462e-08 8.5112497e-09 -2.7203741e-09 -410.22384 0 Loop time of 0.54987 on 1 procs for 570 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 = -410.218994109 -410.223836433 -410.223836433 Force two-norm initial, final = 0.905001 1.46684e-11 Force max component initial, final = 0.855208 1.11916e-11 Final line search alpha, max atom move = 1 1.11916e-11 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43757 | 0.43757 | 0.43757 | 0.0 | 79.58 Neigh | 0.032378 | 0.032378 | 0.032378 | 0.0 | 5.89 Comm | 0.018788 | 0.018788 | 0.018788 | 0.0 | 3.42 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00065136 | 0.00065136 | 0.00065136 | 0.0 | 0.12 Other | | 0.06039 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 634071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634071 -410.1293 -410.1293 351.62179 -60.194181 -9.6276729 1124.6872 -410.1293 0 634100 -410.13487 -410.13487 -94.835199 -48.383659 -136.75549 -99.366447 -410.13487 0 634200 -410.13528 -410.13528 -2.1807816 -2.9331455 0.039250729 -3.6484501 -410.13528 0 634300 -410.13528 -410.13528 0.25307997 0.26078272 0.1230371 0.37542007 -410.13528 0 634400 -410.13528 -410.13528 0.066047427 0.02120189 0.1094722 0.067468194 -410.13528 0 634500 -410.13528 -410.13528 0.00010420505 2.7046522e-05 4.5288508e-05 0.00024028013 -410.13528 0 634600 -410.13528 -410.13528 1.1999218e-08 1.8380849e-08 1.3355282e-08 4.2615231e-09 -410.13528 0 634700 -410.13528 -410.13528 -8.3323884e-09 -9.4465463e-09 -7.4974282e-09 -8.0531909e-09 -410.13528 0 634704 -410.13528 -410.13528 -2.0265653e-09 -3.9377615e-09 -3.8518461e-10 -1.7567497e-09 -410.13528 0 Loop time of 0.731921 on 1 procs for 633 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.12930144 -410.135280269 -410.135280269 Force two-norm initial, final = 1.01904 4.84281e-12 Force max component initial, final = 0.962568 3.37175e-12 Final line search alpha, max atom move = 1 3.37175e-12 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57418 | 0.57418 | 0.57418 | 0.0 | 78.45 Neigh | 0.048018 | 0.048018 | 0.048018 | 0.0 | 6.56 Comm | 0.038426 | 0.038426 | 0.038426 | 0.0 | 5.25 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00072265 | 0.00072265 | 0.00072265 | 0.0 | 0.10 Other | | 0.07042 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 634704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634704 -410.03642 -410.03642 350.83989 -132.94121 3.0932393 1182.3676 -410.03642 0 634800 -410.04277 -410.04277 -2.3341906 -6.4598355 -18.857349 18.314613 -410.04277 0 634900 -410.04282 -410.04282 3.3423838 1.5193564 0.88301644 7.6247786 -410.04282 0 635000 -410.04282 -410.04282 1.1043298 1.3088452 1.1471385 0.85700573 -410.04282 0 635100 -410.04282 -410.04282 0.4177204 0.61343356 0.37089264 0.26883502 -410.04282 0 635200 -410.04282 -410.04282 0.00011187686 6.7334502e-05 0.00059059443 -0.00032229836 -410.04282 0 635300 -410.04282 -410.04282 -5.2313716e-06 4.9799422e-05 -4.0727759e-06 -6.1420761e-05 -410.04282 0 635400 -410.04282 -410.04282 -3.3853136e-09 -2.1208554e-08 1.1199472e-08 -1.468588e-10 -410.04282 0 635492 -410.04282 -410.04282 4.1941893e-09 5.5611221e-09 3.6775585e-09 3.3438875e-09 -410.04282 0 Loop time of 0.759403 on 1 procs for 788 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.0364232 -410.042818467 -410.042818467 Force two-norm initial, final = 1.07491 9.84517e-12 Force max component initial, final = 1.01221 4.76323e-12 Final line search alpha, max atom move = 1 4.76323e-12 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61128 | 0.61128 | 0.61128 | 0.0 | 80.49 Neigh | 0.042482 | 0.042482 | 0.042482 | 0.0 | 5.59 Comm | 0.026045 | 0.026045 | 0.026045 | 0.0 | 3.43 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00086951 | 0.00086951 | 0.00086951 | 0.0 | 0.11 Other | | 0.07858 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 Neighbor list builds = 89 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 : 635492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635492 -409.94576 -409.94576 339.44524 -176.55506 6.3020395 1188.5888 -409.94576 0 635500 -409.95047 -409.95047 307.66346 65.321727 527.20506 330.4636 -409.95047 0 635600 -409.95196 -409.95196 15.341641 8.2991554 -12.632208 50.357975 -409.95196 0 635700 -409.95197 -409.95197 -0.18836272 -0.70173707 -0.92041475 1.0570637 -409.95197 0 635800 -409.95197 -409.95197 0.013836315 -0.011058257 -0.0096826261 0.062249828 -409.95197 0 635900 -409.95197 -409.95197 0.001673989 0.0077078415 0.0099385114 -0.012624386 -409.95197 0 636000 -409.95197 -409.95197 2.0789775e-07 2.4769006e-06 -2.9917887e-06 1.1385814e-06 -409.95197 0 636097 -409.95197 -409.95197 -2.550365e-09 -1.42377e-09 -1.3694337e-09 -4.8578914e-09 -409.95197 0 Loop time of 0.588515 on 1 procs for 605 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 = -409.945764449 -409.951974633 -409.951974633 Force two-norm initial, final = 1.08272 2.39236e-11 Force max component initial, final = 1.01782 6.33978e-12 Final line search alpha, max atom move = 1 6.33978e-12 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48306 | 0.48306 | 0.48306 | 0.0 | 82.08 Neigh | 0.026568 | 0.026568 | 0.026568 | 0.0 | 4.51 Comm | 0.018969 | 0.018969 | 0.018969 | 0.0 | 3.22 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.12 Other | | 0.0591 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 59 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 : 636097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636097 -409.92778 -409.92778 106.95287 38.385934 -71.575645 354.04833 -409.92778 0 636100 -409.92786 -409.92786 182.91857 14.215939 153.20559 381.33417 -409.92786 0 636200 -409.92824 -409.92824 -0.61570445 -0.28256365 -0.98560574 -0.57894398 -409.92824 0 636300 -409.92825 -409.92825 0.00016872378 -0.032057298 -0.083003668 0.11556714 -409.92825 0 636400 -409.92825 -409.92825 -0.0056418114 -0.0041280633 -0.0064357457 -0.0063616252 -409.92825 0 636500 -409.92825 -409.92825 5.3592871e-07 -2.2527872e-06 3.5976426e-06 2.6293068e-07 -409.92825 0 636600 -409.92825 -409.92825 -3.1301086e-09 -2.6145189e-09 3.9488078e-09 -1.0724615e-08 -409.92825 0 636644 -409.92825 -409.92825 5.7346387e-10 -7.1701853e-09 4.1684013e-09 4.7221756e-09 -409.92825 0 Loop time of 0.643471 on 1 procs for 547 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.927777886 -409.928245006 -409.928245006 Force two-norm initial, final = 0.32235 8.55381e-12 Force max component initial, final = 0.303266 6.14229e-12 Final line search alpha, max atom move = 1 6.14229e-12 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56755 | 0.56755 | 0.56755 | 0.0 | 88.20 Neigh | 0.017133 | 0.017133 | 0.017133 | 0.0 | 2.66 Comm | 0.014407 | 0.014407 | 0.014407 | 0.0 | 2.24 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.02 Modify | 0.00049925 | 0.00049925 | 0.00049925 | 0.0 | 0.08 Other | | 0.04376 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 636644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636644 -409.83718 -409.83718 342.8196 -161.87425 10.888494 1179.4445 -409.83718 0 636700 -409.84291 -409.84291 9.6394393 6.8501416 12.609681 9.4584949 -409.84291 0 636800 -409.84302 -409.84302 0.67946209 0.52760745 0.94306625 0.56771257 -409.84302 0 636900 -409.84302 -409.84302 0.11092636 0.083166903 0.1032359 0.14637629 -409.84302 0 637000 -409.84302 -409.84302 -0.0010838297 -0.015250855 -0.01886354 0.030862906 -409.84302 0 637100 -409.84302 -409.84302 1.6072366e-07 -1.8469897e-06 -1.3503808e-06 3.6795415e-06 -409.84302 0 637179 -409.84302 -409.84302 -8.56208e-09 -1.6934678e-08 -5.4241213e-09 -3.3274408e-09 -409.84302 0 Loop time of 0.680874 on 1 procs for 535 steps with 116 atoms 65.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.837181711 -409.843016183 -409.843016183 Force two-norm initial, final = 1.06965 1.97977e-11 Force max component initial, final = 1.01037 1.45142e-11 Final line search alpha, max atom move = 1 1.45142e-11 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53547 | 0.53547 | 0.53547 | 0.0 | 78.64 Neigh | 0.064019 | 0.064019 | 0.064019 | 0.0 | 9.40 Comm | 0.015059 | 0.015059 | 0.015059 | 0.0 | 2.21 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.08 Other | | 0.06574 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 63 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 637179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637179 -409.7633 -409.7633 312.95709 -149.66291 14.917592 1073.6166 -409.7633 0 637200 -409.76754 -409.76754 -11.918744 -6.6306177 24.766121 -53.891735 -409.76754 0 637300 -409.76802 -409.76802 -0.41470592 -2.4335928 -1.9622806 3.1517556 -409.76802 0 637400 -409.76802 -409.76802 0.15745138 0.28384901 0.13433386 0.054171288 -409.76802 0 637500 -409.76802 -409.76802 0.080911409 0.15448895 -0.020784496 0.10902977 -409.76802 0 637600 -409.76802 -409.76802 0.00018135877 0.0038192785 -0.0013211453 -0.0019540569 -409.76802 0 637700 -409.76802 -409.76802 9.9954898e-05 0.00011321931 7.8555867e-05 0.00010808951 -409.76802 0 637800 -409.76802 -409.76802 1.3899786e-08 3.9647295e-09 5.3708442e-08 -1.5973813e-08 -409.76802 0 637866 -409.76802 -409.76802 -2.3230356e-10 -2.0116337e-09 3.7454328e-10 9.4017969e-10 -409.76802 0 Loop time of 0.549775 on 1 procs for 687 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 = -409.763296232 -409.768018019 -409.768018019 Force two-norm initial, final = 0.972318 8.07519e-12 Force max component initial, final = 0.919987 2.0399e-12 Final line search alpha, max atom move = 1 2.0399e-12 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45288 | 0.45288 | 0.45288 | 0.0 | 82.38 Neigh | 0.027696 | 0.027696 | 0.027696 | 0.0 | 5.04 Comm | 0.01774 | 0.01774 | 0.01774 | 0.0 | 3.23 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.10 Other | | 0.05077 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 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 : 637866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637866 -409.70125 -409.70125 271.01144 -128.49534 14.46751 927.06215 -409.70125 0 637900 -409.70457 -409.70457 -46.197216 47.16863 -44.015089 -141.74519 -409.70457 0 638000 -409.70473 -409.70473 3.7734228 6.2246606 -0.65937811 5.7549861 -409.70473 0 638100 -409.70473 -409.70473 -0.70358835 -0.91080277 -0.62054424 -0.57941804 -409.70473 0 638155 -409.70473 -409.70473 -0.035336667 -0.03138778 0.014926155 -0.089548377 -409.70473 0 Loop time of 0.416434 on 1 procs for 289 steps with 116 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.701250019 -409.704730999 -409.704730999 Force two-norm initial, final = 0.838767 0.000107964 Force max component initial, final = 0.79463 7.67481e-05 Final line search alpha, max atom move = 1 7.67481e-05 Iterations, force evaluations = 289 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3239 | 0.3239 | 0.3239 | 0.0 | 77.78 Neigh | 0.02648 | 0.02648 | 0.02648 | 0.0 | 6.36 Comm | 0.0089667 | 0.0089667 | 0.0089667 | 0.0 | 2.15 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Modify | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.06 Other | | 0.05676 | | | 13.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 638155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638155 -409.65096 -409.65096 221.77886 -99.919064 7.674676 757.58098 -409.65096 0 638200 -409.6532 -409.6532 -5.378881 -6.8865752 21.188837 -30.438905 -409.6532 0 638300 -409.65328 -409.65328 0.030186932 -0.29738207 0.88254606 -0.49460319 -409.65328 0 638400 -409.65328 -409.65328 0.019967397 -0.4567503 -0.33708494 0.85373743 -409.65328 0 638500 -409.65328 -409.65328 -0.0065104674 -0.0044576156 -0.0084740557 -0.0065997309 -409.65328 0 638600 -409.65328 -409.65328 -7.0606457e-07 -3.6105486e-05 3.5023215e-05 -1.0359233e-06 -409.65328 0 638700 -409.65328 -409.65328 1.2380454e-09 1.8873023e-09 2.9421645e-09 -1.1153308e-09 -409.65328 0 638728 -409.65328 -409.65328 2.9773023e-09 1.1233253e-09 1.6550409e-09 6.1535409e-09 -409.65328 0 Loop time of 0.453046 on 1 procs for 573 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.650956953 -409.653278913 -409.653278913 Force two-norm initial, final = 0.684628 5.82444e-12 Force max component initial, final = 0.649523 5.27539e-12 Final line search alpha, max atom move = 1 5.27539e-12 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36985 | 0.36985 | 0.36985 | 0.0 | 81.64 Neigh | 0.024624 | 0.024624 | 0.024624 | 0.0 | 5.44 Comm | 0.0152 | 0.0152 | 0.0152 | 0.0 | 3.36 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.11 Other | | 0.04279 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 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 : 638728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638728 -409.61196 -409.61196 174.29314 -59.403948 0.45595975 581.82739 -409.61196 0 638800 -409.61332 -409.61332 -14.230747 -7.5142134 -18.405644 -16.772383 -409.61332 0 638900 -409.61333 -409.61333 -1.9138369 1.6016143 -1.3198389 -6.023286 -409.61333 0 639000 -409.61333 -409.61333 -1.1846011 -1.4968709 -3.4945357 1.4376032 -409.61333 0 639100 -409.61333 -409.61333 0.2625653 0.30375911 0.2766063 0.20733048 -409.61333 0 639200 -409.61333 -409.61333 0.005534576 -0.14324175 0.13381098 0.026034491 -409.61333 0 639300 -409.61333 -409.61333 3.5716768e-06 -8.6497932e-05 0.00011582411 -1.8611145e-05 -409.61333 0 639400 -409.61333 -409.61333 9.2836103e-06 1.3187785e-05 5.4234286e-06 9.2396174e-06 -409.61333 0 639500 -409.61333 -409.61333 -2.0658357e-07 -2.72826e-07 -2.3620343e-07 -1.1072129e-07 -409.61333 0 639561 -409.61333 -409.61333 1.3642204e-09 8.5224038e-09 1.39639e-09 -5.8261326e-09 -409.61333 0 Loop time of 0.690998 on 1 procs for 833 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.611955366 -409.613333783 -409.613333783 Force two-norm initial, final = 0.524194 1.28937e-11 Force max component initial, final = 0.498942 7.30991e-12 Final line search alpha, max atom move = 1 7.30991e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57356 | 0.57356 | 0.57356 | 0.0 | 83.00 Neigh | 0.021512 | 0.021512 | 0.021512 | 0.0 | 3.11 Comm | 0.03317 | 0.03317 | 0.03317 | 0.0 | 4.80 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.11 Other | | 0.06186 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 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 : 639561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639561 -409.58435 -409.58435 127.38324 -19.197861 -3.1383727 404.48596 -409.58435 0 639600 -409.585 -409.585 -9.740132 -12.135423 -8.418741 -8.6662319 -409.585 0 639700 -409.58502 -409.58502 -0.94698845 -3.1658578 -2.5757732 2.9006657 -409.58502 0 639800 -409.58502 -409.58502 2.6555725 2.2324685 2.0688921 3.6653567 -409.58502 0 639900 -409.58502 -409.58502 0.17685528 -0.13091524 0.57962697 0.081854105 -409.58502 0 640000 -409.58502 -409.58502 0.00070524084 -0.038749196 -0.032397616 0.073262535 -409.58502 0 640100 -409.58502 -409.58502 0.019004397 0.019378644 0.018596801 0.019037747 -409.58502 0 640200 -409.58502 -409.58502 0.0007061336 0.00060628454 0.00085131403 0.00066080224 -409.58502 0 640300 -409.58502 -409.58502 1.4712941e-07 -3.0170111e-06 -2.7861148e-06 6.2445141e-06 -409.58502 0 640384 -409.58502 -409.58502 9.5121871e-10 -2.6300192e-09 1.2599093e-10 5.3576844e-09 -409.58502 0 Loop time of 0.826363 on 1 procs for 823 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 = -409.584346007 -409.585023653 -409.585023653 Force two-norm initial, final = 0.363278 6.88443e-12 Force max component initial, final = 0.346921 4.59506e-12 Final line search alpha, max atom move = 1 4.59506e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70378 | 0.70378 | 0.70378 | 0.0 | 85.17 Neigh | 0.020667 | 0.020667 | 0.020667 | 0.0 | 2.50 Comm | 0.036752 | 0.036752 | 0.036752 | 0.0 | 4.45 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 0.10 Other | | 0.06423 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 640384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640384 -409.56894 -409.56894 74.817103 4.2809589 -5.3842528 225.5546 -409.56894 0 640400 -409.56913 -409.56913 7.1607835 8.1315994 8.3206968 5.0300543 -409.56913 0 640500 -409.56916 -409.56916 4.7179127 8.4353098 4.9368077 0.78162045 -409.56916 0 640600 -409.56916 -409.56916 0.79439565 0.3998267 0.3271882 1.6561721 -409.56916 0 640700 -409.56916 -409.56916 0.86576238 1.0821232 0.92489902 0.59026497 -409.56916 0 640800 -409.56916 -409.56916 0.052953524 0.029925175 0.061890505 0.067044892 -409.56916 0 640900 -409.56916 -409.56916 0.00085686283 -0.0019048756 0.0027890293 0.0016864348 -409.56916 0 641000 -409.56916 -409.56916 5.3884375e-06 7.460144e-07 1.74907e-05 -2.071402e-06 -409.56916 0 641100 -409.56916 -409.56916 2.2086414e-07 -1.0393214e-05 1.1251521e-05 -1.9571441e-07 -409.56916 0 641200 -409.56916 -409.56916 6.0924889e-10 2.8360883e-09 6.1886262e-09 -7.1969679e-09 -409.56916 0 641215 -409.56916 -409.56916 -6.6574992e-09 -4.8187424e-09 -8.5061054e-09 -6.6476498e-09 -409.56916 0 Loop time of 0.667345 on 1 procs for 831 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.568942969 -409.569161103 -409.569161103 Force two-norm initial, final = 0.202672 1.26683e-11 Force max component initial, final = 0.193478 7.29703e-12 Final line search alpha, max atom move = 1 7.29703e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57473 | 0.57473 | 0.57473 | 0.0 | 86.12 Neigh | 0.011622 | 0.011622 | 0.011622 | 0.0 | 1.74 Comm | 0.019547 | 0.019547 | 0.019547 | 0.0 | 2.93 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.11 Other | | 0.06057 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641215 -409.56661 -409.56661 17.843521 14.569161 -8.7378572 47.699259 -409.56661 0 641300 -409.56663 -409.56663 -3.7247276 -1.9201356 -3.2593748 -5.9946723 -409.56663 0 641400 -409.56663 -409.56663 -0.19055672 -0.17701034 -0.54126931 0.14660949 -409.56663 0 641500 -409.56663 -409.56663 -0.010270684 0.00029115839 -0.033565204 0.0024619931 -409.56663 0 641600 -409.56663 -409.56663 -0.00023452699 -0.00021760283 -0.00070032979 0.00021435164 -409.56663 0 641700 -409.56663 -409.56663 -2.5070936e-05 -2.4051323e-05 -2.2198285e-05 -2.89632e-05 -409.56663 0 641800 -409.56663 -409.56663 1.3990692e-07 1.2434008e-07 1.687089e-07 1.2667179e-07 -409.56663 0 641835 -409.56663 -409.56663 -2.513163e-09 1.5467441e-08 -2.7546712e-09 -2.0252259e-08 -409.56663 0 Loop time of 0.490761 on 1 procs for 620 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.566612258 -409.566630097 -409.566630097 Force two-norm initial, final = 0.0466779 2.65589e-11 Force max component initial, final = 0.0409186 1.73733e-11 Final line search alpha, max atom move = 1 1.73733e-11 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42803 | 0.42803 | 0.42803 | 0.0 | 87.22 Neigh | 0.0028398 | 0.0028398 | 0.0028398 | 0.0 | 0.58 Comm | 0.014077 | 0.014077 | 0.014077 | 0.0 | 2.87 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.11 Other | | 0.04518 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641835 -409.57739 -409.57739 -39.864673 19.018653 -12.02536 -126.58731 -409.57739 0 641900 -409.57747 -409.57747 1.9429112 4.0064985 -0.72892983 2.5511648 -409.57747 0 642000 -409.57747 -409.57747 0.8483042 -0.98736835 0.92807956 2.6042014 -409.57747 0 642100 -409.57748 -409.57748 1.2038559 0.80192356 2.6203814 0.18926285 -409.57748 0 642200 -409.57748 -409.57748 0.2862441 -1.1541308 -0.89408614 2.9069492 -409.57748 0 642300 -409.57748 -409.57748 -0.018055825 -0.022543253 -0.023451448 -0.0081727731 -409.57748 0 642400 -409.57748 -409.57748 -0.0019332594 -0.001309036 -0.0021388072 -0.0023519352 -409.57748 0 642500 -409.57748 -409.57748 -6.6187366e-05 -7.4072355e-05 -5.8349415e-05 -6.6140327e-05 -409.57748 0 642600 -409.57748 -409.57748 -1.3909162e-07 -1.0157171e-06 -7.9456973e-07 1.393012e-06 -409.57748 0 642700 -409.57748 -409.57748 9.1598313e-09 -4.3673679e-09 3.8103619e-08 -6.2567568e-09 -409.57748 0 642708 -409.57748 -409.57748 4.6698988e-09 9.4654966e-09 -7.3048661e-09 1.1849066e-08 -409.57748 0 Loop time of 0.67207 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 = -409.57739132 -409.577475628 -409.577475628 Force two-norm initial, final = 0.116629 1.57306e-11 Force max component initial, final = 0.108594 1.01649e-11 Final line search alpha, max atom move = 1 1.01649e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57712 | 0.57712 | 0.57712 | 0.0 | 85.87 Neigh | 0.0052688 | 0.0052688 | 0.0052688 | 0.0 | 0.78 Comm | 0.021416 | 0.021416 | 0.021416 | 0.0 | 3.19 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00082874 | 0.00082874 | 0.00082874 | 0.0 | 0.12 Other | | 0.06727 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 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 : 642708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642708 -409.60033 -409.60033 -94.191451 27.121092 -12.519556 -297.17589 -409.60033 0 642800 -409.60073 -409.60073 0.87077875 -1.384012 3.1039985 0.89234967 -409.60073 0 642900 -409.60073 -409.60073 -1.0006752 -1.6471275 0.26389672 -1.6187947 -409.60073 0 643000 -409.60073 -409.60073 -0.008544606 0.36658747 -0.38193462 -0.010286668 -409.60073 0 643100 -409.60073 -409.60073 -0.096124968 -0.12247564 -0.20017634 0.03427708 -409.60073 0 643200 -409.60073 -409.60073 -0.0097008834 -0.044222577 0.010748478 0.0043714482 -409.60073 0 643300 -409.60073 -409.60073 -0.0031413038 -0.001344698 -0.0040070457 -0.0040721678 -409.60073 0 643400 -409.60073 -409.60073 -3.5055798e-05 0.00032575837 -0.00025044264 -0.00018048313 -409.60073 0 643500 -409.60073 -409.60073 9.960117e-09 2.6812931e-07 1.4513342e-07 -3.8338238e-07 -409.60073 0 643548 -409.60073 -409.60073 5.4791135e-09 3.5674855e-09 7.4946934e-09 5.3751615e-09 -409.60073 0 Loop time of 0.795313 on 1 procs for 840 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.600328687 -409.600734687 -409.600734687 Force two-norm initial, final = 0.268923 1.5263e-11 Force max component initial, final = 0.254926 6.42861e-12 Final line search alpha, max atom move = 1 6.42861e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68368 | 0.68368 | 0.68368 | 0.0 | 85.96 Neigh | 0.016732 | 0.016732 | 0.016732 | 0.0 | 2.10 Comm | 0.021392 | 0.021392 | 0.021392 | 0.0 | 2.69 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 0.10 Other | | 0.07259 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 643548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643548 -409.63434 -409.63434 -143.27989 49.933615 -12.010802 -467.76249 -409.63434 0 643600 -409.63528 -409.63528 1.6053957 2.429766 -3.1731097 5.5595307 -409.63528 0 643700 -409.63531 -409.63531 0.84424754 -0.34747892 3.0213696 -0.14114802 -409.63531 0 643800 -409.63531 -409.63531 -0.88943367 -0.77182454 -1.1436913 -0.75278514 -409.63531 0 643900 -409.63531 -409.63531 -0.10228 -0.13159551 -0.10896933 -0.066275153 -409.63531 0 644000 -409.63531 -409.63531 -0.0010501759 -0.011649498 -0.021512485 0.030011456 -409.63531 0 644055 -409.63531 -409.63531 1.0537271e-05 -5.4312046e-05 -0.00010362116 0.00018954502 -409.63531 0 Loop time of 0.436175 on 1 procs for 507 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 = -409.634340859 -409.635313206 -409.635313206 Force two-norm initial, final = 0.422274 2.53605e-07 Force max component initial, final = 0.401223 1.62589e-07 Final line search alpha, max atom move = 1 1.62589e-07 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34945 | 0.34945 | 0.34945 | 0.0 | 80.12 Neigh | 0.019013 | 0.019013 | 0.019013 | 0.0 | 4.36 Comm | 0.013805 | 0.013805 | 0.013805 | 0.0 | 3.17 Output | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.02 Modify | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 0.12 Other | | 0.05331 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 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 : 644055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644055 -409.67918 -409.67918 -192.95282 80.286202 -14.606178 -644.53849 -409.67918 0 644100 -409.68093 -409.68093 -3.5292796 -14.297356 -11.080926 14.790443 -409.68093 0 644200 -409.68099 -409.68099 -1.8995919 4.036294 -7.2924915 -2.4425782 -409.68099 0 644300 -409.68099 -409.68099 1.1873948 1.429423 2.3166689 -0.18390732 -409.68099 0 644400 -409.68099 -409.68099 0.059703394 0.060346903 0.12052365 -0.0017603673 -409.68099 0 644500 -409.68099 -409.68099 -0.00010057146 -9.5002009e-05 -8.5962477e-05 -0.00012074989 -409.68099 0 644600 -409.68099 -409.68099 -9.4322309e-08 -1.8196065e-07 -3.3105557e-07 2.3004929e-07 -409.68099 0 644650 -409.68099 -409.68099 1.3468171e-08 5.437401e-09 1.9725512e-08 1.5241601e-08 -409.68099 0 Loop time of 0.989843 on 1 procs for 595 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.679181679 -409.680989526 -409.680989526 Force two-norm initial, final = 0.581233 2.46353e-11 Force max component initial, final = 0.552776 1.69142e-11 Final line search alpha, max atom move = 1 1.69142e-11 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7735 | 0.7735 | 0.7735 | 0.0 | 78.14 Neigh | 0.069132 | 0.069132 | 0.069132 | 0.0 | 6.98 Comm | 0.029192 | 0.029192 | 0.029192 | 0.0 | 2.95 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.06 Other | | 0.1173 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 644650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644650 -409.73564 -409.73564 -248.7091 99.357317 -21.014451 -824.47018 -409.73564 0 644700 -409.73843 -409.73843 -8.0065893 -13.358727 8.1679947 -18.829036 -409.73843 0 644800 -409.73857 -409.73857 -2.2716477 -1.0220331 -7.8581428 2.0652328 -409.73857 0 644900 -409.73857 -409.73857 0.40525586 -0.19631309 0.42031241 0.99176824 -409.73857 0 645000 -409.73857 -409.73857 0.26296751 0.24887147 -0.12257549 0.66260654 -409.73857 0 645100 -409.73857 -409.73857 0.036701455 0.027038533 0.039331371 0.04373446 -409.73857 0 645200 -409.73857 -409.73857 0.0015459877 0.0010362189 0.0017199895 0.0018817548 -409.73857 0 645300 -409.73857 -409.73857 6.4463372e-05 6.4586704e-05 0.0001670209 -3.8217485e-05 -409.73857 0 645400 -409.73857 -409.73857 -9.5262463e-08 -8.7573191e-08 -8.8644106e-08 -1.0957009e-07 -409.73857 0 645481 -409.73857 -409.73857 -6.8521379e-09 -4.2439944e-09 -7.7303095e-09 -8.5821098e-09 -409.73857 0 Loop time of 0.833056 on 1 procs for 831 steps with 116 atoms 83.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.735637152 -409.738569291 -409.738569291 Force two-norm initial, final = 0.741707 1.31952e-11 Force max component initial, final = 0.706955 7.35958e-12 Final line search alpha, max atom move = 1 7.35958e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68671 | 0.68671 | 0.68671 | 0.0 | 82.43 Neigh | 0.034712 | 0.034712 | 0.034712 | 0.0 | 4.17 Comm | 0.022143 | 0.022143 | 0.022143 | 0.0 | 2.66 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.09 Other | | 0.08855 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 645481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645481 -409.80475 -409.80475 -301.3059 108.61204 -25.879316 -986.65044 -409.80475 0 645500 -409.80849 -409.80849 -18.781122 10.478555 -23.684634 -43.137286 -409.80849 0 645600 -409.80897 -409.80897 -4.2457021 -1.6439266 -7.0985238 -3.994656 -409.80897 0 645700 -409.80898 -409.80898 2.3925074 3.2939985 0.96877556 2.914748 -409.80898 0 645800 -409.80898 -409.80898 -0.007526554 0.12703859 -0.076819404 -0.072798847 -409.80898 0 645900 -409.80898 -409.80898 -0.0042094861 0.0030239978 -0.011676065 -0.0039763913 -409.80898 0 646000 -409.80898 -409.80898 -5.5233951e-07 -4.8753708e-07 -6.7745707e-07 -4.9202438e-07 -409.80898 0 646069 -409.80898 -409.80898 -3.6650131e-09 -1.1547786e-08 -3.0454733e-09 3.5982201e-09 -409.80898 0 Loop time of 0.503402 on 1 procs for 588 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.80475382 -409.808981418 -409.808981418 Force two-norm initial, final = 0.886105 3.11955e-11 Force max component initial, final = 0.845808 9.895e-12 Final line search alpha, max atom move = 1 9.895e-12 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40549 | 0.40549 | 0.40549 | 0.0 | 80.55 Neigh | 0.033121 | 0.033121 | 0.033121 | 0.0 | 6.58 Comm | 0.016699 | 0.016699 | 0.016699 | 0.0 | 3.32 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.02 Modify | 0.00059867 | 0.00059867 | 0.00059867 | 0.0 | 0.12 Other | | 0.04739 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 646069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646069 -409.88651 -409.88651 -337.80883 117.38352 -24.659192 -1106.1508 -409.88651 0 646100 -409.89157 -409.89157 14.439407 124.11078 -74.621542 -6.1710222 -409.89157 0 646200 -409.89192 -409.89192 22.174752 3.3908483 39.024113 24.109295 -409.89192 0 646300 -409.89194 -409.89194 -2.7584764 -1.6151086 -7.9198996 1.2595791 -409.89194 0 646400 -409.89194 -409.89194 -0.91605867 -0.018964075 -1.4717607 -1.2574512 -409.89194 0 646500 -409.89194 -409.89194 -0.06503546 -0.37046578 0.19937318 -0.024013781 -409.89194 0 646600 -409.89194 -409.89194 -0.0089923521 -0.028167156 0.0024733085 -0.001283209 -409.89194 0 646700 -409.89194 -409.89194 -0.0021637987 0.0034211043 -0.0030614935 -0.006851007 -409.89194 0 646800 -409.89194 -409.89194 -5.1075461e-07 1.6324562e-05 -3.7124509e-05 1.9267683e-05 -409.89194 0 646900 -409.89194 -409.89194 4.6347458e-08 2.2861648e-08 1.1456865e-07 1.6120714e-09 -409.89194 0 646921 -409.89194 -409.89194 -6.2430336e-09 -8.8066876e-09 -5.4333289e-09 -4.4890844e-09 -409.89194 0 Loop time of 0.796178 on 1 procs for 852 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.886506688 -409.891944655 -409.891944655 Force two-norm initial, final = 0.993839 1.18821e-11 Force max component initial, final = 0.947965 7.54349e-12 Final line search alpha, max atom move = 1 7.54349e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63797 | 0.63797 | 0.63797 | 0.0 | 80.13 Neigh | 0.058378 | 0.058378 | 0.058378 | 0.0 | 7.33 Comm | 0.025881 | 0.025881 | 0.025881 | 0.0 | 3.25 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.02 Modify | 0.00089121 | 0.00089121 | 0.00089121 | 0.0 | 0.11 Other | | 0.07287 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 646921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646921 -409.97901 -409.97901 -358.49813 118.44057 -20.705672 -1173.2293 -409.97901 0 647000 -409.98529 -409.98529 15.217759 27.88996 -3.2699173 21.033235 -409.98529 0 647100 -409.98536 -409.98536 -7.5650446 5.0980664 -6.8048627 -20.988337 -409.98536 0 647200 -409.98536 -409.98536 -0.98956195 -0.80362733 -1.6713319 -0.49372664 -409.98536 0 647300 -409.98536 -409.98536 0.56326111 0.43112025 0.55843146 0.70023162 -409.98536 0 647400 -409.98536 -409.98536 0.098295783 0.14139627 0.086674599 0.066816478 -409.98536 0 647500 -409.98536 -409.98536 0.0015413277 0.0015699534 0.0021781945 0.00087583517 -409.98536 0 647600 -409.98536 -409.98536 4.2670749e-05 0.00018372473 3.9777248e-05 -9.5489733e-05 -409.98536 0 647700 -409.98536 -409.98536 3.5243759e-08 3.2318841e-07 7.3897663e-07 -9.5643376e-07 -409.98536 0 647782 -409.98536 -409.98536 -7.3745287e-09 -1.1534228e-08 -5.8142846e-09 -4.7750738e-09 -409.98536 0 Loop time of 1.5157 on 1 procs for 861 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 = -409.979009106 -409.985363443 -409.985363443 Force two-norm initial, final = 1.05574 1.31513e-11 Force max component initial, final = 1.00512 9.87618e-12 Final line search alpha, max atom move = 1 9.87618e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1545 | 1.1545 | 1.1545 | 0.0 | 76.17 Neigh | 0.16043 | 0.16043 | 0.16043 | 0.0 | 10.58 Comm | 0.025395 | 0.025395 | 0.025395 | 0.0 | 1.68 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00083733 | 0.00083733 | 0.00083733 | 0.0 | 0.06 Other | | 0.1744 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 114 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 : 647782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647782 -410.07876 -410.07876 -370.65007 95.645873 -16.722039 -1190.874 -410.07876 0 647800 -410.08478 -410.08478 -1.4310247 -24.816427 -31.212528 51.735881 -410.08478 0 647900 -410.08559 -410.08559 -7.2343484 -8.5364845 5.5838054 -18.750366 -410.08559 0 648000 -410.08562 -410.08562 1.207147 0.5597191 2.9195162 0.14220574 -410.08562 0 648100 -410.08562 -410.08562 0.29787959 0.77463077 0.010972525 0.10803547 -410.08562 0 648200 -410.08562 -410.08562 -0.0019152771 -0.0067796249 -0.0036525073 0.0046863008 -410.08562 0 648300 -410.08562 -410.08562 0.00093080878 -0.01128974 0.0043365704 0.0097455958 -410.08562 0 648400 -410.08562 -410.08562 8.4174137e-06 2.5970781e-07 5.7506887e-05 -3.2514354e-05 -410.08562 0 648500 -410.08562 -410.08562 1.4868967e-08 6.8017253e-06 7.4326308e-06 -1.4189749e-05 -410.08562 0 648600 -410.08562 -410.08562 2.6939277e-08 1.2820314e-07 -3.4071377e-08 -1.3313935e-08 -410.08562 0 648700 -410.08562 -410.08562 -1.1897369e-08 -2.6582273e-09 -1.6330226e-08 -1.6703653e-08 -410.08562 0 648708 -410.08562 -410.08562 7.651624e-09 5.5592757e-10 1.8120571e-09 2.0586887e-08 -410.08562 0 Loop time of 1.21504 on 1 procs for 926 steps with 116 atoms 62.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.078760381 -410.085618304 -410.085618304 Force two-norm initial, final = 1.0727 1.77978e-11 Force max component initial, final = 1.0199 1.76347e-11 Final line search alpha, max atom move = 1 1.76347e-11 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98917 | 0.98917 | 0.98917 | 0.0 | 81.41 Neigh | 0.078947 | 0.078947 | 0.078947 | 0.0 | 6.50 Comm | 0.040778 | 0.040778 | 0.040778 | 0.0 | 3.36 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.00082183 | 0.00082183 | 0.00082183 | 0.0 | 0.07 Other | | 0.1051 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 648708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648708 -410.1809 -410.1809 -368.71396 54.34654 -4.2804977 -1156.2079 -410.1809 0 648800 -410.18764 -410.18764 -5.0883862 -4.4036009 7.6338878 -18.495446 -410.18764 0 648900 -410.18768 -410.18768 -1.9339111 -0.47766771 0.59851471 -5.9225804 -410.18768 0 649000 -410.18768 -410.18768 -1.4687492 1.6506581 -3.6309045 -2.4260011 -410.18768 0 649100 -410.18768 -410.18768 -0.029332829 -0.068784822 0.29306111 -0.31227477 -410.18768 0 649200 -410.18768 -410.18768 -0.02745044 -0.018870938 -0.041937481 -0.021542901 -410.18768 0 649300 -410.18768 -410.18768 -0.00077477022 -0.0019714547 0.00045129188 -0.00080414786 -410.18768 0 649400 -410.18768 -410.18768 -7.3592617e-06 4.9528665e-05 1.0507553e-06 -7.2657205e-05 -410.18768 0 649489 -410.18768 -410.18768 4.4928451e-10 -3.0448528e-09 2.0268859e-09 2.3658204e-09 -410.18768 0 Loop time of 0.766799 on 1 procs for 781 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.180904465 -410.187681668 -410.187681668 Force two-norm initial, final = 1.04229 1.52213e-11 Force max component initial, final = 0.989877 3.64314e-12 Final line search alpha, max atom move = 1 3.64314e-12 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63397 | 0.63397 | 0.63397 | 0.0 | 82.68 Neigh | 0.034433 | 0.034433 | 0.034433 | 0.0 | 4.49 Comm | 0.021606 | 0.021606 | 0.021606 | 0.0 | 2.82 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00071931 | 0.00071931 | 0.00071931 | 0.0 | 0.09 Other | | 0.07596 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 649489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649489 -410.27904 -410.27904 -343.74527 5.0905183 25.549178 -1061.8755 -410.27904 0 649500 -410.28402 -410.28402 61.963616 65.092709 59.106547 61.691591 -410.28402 0 649600 -410.285 -410.285 -4.610393 -18.544357 -1.7004066 6.4135845 -410.285 0 649700 -410.285 -410.285 -1.5526295 -1.0582474 -0.20473258 -3.3949086 -410.285 0 649800 -410.28501 -410.28501 0.081833527 0.27087633 0.26607663 -0.29145237 -410.28501 0 649900 -410.28501 -410.28501 -6.0291638e-06 0.0026553798 -0.0028541216 0.00018065427 -410.28501 0 650000 -410.28501 -410.28501 2.8065027e-06 1.3811769e-05 -4.4485185e-05 3.9092924e-05 -410.28501 0 650025 -410.28501 -410.28501 -1.9402756e-07 8.1620008e-07 1.7179928e-08 -1.4154627e-06 -410.28501 0 Loop time of 0.462612 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 = -410.279043622 -410.285005367 -410.285005367 Force two-norm initial, final = 0.958828 5.26077e-09 Force max component initial, final = 0.908828 1.21171e-09 Final line search alpha, max atom move = 1 1.21171e-09 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36148 | 0.36148 | 0.36148 | 0.0 | 78.14 Neigh | 0.043609 | 0.043609 | 0.043609 | 0.0 | 9.43 Comm | 0.015738 | 0.015738 | 0.015738 | 0.0 | 3.40 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.03 Modify | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.11 Other | | 0.04114 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 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 : 650025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650025 -410.36552 -410.36552 -293.26256 -51.884707 72.660179 -900.56315 -410.36552 0 650100 -410.36991 -410.36991 8.3537005 12.825057 6.0506333 6.1854112 -410.36991 0 650200 -410.36996 -410.36996 -1.3908988 -2.2801122 -1.2960598 -0.59652449 -410.36996 0 650300 -410.36996 -410.36996 -0.061012414 -0.056178816 -0.11437964 -0.012478785 -410.36996 0 650400 -410.36996 -410.36996 -0.0011469153 -0.0034509783 -0.0040087503 0.0040189828 -410.36996 0 650500 -410.36996 -410.36996 2.0149115e-07 2.1367657e-05 1.7403041e-05 -3.8166224e-05 -410.36996 0 650600 -410.36996 -410.36996 -2.1012295e-09 2.5090808e-09 4.1707938e-09 -1.2983563e-08 -410.36996 0 650604 -410.36996 -410.36996 -7.0684472e-09 -1.0912074e-08 -5.3029131e-09 -4.9903548e-09 -410.36996 0 Loop time of 0.849207 on 1 procs for 579 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 = -410.365517561 -410.369960683 -410.369960683 Force two-norm initial, final = 0.818175 1.44761e-11 Force max component initial, final = 0.770545 9.33329e-12 Final line search alpha, max atom move = 1 9.33329e-12 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71749 | 0.71749 | 0.71749 | 0.0 | 84.49 Neigh | 0.042808 | 0.042808 | 0.042808 | 0.0 | 5.04 Comm | 0.027778 | 0.027778 | 0.027778 | 0.0 | 3.27 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.07 Other | | 0.06044 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 650604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650604 -410.43255 -410.43255 -218.75885 -116.99773 131.344 -670.62281 -410.43255 0 650700 -410.43509 -410.43509 8.089768 5.7002284 9.5579114 9.011164 -410.43509 0 650800 -410.4351 -410.4351 -1.6842811 -3.6626571 -2.9455117 1.5553256 -410.4351 0 650900 -410.4351 -410.4351 -1.7628624 -1.8908018 -3.0985224 -0.29926289 -410.4351 0 651000 -410.43511 -410.43511 -0.27007316 0.24360713 2.3063618 -3.3601884 -410.43511 0 651100 -410.43511 -410.43511 -0.012448695 -0.0187322 -0.0060848641 -0.012529019 -410.43511 0 651196 -410.43511 -410.43511 -0.0014301087 0.001279188 -0.0016539778 -0.0039155364 -410.43511 0 Loop time of 0.485886 on 1 procs for 592 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 = -410.432545674 -410.435105439 -410.435105439 Force two-norm initial, final = 0.626482 3.95419e-06 Force max component initial, final = 0.573666 3.34998e-06 Final line search alpha, max atom move = 1 3.34998e-06 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39696 | 0.39696 | 0.39696 | 0.0 | 81.70 Neigh | 0.027313 | 0.027313 | 0.027313 | 0.0 | 5.62 Comm | 0.015666 | 0.015666 | 0.015666 | 0.0 | 3.22 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.11 Other | | 0.04533 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 651196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651196 -410.47411 -410.47411 -127.07338 -185.41215 192.94584 -388.75382 -410.47411 0 651200 -410.47451 -410.47451 -567.64196 -250.99087 -695.93586 -755.99914 -410.47451 0 651300 -410.47505 -410.47505 -3.732745 -2.6548187 -3.2660044 -5.2774119 -410.47505 0 651400 -410.47505 -410.47505 2.5715561 2.5404458 2.1064504 3.0677721 -410.47505 0 651500 -410.47505 -410.47505 -0.036942185 0.3432015 0.1184007 -0.57242876 -410.47505 0 651600 -410.47505 -410.47505 -0.064344846 -0.095572228 -0.10736514 0.0099028342 -410.47505 0 651700 -410.47505 -410.47505 0.00063860899 -0.018494982 0.012223879 0.00818693 -410.47505 0 651800 -410.47505 -410.47505 8.9434256e-06 -0.00020440458 0.00011553299 0.00011570187 -410.47505 0 651900 -410.47505 -410.47505 9.5103083e-08 2.8497606e-06 -1.991846e-06 -5.7260531e-07 -410.47505 0 652000 -410.47505 -410.47505 -3.7717424e-09 -1.0482357e-09 -2.1265495e-09 -8.1404421e-09 -410.47505 0 652021 -410.47505 -410.47505 -1.3111595e-09 -3.8151786e-09 -2.9022331e-09 2.7839332e-09 -410.47505 0 Loop time of 0.875254 on 1 procs for 825 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.474109396 -410.475049797 -410.475049797 Force two-norm initial, final = 0.421991 6.75747e-12 Force max component initial, final = 0.332491 3.26299e-12 Final line search alpha, max atom move = 1 3.26299e-12 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74568 | 0.74568 | 0.74568 | 0.0 | 85.20 Neigh | 0.019856 | 0.019856 | 0.019856 | 0.0 | 2.27 Comm | 0.024557 | 0.024557 | 0.024557 | 0.0 | 2.81 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.00090551 | 0.00090551 | 0.00090551 | 0.0 | 0.10 Other | | 0.08406 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 652021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652021 -410.488 -410.488 -32.925967 -250.00735 246.58831 -95.35886 -410.488 0 652100 -410.48814 -410.48814 -2.0881043 -0.46632579 -4.2221645 -1.5758227 -410.48814 0 652200 -410.48814 -410.48814 -0.40434211 2.5448588 -2.1545663 -1.6033189 -410.48814 0 652300 -410.48814 -410.48814 0.43864908 0.4568285 0.55461646 0.3045023 -410.48814 0 652400 -410.48814 -410.48814 0.0098584802 0.28458335 -0.534548 0.27954009 -410.48814 0 652500 -410.48814 -410.48814 9.0524201e-05 0.0083948973 -0.0075202694 -0.00060305531 -410.48814 0 652600 -410.48814 -410.48814 2.4997127e-05 2.5020736e-05 2.7161592e-05 2.2809054e-05 -410.48814 0 652700 -410.48814 -410.48814 2.436083e-07 5.718475e-08 4.4897196e-07 2.2466817e-07 -410.48814 0 652724 -410.48814 -410.48814 3.5421445e-08 2.3167187e-08 4.8749422e-09 7.8222207e-08 -410.48814 0 Loop time of 0.770623 on 1 procs for 703 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 = -410.487997212 -410.488138083 -410.488138083 Force two-norm initial, final = 0.313977 7.62915e-11 Force max component initial, final = 0.213804 6.68964e-11 Final line search alpha, max atom move = 1 6.68964e-11 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64114 | 0.64114 | 0.64114 | 0.0 | 83.20 Neigh | 0.0093567 | 0.0093567 | 0.0093567 | 0.0 | 1.21 Comm | 0.020898 | 0.020898 | 0.020898 | 0.0 | 2.71 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00081778 | 0.00081778 | 0.00081778 | 0.0 | 0.11 Other | | 0.09826 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 652724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652724 -410.47662 -410.47662 45.534333 -304.82589 281.99962 159.42926 -410.47662 0 652800 -410.47682 -410.47682 -0.10810845 2.3132667 -1.2610473 -1.3765448 -410.47682 0 652900 -410.47682 -410.47682 0.048856779 -1.3150669 -0.063184707 1.5248219 -410.47682 0 653000 -410.47682 -410.47682 -0.51884025 -0.57847433 -0.43205629 -0.54599012 -410.47682 0 653100 -410.47682 -410.47682 0.0021983399 0.033755874 -0.017711872 -0.0094489821 -410.47682 0 653200 -410.47682 -410.47682 -0.0036478411 -0.0015621051 -0.0054143436 -0.0039670747 -410.47682 0 653300 -410.47682 -410.47682 1.2021435e-07 -5.1328413e-06 2.7324695e-06 2.7610148e-06 -410.47682 0 653400 -410.47682 -410.47682 8.6200835e-09 4.8450793e-09 8.1678998e-09 1.2847271e-08 -410.47682 0 653413 -410.47682 -410.47682 1.1795111e-09 -2.8627666e-08 3.5712823e-08 -3.5466229e-09 -410.47682 0 Loop time of 0.756188 on 1 procs for 689 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 = -410.47661645 -410.476818967 -410.476818967 Force two-norm initial, final = 0.383381 4.89433e-11 Force max component initial, final = 0.260678 3.05346e-11 Final line search alpha, max atom move = 1 3.05346e-11 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64821 | 0.64821 | 0.64821 | 0.0 | 85.72 Neigh | 0.014028 | 0.014028 | 0.014028 | 0.0 | 1.86 Comm | 0.024961 | 0.024961 | 0.024961 | 0.0 | 3.30 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 0.11 Other | | 0.06803 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 653413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653413 -410.44577 -410.44577 98.990912 -342.03869 295.31339 343.69803 -410.44577 0 653500 -410.44646 -410.44646 -4.9382324 -12.605578 -0.6737413 -1.5353781 -410.44646 0 653600 -410.44646 -410.44646 -1.3518731 -1.8548539 -0.087031869 -2.1137334 -410.44646 0 653700 -410.44646 -410.44646 -0.88347983 0.1163618 -1.7875952 -0.97920608 -410.44646 0 653800 -410.44646 -410.44646 -0.0067026293 -0.030040469 2.1643237e-05 0.0099109379 -410.44646 0 653900 -410.44646 -410.44646 0.0025143336 0.0026019447 0.0024668534 0.0024742026 -410.44646 0 654000 -410.44646 -410.44646 -4.2239301e-06 -2.046979e-06 -2.0188286e-07 -1.0422929e-05 -410.44646 0 654100 -410.44646 -410.44646 -1.537868e-07 -3.7880181e-08 -6.0590318e-07 1.8242295e-07 -410.44646 0 654133 -410.44646 -410.44646 -4.7563502e-08 -4.2501732e-08 -5.470365e-08 -4.5485125e-08 -410.44646 0 Loop time of 0.966748 on 1 procs for 720 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.445767352 -410.446463716 -410.446463716 Force two-norm initial, final = 0.496613 1.09803e-10 Force max component initial, final = 0.29393 4.67756e-11 Final line search alpha, max atom move = 1 4.67756e-11 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86282 | 0.86282 | 0.86282 | 0.0 | 89.25 Neigh | 0.01488 | 0.01488 | 0.01488 | 0.0 | 1.54 Comm | 0.021014 | 0.021014 | 0.021014 | 0.0 | 2.17 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.08 Other | | 0.06709 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 654133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654133 -410.40254 -410.40254 131.81597 -350.26668 288.73393 456.98067 -410.40254 0 654200 -410.4037 -410.4037 1.9490724 1.4908147 3.3798354 0.97656727 -410.4037 0 654300 -410.40371 -410.40371 0.43804054 -0.47586986 -0.0212832 1.8112747 -410.40371 0 654400 -410.40371 -410.40371 0.17883423 0.09558502 0.30652444 0.13439323 -410.40371 0 654500 -410.40371 -410.40371 0.023625519 -0.016372848 0.074745781 0.012503624 -410.40371 0 654600 -410.40371 -410.40371 -8.3681237e-06 0.000440787 -0.00045154721 -1.4344169e-05 -410.40371 0 654700 -410.40371 -410.40371 -4.2364592e-06 6.2541042e-07 -9.1830114e-06 -4.1517766e-06 -410.40371 0 654752 -410.40371 -410.40371 -9.2049581e-09 -1.3469881e-07 7.8074291e-08 2.9009644e-08 -410.40371 0 Loop time of 0.561635 on 1 procs for 619 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.402538118 -410.403709331 -410.403709331 Force two-norm initial, final = 0.568639 6.90651e-10 Force max component initial, final = 0.390836 1.97153e-10 Final line search alpha, max atom move = 1 1.97153e-10 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46726 | 0.46726 | 0.46726 | 0.0 | 83.20 Neigh | 0.01851 | 0.01851 | 0.01851 | 0.0 | 3.30 Comm | 0.018194 | 0.018194 | 0.018194 | 0.0 | 3.24 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.0006628 | 0.0006628 | 0.0006628 | 0.0 | 0.12 Other | | 0.05691 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 654752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654752 -410.35384 -410.35384 154.30566 -318.21798 266.25819 514.87676 -410.35384 0 654800 -410.35521 -410.35521 -3.1604499 -10.485678 4.5175683 -3.5132396 -410.35521 0 654900 -410.35525 -410.35525 3.2250017 4.535664 3.7760152 1.363326 -410.35525 0 655000 -410.35525 -410.35525 -0.028647483 -0.17578695 -0.05125191 0.14109642 -410.35525 0 655091 -410.35525 -410.35525 0.00027969839 0.0027925902 0.0063846109 -0.0083381059 -410.35525 0 Loop time of 0.295056 on 1 procs for 339 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 = -410.353835197 -410.355247942 -410.355247942 Force two-norm initial, final = 0.587003 9.55458e-06 Force max component initial, final = 0.440393 7.13101e-06 Final line search alpha, max atom move = 1 7.13101e-06 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24538 | 0.24538 | 0.24538 | 0.0 | 83.16 Neigh | 0.011182 | 0.011182 | 0.011182 | 0.0 | 3.79 Comm | 0.009438 | 0.009438 | 0.009438 | 0.0 | 3.20 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 0.12 Other | | 0.02864 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 655091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655091 -410.30564 -410.30564 174.85588 -237.65994 232.99635 529.23122 -410.30564 0 655100 -410.30679 -410.30679 -149.08212 -100.16621 -329.1713 -17.908855 -410.30679 0 655200 -410.30703 -410.30703 -3.1725731 1.5579295 -10.529875 -0.54577359 -410.30703 0 655300 -410.30703 -410.30703 -1.8259239 -3.5910744 -1.117286 -0.76941137 -410.30703 0 655400 -410.30704 -410.30704 -0.767266 -0.14225461 -0.42378352 -1.7357599 -410.30704 0 655500 -410.30704 -410.30704 -0.017619085 0.010940547 -0.10320612 0.039408317 -410.30704 0 655600 -410.30704 -410.30704 0.022988245 0.011028685 0.031216275 0.026719775 -410.30704 0 655700 -410.30704 -410.30704 -0.0010499104 2.9586656e-05 -0.00097910539 -0.0022002125 -410.30704 0 655800 -410.30704 -410.30704 7.0660279e-07 6.732427e-06 -5.017169e-06 4.0455037e-07 -410.30704 0 655900 -410.30704 -410.30704 -1.6324065e-08 2.5931499e-08 -3.5971976e-08 -3.8931719e-08 -410.30704 0 655921 -410.30704 -410.30704 4.1585144e-10 -2.6103841e-10 2.316652e-09 -8.0805925e-10 -410.30704 0 Loop time of 0.795053 on 1 procs for 830 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.305639545 -410.307035767 -410.307035767 Force two-norm initial, final = 0.557168 4.11431e-12 Force max component initial, final = 0.45272 1.98178e-12 Final line search alpha, max atom move = 1 1.98178e-12 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65228 | 0.65228 | 0.65228 | 0.0 | 82.04 Neigh | 0.016031 | 0.016031 | 0.016031 | 0.0 | 2.02 Comm | 0.023673 | 0.023673 | 0.023673 | 0.0 | 2.98 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.00091505 | 0.00091505 | 0.00091505 | 0.0 | 0.12 Other | | 0.102 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 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 : 655921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655921 -410.26262 -410.26262 191.54219 -121.9266 193.33014 503.22304 -410.26262 0 656000 -410.26379 -410.26379 -1.2651365 -14.22474 -14.601778 25.031108 -410.26379 0 656100 -410.2638 -410.2638 -1.2790835 0.57285792 -3.012564 -1.3975443 -410.2638 0 656200 -410.2638 -410.2638 -0.39853025 -0.83781879 -0.70644052 0.34866854 -410.2638 0 656300 -410.2638 -410.2638 0.061679343 0.082244013 0.030129386 0.072664629 -410.2638 0 656400 -410.2638 -410.2638 -4.1989811e-05 0.0023296375 -0.00091545948 -0.0015401475 -410.2638 0 656500 -410.2638 -410.2638 -0.00084613611 -7.9685189e-05 -0.0007245604 -0.0017341627 -410.2638 0 656600 -410.2638 -410.2638 -4.863132e-05 -4.2861569e-05 -5.7113148e-05 -4.5919242e-05 -410.2638 0 656700 -410.2638 -410.2638 3.5260815e-09 1.4852608e-08 3.0815751e-10 -4.5825211e-09 -410.2638 0 656787 -410.2638 -410.2638 -4.9787468e-09 -7.7940494e-09 -3.6356179e-09 -3.5065729e-09 -410.2638 0 Loop time of 0.835034 on 1 procs for 866 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 = -410.26262185 -410.263797336 -410.263797336 Force two-norm initial, final = 0.493766 8.0304e-12 Force max component initial, final = 0.430526 6.66983e-12 Final line search alpha, max atom move = 1 6.66983e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69046 | 0.69046 | 0.69046 | 0.0 | 82.69 Neigh | 0.028877 | 0.028877 | 0.028877 | 0.0 | 3.46 Comm | 0.037149 | 0.037149 | 0.037149 | 0.0 | 4.45 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.00088191 | 0.00088191 | 0.00088191 | 0.0 | 0.11 Other | | 0.0775 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 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 : 656787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656787 -410.22806 -410.22806 193.50448 -5.7110679 149.80463 436.41986 -410.22806 0 656800 -410.22874 -410.22874 3.1445867 71.921569 -31.485947 -31.001862 -410.22874 0 656900 -410.22888 -410.22888 -5.9266541 0.78973066 -9.8040347 -8.7656584 -410.22888 0 657000 -410.22888 -410.22888 -1.6928069 -0.58437614 -1.1720678 -3.3219766 -410.22888 0 657100 -410.22888 -410.22888 -0.45613643 -0.66763502 -0.62331704 -0.077457245 -410.22888 0 657200 -410.22888 -410.22888 -0.12323324 -0.14997689 -0.16528949 -0.054433352 -410.22888 0 657300 -410.22888 -410.22888 -0.0075764382 -0.017230085 -0.0047181404 -0.00078108909 -410.22888 0 657400 -410.22888 -410.22888 -1.3327691e-05 -8.5832026e-05 0.00011221804 -6.6369084e-05 -410.22888 0 657500 -410.22888 -410.22888 -3.3859849e-06 -1.369177e-05 -1.4717643e-05 1.8251458e-05 -410.22888 0 657600 -410.22888 -410.22888 4.3698004e-09 -3.259727e-09 4.7365672e-08 -3.0996544e-08 -410.22888 0 657638 -410.22888 -410.22888 1.253293e-09 1.1829963e-08 4.8835864e-10 -8.5584426e-09 -410.22888 0 Loop time of 0.855895 on 1 procs for 851 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.228057002 -410.22888448 -410.22888448 Force two-norm initial, final = 0.411893 1.78611e-11 Force max component initial, final = 0.373427 1.01242e-11 Final line search alpha, max atom move = 1 1.01242e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73328 | 0.73328 | 0.73328 | 0.0 | 85.67 Neigh | 0.022371 | 0.022371 | 0.022371 | 0.0 | 2.61 Comm | 0.023861 | 0.023861 | 0.023861 | 0.0 | 2.79 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 0.10 Other | | 0.0753 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 657638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657638 -410.20403 -410.20403 164.14093 61.026425 101.3522 330.04416 -410.20403 0 657700 -410.20446 -410.20446 -2.8281541 -6.0928637 -7.463692 5.0720935 -410.20446 0 657800 -410.20447 -410.20447 1.727687 0.65331346 2.5212143 2.0085333 -410.20447 0 657900 -410.20447 -410.20447 0.28326282 0.082140853 0.20375091 0.56389671 -410.20447 0 658000 -410.20447 -410.20447 0.65700319 0.63490958 0.54598054 0.79011945 -410.20447 0 658100 -410.20447 -410.20447 0.033673695 0.098391606 0.0017220152 0.00090746448 -410.20447 0 658200 -410.20447 -410.20447 0.0009389605 0.0009324645 0.0010054183 0.00087899874 -410.20447 0 658300 -410.20447 -410.20447 0.00025363695 7.0458293e-05 0.00025810765 0.00043234492 -410.20447 0 658400 -410.20447 -410.20447 -5.3421708e-06 2.5267401e-05 -1.3722254e-05 -2.757166e-05 -410.20447 0 658500 -410.20447 -410.20447 -3.1834376e-09 -2.5864011e-08 1.8612303e-08 -2.2986045e-09 -410.20447 0 658528 -410.20447 -410.20447 9.7801485e-11 -1.5660723e-10 -5.6611928e-10 1.016131e-09 -410.20447 0 Loop time of 0.964237 on 1 procs for 890 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 = -410.204033384 -410.20447181 -410.20447181 Force two-norm initial, final = 0.311247 1.68604e-12 Force max component initial, final = 0.282447 8.6959e-13 Final line search alpha, max atom move = 1 8.6959e-13 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81856 | 0.81856 | 0.81856 | 0.0 | 84.89 Neigh | 0.020229 | 0.020229 | 0.020229 | 0.0 | 2.10 Comm | 0.024021 | 0.024021 | 0.024021 | 0.0 | 2.49 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.00090361 | 0.00090361 | 0.00090361 | 0.0 | 0.09 Other | | 0.1003 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 658528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658528 -410.19165 -410.19165 99.440186 56.9871 46.902737 194.43072 -410.19165 0 658600 -410.19178 -410.19178 2.7218941 2.3867725 3.0404169 2.7384929 -410.19178 0 658700 -410.19178 -410.19178 0.023730808 0.18002577 -0.088851457 -0.019981888 -410.19178 0 658800 -410.19178 -410.19178 0.18294724 0.13821111 0.22870951 0.1819211 -410.19178 0 658890 -410.19178 -410.19178 0.0018414378 -0.064863495 0.053013124 0.017374684 -410.19178 0 Loop time of 0.305588 on 1 procs for 362 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 = -410.19165389 -410.191782111 -410.191782111 Force two-norm initial, final = 0.182747 8.30134e-05 Force max component initial, final = 0.166411 5.55188e-05 Final line search alpha, max atom move = 1 5.55188e-05 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25447 | 0.25447 | 0.25447 | 0.0 | 83.27 Neigh | 0.010526 | 0.010526 | 0.010526 | 0.0 | 3.44 Comm | 0.0099773 | 0.0099773 | 0.0099773 | 0.0 | 3.26 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.03 Modify | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.13 Other | | 0.03013 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 658890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658890 -410.19112 -410.19112 14.63293 9.1065139 -10.336914 45.129191 -410.19112 0 658900 -410.19114 -410.19114 1.2058774 11.63878 -1.6278621 -6.393286 -410.19114 0 659000 -410.19114 -410.19114 0.52391917 -0.3568958 1.3648538 0.56379953 -410.19114 0 659100 -410.19114 -410.19114 0.81497607 1.5481736 0.11844368 0.7783109 -410.19114 0 659200 -410.19114 -410.19114 0.12854712 0.094341151 0.074557173 0.21674304 -410.19114 0 659300 -410.19114 -410.19114 -0.014394553 -0.025004844 -0.018822577 0.00064376019 -410.19114 0 659400 -410.19114 -410.19114 8.0605449e-05 -0.00039014417 0.00094053859 -0.00030857807 -410.19114 0 659500 -410.19114 -410.19114 4.6778821e-05 6.1972572e-05 -1.7487206e-05 9.5851096e-05 -410.19114 0 659600 -410.19114 -410.19114 -2.9778805e-06 -3.0824383e-06 -2.756887e-06 -3.0943163e-06 -410.19114 0 659688 -410.19114 -410.19114 3.8331422e-09 6.3985058e-09 3.5118815e-09 1.5890393e-09 -410.19114 0 Loop time of 0.661892 on 1 procs for 798 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 = -410.191124225 -410.191138403 -410.191138403 Force two-norm initial, final = 0.0433776 1.28495e-11 Force max component initial, final = 0.0386285 5.47687e-12 Final line search alpha, max atom move = 1 5.47687e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56791 | 0.56791 | 0.56791 | 0.0 | 85.80 Neigh | 0.0035541 | 0.0035541 | 0.0035541 | 0.0 | 0.54 Comm | 0.020495 | 0.020495 | 0.020495 | 0.0 | 3.10 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00077868 | 0.00077868 | 0.00077868 | 0.0 | 0.12 Other | | 0.069 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 659688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659688 -410.20194 -410.20194 -65.793728 -28.966489 -64.281029 -104.13367 -410.20194 0 659700 -410.20207 -410.20207 2.8650705 8.2722792 3.3940748 -3.0711424 -410.20207 0 659800 -410.20208 -410.20208 0.94206843 2.4590894 2.626208 -2.2590921 -410.20208 0 659869 -410.20208 -410.20208 -0.19348534 -0.22132333 -0.21140643 -0.14772627 -410.20208 0 Loop time of 0.266211 on 1 procs for 181 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 = -410.201943934 -410.202078349 -410.202078349 Force two-norm initial, final = 0.119938 0.000349243 Force max component initial, final = 0.0891345 0.000189437 Final line search alpha, max atom move = 1 0.000189437 Iterations, force evaluations = 181 362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19518 | 0.19518 | 0.19518 | 0.0 | 73.32 Neigh | 0.0083201 | 0.0083201 | 0.0083201 | 0.0 | 3.13 Comm | 0.017088 | 0.017088 | 0.017088 | 0.0 | 6.42 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.01 Modify | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.08 Other | | 0.04539 | | | 17.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 659869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659869 -410.22312 -410.22312 -122.13373 -12.884515 -111.16708 -242.34959 -410.22312 0 659900 -410.22354 -410.22354 12.853135 22.736174 16.424311 -0.60107969 -410.22354 0 660000 -410.22355 -410.22355 -0.357957 0.77900292 0.93400522 -2.7868791 -410.22355 0 660100 -410.22355 -410.22355 0.86554918 2.3758663 0.064417883 0.15636332 -410.22355 0 660200 -410.22355 -410.22355 -1.4963201 -1.823244 -0.48807227 -2.1776439 -410.22355 0 660300 -410.22355 -410.22355 0.39788858 0.30378476 0.46261653 0.42726445 -410.22355 0 660400 -410.22355 -410.22355 0.051794935 -0.062752732 0.14517706 0.072960474 -410.22355 0 660484 -410.22355 -410.22355 -0.004345318 -0.041940615 0.050478494 -0.021573833 -410.22355 0 Loop time of 0.575384 on 1 procs for 615 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 = -410.223117953 -410.223552733 -410.223552733 Force two-norm initial, final = 0.245346 6.22784e-05 Force max component initial, final = 0.207431 4.32018e-05 Final line search alpha, max atom move = 1 4.32018e-05 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46595 | 0.46595 | 0.46595 | 0.0 | 80.98 Neigh | 0.02129 | 0.02129 | 0.02129 | 0.0 | 3.70 Comm | 0.018545 | 0.018545 | 0.018545 | 0.0 | 3.22 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.12 Other | | 0.0688 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 660484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660484 -410.2533 -410.2533 -151.69846 59.422887 -151.78765 -362.73061 -410.2533 0 660500 -410.25402 -410.25402 -75.00231 -147.01757 -55.253693 -22.735666 -410.25402 0 660600 -410.25412 -410.25412 -8.4208698 -16.523584 -5.9331442 -2.8058811 -410.25412 0 660700 -410.25412 -410.25412 1.410119 2.4803692 3.5927511 -1.8427633 -410.25412 0 660800 -410.25412 -410.25412 0.50941883 0.49805356 0.58757064 0.44263228 -410.25412 0 660900 -410.25412 -410.25412 -0.005396664 0.032561987 -0.016874166 -0.031877813 -410.25412 0 660957 -410.25412 -410.25412 0.024897611 0.027112295 0.025987647 0.021592891 -410.25412 0 Loop time of 0.819742 on 1 procs for 473 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 = -410.253297918 -410.254124369 -410.254124369 Force two-norm initial, final = 0.360242 3.71713e-05 Force max component initial, final = 0.310437 2.31991e-05 Final line search alpha, max atom move = 1 2.31991e-05 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66204 | 0.66204 | 0.66204 | 0.0 | 80.76 Neigh | 0.063198 | 0.063198 | 0.063198 | 0.0 | 7.71 Comm | 0.024226 | 0.024226 | 0.024226 | 0.0 | 2.96 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.01 Modify | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.06 Other | | 0.06966 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 660957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660957 -410.29066 -410.29066 -167.08493 148.69791 -190.34504 -459.60767 -410.29066 0 661000 -410.29183 -410.29183 -34.428916 -29.90489 -19.659002 -53.722856 -410.29183 0 661100 -410.29189 -410.29189 1.9321427 1.2941708 2.5942758 1.9079814 -410.29189 0 661200 -410.29189 -410.29189 0.072953863 -0.00074246847 0.21017447 0.0094295888 -410.29189 0 661300 -410.29189 -410.29189 0.013708521 0.012002544 0.012968038 0.01615498 -410.29189 0 661400 -410.29189 -410.29189 -2.8425926e-07 2.34633e-07 -1.0331311e-06 -5.4279692e-08 -410.29189 0 661476 -410.29189 -410.29189 4.7916945e-09 -4.8200672e-09 9.0723713e-09 1.0122779e-08 -410.29189 0 Loop time of 0.506163 on 1 procs for 519 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 = -410.29066387 -410.291886478 -410.291886478 Force two-norm initial, final = 0.465316 1.29454e-11 Force max component initial, final = 0.393297 8.66298e-12 Final line search alpha, max atom move = 1 8.66298e-12 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40772 | 0.40772 | 0.40772 | 0.0 | 80.55 Neigh | 0.028667 | 0.028667 | 0.028667 | 0.0 | 5.66 Comm | 0.017211 | 0.017211 | 0.017211 | 0.0 | 3.40 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.11 Other | | 0.05188 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 661476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661476 -410.33244 -410.33244 -173.7388 223.41412 -226.75071 -517.8798 -410.33244 0 661500 -410.33381 -410.33381 -33.963993 20.337505 -104.68927 -17.540217 -410.33381 0 661600 -410.33394 -410.33394 1.3857025 0.81108999 3.0372535 0.30876413 -410.33394 0 661700 -410.33394 -410.33394 0.62984346 1.638252 0.35239732 -0.10111893 -410.33394 0 661800 -410.33394 -410.33394 0.14251144 -0.012737465 0.24869692 0.19157486 -410.33394 0 661900 -410.33394 -410.33394 0.015830975 0.0072924594 0.021288878 0.018911586 -410.33394 0 662000 -410.33394 -410.33394 7.88253e-06 0.00058049433 -0.00029447968 -0.00026236707 -410.33394 0 662100 -410.33394 -410.33394 -3.3483443e-06 8.6135947e-06 -1.1245413e-05 -7.4132148e-06 -410.33394 0 662200 -410.33394 -410.33394 4.8322486e-09 1.6025864e-08 -2.7802965e-09 1.2511784e-09 -410.33394 0 662300 -410.33394 -410.33394 -3.2585485e-09 1.0899668e-08 4.1714059e-09 -2.484672e-08 -410.33394 0 662329 -410.33394 -410.33394 1.3598122e-09 7.4230545e-09 4.3305241e-09 -7.6741419e-09 -410.33394 0 Loop time of 0.958872 on 1 procs for 853 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.33244476 -410.33393743 -410.33393743 Force two-norm initial, final = 0.540771 1.07472e-11 Force max component initial, final = 0.443098 6.56674e-12 Final line search alpha, max atom move = 1 6.56674e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80975 | 0.80975 | 0.80975 | 0.0 | 84.45 Neigh | 0.022244 | 0.022244 | 0.022244 | 0.0 | 2.32 Comm | 0.025572 | 0.025572 | 0.025572 | 0.0 | 2.67 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.0010145 | 0.0010145 | 0.0010145 | 0.0 | 0.11 Other | | 0.1001 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 662329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662329 -410.37435 -410.37435 -165.57707 274.55837 -257.30571 -513.98389 -410.37435 0 662400 -410.3758 -410.3758 -2.2278486 2.0389021 -32.539899 23.817451 -410.3758 0 662500 -410.37581 -410.37581 -1.0581882 -1.883659 -0.25203075 -1.0388749 -410.37581 0 662600 -410.37581 -410.37581 -0.52200782 -0.13459714 -0.13449187 -1.2969345 -410.37581 0 662700 -410.37581 -410.37581 0.42329007 1.1593347 0.29324291 -0.18270741 -410.37581 0 662800 -410.37581 -410.37581 0.00032838168 0.00053254293 -0.00087915216 0.0013317543 -410.37581 0 662900 -410.37581 -410.37581 4.730999e-05 -1.0151633e-05 8.4596517e-05 6.7485086e-05 -410.37581 0 663000 -410.37581 -410.37581 1.555097e-05 5.0808143e-06 2.4856118e-05 1.6715976e-05 -410.37581 0 663054 -410.37581 -410.37581 5.2874532e-10 1.781381e-08 1.3274552e-08 -2.9502126e-08 -410.37581 0 Loop time of 0.729578 on 1 procs for 725 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.37434822 -410.375809059 -410.375809059 Force two-norm initial, final = 0.563425 4.49699e-10 Force max component initial, final = 0.439696 1.09818e-10 Final line search alpha, max atom move = 1 1.09818e-10 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57981 | 0.57981 | 0.57981 | 0.0 | 79.47 Neigh | 0.018633 | 0.018633 | 0.018633 | 0.0 | 2.55 Comm | 0.022068 | 0.022068 | 0.022068 | 0.0 | 3.02 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.02 Modify | 0.00081086 | 0.00081086 | 0.00081086 | 0.0 | 0.11 Other | | 0.1081 | | | 14.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 663054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663054 -410.41022 -410.41022 -131.88528 305.84283 -276.56774 -424.93092 -410.41022 0 663100 -410.41121 -410.41121 1.4614886 -3.9130624 -8.9311275 17.228656 -410.41121 0 663200 -410.41126 -410.41126 0.25371279 -3.2590119 3.0752327 0.94491758 -410.41126 0 663300 -410.41126 -410.41126 1.0698516 -0.30153349 2.2120429 1.2990452 -410.41126 0 663400 -410.41126 -410.41126 0.10304636 0.23923469 -0.033904888 0.10380926 -410.41126 0 663500 -410.41126 -410.41126 0.042757469 0.045145545 0.060149329 0.022977532 -410.41126 0 663600 -410.41126 -410.41126 7.7734834e-06 2.7825526e-05 -2.3867887e-06 -2.1182872e-06 -410.41126 0 663700 -410.41126 -410.41126 7.9738527e-09 9.4751388e-08 -5.4772198e-08 -1.6057631e-08 -410.41126 0 663800 -410.41126 -410.41126 1.4456906e-08 1.5456135e-08 1.8509013e-08 9.4055702e-09 -410.41126 0 663872 -410.41126 -410.41126 -1.5247929e-08 -1.8064998e-08 -1.4989986e-08 -1.2688805e-08 -410.41126 0 Loop time of 0.829054 on 1 procs for 818 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 = -410.410224053 -410.411261188 -410.411261188 Force two-norm initial, final = 0.520116 2.52249e-11 Force max component initial, final = 0.36346 1.54451e-11 Final line search alpha, max atom move = 1 1.54451e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68767 | 0.68767 | 0.68767 | 0.0 | 82.95 Neigh | 0.027858 | 0.027858 | 0.027858 | 0.0 | 3.36 Comm | 0.025135 | 0.025135 | 0.025135 | 0.0 | 3.03 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00092626 | 0.00092626 | 0.00092626 | 0.0 | 0.11 Other | | 0.08728 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 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 : 663872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663872 -410.43255 -410.43255 -67.407115 317.99936 -279.05881 -241.16189 -410.43255 0 663900 -410.43291 -410.43291 -0.95576896 42.049278 -14.499314 -30.417271 -410.43291 0 664000 -410.43296 -410.43296 9.1005315 10.277163 9.0030764 8.0213551 -410.43296 0 664100 -410.43296 -410.43296 -1.9899512 -3.0664919 -0.16850348 -2.7348581 -410.43296 0 664200 -410.43296 -410.43296 -0.66568704 -0.33937797 -1.1405705 -0.51711263 -410.43296 0 664300 -410.43296 -410.43296 -0.25412643 -0.97794798 0.30102234 -0.085453639 -410.43296 0 664400 -410.43296 -410.43296 -0.012826572 0.0055059598 -0.010792162 -0.033193514 -410.43296 0 664500 -410.43296 -410.43296 -0.011187356 0.0027651626 -0.048781753 0.012454521 -410.43296 0 664600 -410.43296 -410.43296 -1.354976e-05 -1.7325448e-05 -0.00020593264 0.00018260881 -410.43296 0 664700 -410.43296 -410.43296 -1.2334184e-07 -1.4625455e-07 -1.0166769e-07 -1.2210329e-07 -410.43296 0 664775 -410.43296 -410.43296 -1.3772444e-08 -3.7066097e-08 -1.6103493e-08 1.1852259e-08 -410.43296 0 Loop time of 1.06515 on 1 procs for 903 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.43254837 -410.432961027 -410.432961027 Force two-norm initial, final = 0.422501 3.7033e-11 Force max component initial, final = 0.271965 3.16888e-11 Final line search alpha, max atom move = 1 3.16888e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87197 | 0.87197 | 0.87197 | 0.0 | 81.86 Neigh | 0.053959 | 0.053959 | 0.053959 | 0.0 | 5.07 Comm | 0.027606 | 0.027606 | 0.027606 | 0.0 | 2.59 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.0009408 | 0.0009408 | 0.0009408 | 0.0 | 0.09 Other | | 0.1105 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 118 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 664775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664775 -410.43401 -410.43401 23.240489 305.40078 -261.02679 25.347476 -410.43401 0 664800 -410.4341 -410.4341 -1.1840205 -0.23306724 -1.3458979 -1.9730962 -410.4341 0 664900 -410.43411 -410.43411 -1.1438761 -2.2757844 -0.96543376 -0.19041011 -410.43411 0 665000 -410.43411 -410.43411 -0.20361813 -0.14218488 -0.075706971 -0.39296252 -410.43411 0 665100 -410.43411 -410.43411 -0.33475081 -0.67494459 -0.86452796 0.5352201 -410.43411 0 665200 -410.43411 -410.43411 -0.27817385 -0.32151728 -0.28742287 -0.22558139 -410.43411 0 665300 -410.43411 -410.43411 -0.0038653434 -0.0035785138 -0.0042945228 -0.0037229936 -410.43411 0 665400 -410.43411 -410.43411 -4.06533e-06 -9.1676076e-06 4.6906931e-06 -7.7190754e-06 -410.43411 0 665500 -410.43411 -410.43411 -2.5428626e-06 -1.6584804e-06 -3.89234e-06 -2.0777675e-06 -410.43411 0 665591 -410.43411 -410.43411 3.4213579e-08 5.3188967e-09 5.6333214e-08 4.0988628e-08 -410.43411 0 Loop time of 0.802176 on 1 procs for 816 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.43401255 -410.434110179 -410.434110179 Force two-norm initial, final = 0.345079 6.04238e-11 Force max component initial, final = 0.261174 4.81873e-11 Final line search alpha, max atom move = 1 4.81873e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64686 | 0.64686 | 0.64686 | 0.0 | 80.64 Neigh | 0.0043745 | 0.0043745 | 0.0043745 | 0.0 | 0.55 Comm | 0.021769 | 0.021769 | 0.021769 | 0.0 | 2.71 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00085306 | 0.00085306 | 0.00085306 | 0.0 | 0.11 Other | | 0.1282 | | | 15.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 665591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665591 -410.40989 -410.40989 128.29183 266.12386 -221.76141 340.51304 -410.40989 0 665600 -410.41039 -410.41039 -76.79851 -131.00472 52.004691 -151.3955 -410.41039 0 665700 -410.41052 -410.41052 8.2964106 7.7098087 8.1956522 8.9837708 -410.41052 0 665800 -410.41053 -410.41053 0.17752956 -0.67023065 1.454685 -0.2518657 -410.41053 0 665900 -410.41053 -410.41053 0.026237758 0.17131062 -0.14139656 0.048799214 -410.41053 0 666000 -410.41053 -410.41053 -0.0057999799 -0.039994118 0.077593766 -0.054999588 -410.41053 0 666049 -410.41053 -410.41053 -0.014127566 -0.027600953 -0.0043455277 -0.010436216 -410.41053 0 Loop time of 0.382519 on 1 procs for 458 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.409890421 -410.410525953 -410.410525953 Force two-norm initial, final = 0.426243 2.55427e-05 Force max component initial, final = 0.291206 2.36032e-05 Final line search alpha, max atom move = 1 2.36032e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31681 | 0.31681 | 0.31681 | 0.0 | 82.82 Neigh | 0.014138 | 0.014138 | 0.014138 | 0.0 | 3.70 Comm | 0.012514 | 0.012514 | 0.012514 | 0.0 | 3.27 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.03 Modify | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.13 Other | | 0.03847 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 666049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666049 -410.35994 -410.35994 228.61789 201.19409 -167.96494 652.62451 -410.35994 0 666100 -410.36201 -410.36201 24.742346 33.97895 87.995275 -47.747188 -410.36201 0 666200 -410.36206 -410.36206 0.46082719 0.043560403 0.22213315 1.116788 -410.36206 0 666300 -410.36206 -410.36206 -0.22968456 -0.17370627 -0.20468826 -0.31065915 -410.36206 0 666400 -410.36206 -410.36206 -0.1161407 -0.25592822 -0.0026047928 -0.089889093 -410.36206 0 666500 -410.36206 -410.36206 6.8692439e-05 0.00068066319 -0.00081644834 0.00034186246 -410.36206 0 666600 -410.36206 -410.36206 0.00015817217 -0.0001827027 0.00036250418 0.00029471503 -410.36206 0 666700 -410.36206 -410.36206 1.8975026e-06 8.7901183e-07 2.9678966e-06 1.8455995e-06 -410.36206 0 666800 -410.36206 -410.36206 2.2425275e-08 -1.7064894e-07 -1.9683237e-08 2.57608e-07 -410.36206 0 666810 -410.36206 -410.36206 3.6849461e-09 1.7557147e-08 9.6803881e-09 -1.6182696e-08 -410.36206 0 Loop time of 0.775339 on 1 procs for 761 steps with 116 atoms 83.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.359937073 -410.362062586 -410.362062586 Force two-norm initial, final = 0.629145 2.94093e-11 Force max component initial, final = 0.558181 1.50187e-11 Final line search alpha, max atom move = 1 1.50187e-11 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65984 | 0.65984 | 0.65984 | 0.0 | 85.10 Neigh | 0.028255 | 0.028255 | 0.028255 | 0.0 | 3.64 Comm | 0.02126 | 0.02126 | 0.02126 | 0.0 | 2.74 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00084829 | 0.00084829 | 0.00084829 | 0.0 | 0.11 Other | | 0.06499 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 666810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666810 -410.28835 -410.28835 306.79269 118.38608 -109.64503 911.63701 -410.28835 0 666900 -410.2924 -410.2924 -22.523173 -13.640916 -20.088412 -33.840189 -410.2924 0 667000 -410.2924 -410.2924 3.3388688 1.9666564 2.9288606 5.1210895 -410.2924 0 667100 -410.29241 -410.29241 0.03576487 0.050936369 0.04310572 0.01325252 -410.29241 0 667200 -410.29241 -410.29241 -0.01103505 -0.0068894102 -0.0073686092 -0.018847132 -410.29241 0 667300 -410.29241 -410.29241 0.00047084293 -0.00023493025 -0.00029247563 0.0019399347 -410.29241 0 667400 -410.29241 -410.29241 4.6637095e-05 4.8751439e-05 7.4766453e-05 1.6393392e-05 -410.29241 0 667500 -410.29241 -410.29241 5.1321949e-08 -1.0331891e-06 7.8094473e-07 4.0621024e-07 -410.29241 0 667600 -410.29241 -410.29241 2.1382343e-09 1.7765467e-08 -5.8628989e-10 -1.0764474e-08 -410.29241 0 667602 -410.29241 -410.29241 1.4906057e-08 7.3409682e-09 1.7627828e-08 1.9749375e-08 -410.29241 0 Loop time of 0.860654 on 1 procs for 792 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.288353445 -410.292405369 -410.292405369 Force two-norm initial, final = 0.834328 2.54452e-11 Force max component initial, final = 0.779851 1.68913e-11 Final line search alpha, max atom move = 1 1.68913e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71941 | 0.71941 | 0.71941 | 0.0 | 83.59 Neigh | 0.020216 | 0.020216 | 0.020216 | 0.0 | 2.35 Comm | 0.050337 | 0.050337 | 0.050337 | 0.0 | 5.85 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.09 Other | | 0.06973 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 667602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667602 -410.20184 -410.20184 355.21079 30.708477 -56.513877 1091.4378 -410.20184 0 667700 -410.20754 -410.20754 -6.9192523 -11.673241 -17.695466 8.610951 -410.20754 0 667800 -410.20755 -410.20755 -2.4060578 -1.5867661 0.78195351 -6.4133609 -410.20755 0 667900 -410.20755 -410.20755 -1.4787289 -2.9548335 -1.875345 0.39399186 -410.20755 0 668000 -410.20755 -410.20755 -0.0033378759 0.06578582 -0.047678949 -0.028120498 -410.20755 0 668100 -410.20755 -410.20755 6.4713572e-05 -0.00047488116 -0.0003855489 0.0010545708 -410.20755 0 668200 -410.20755 -410.20755 4.2007796e-06 2.5369771e-05 7.8593696e-06 -2.0626802e-05 -410.20755 0 668300 -410.20755 -410.20755 2.9029348e-07 -3.7086795e-07 1.9901592e-07 1.0427325e-06 -410.20755 0 668399 -410.20755 -410.20755 -2.3293656e-08 2.1935106e-08 -4.3814487e-08 -4.8001586e-08 -410.20755 0 Loop time of 0.788051 on 1 procs for 797 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 = -410.201839106 -410.207548927 -410.207548927 Force two-norm initial, final = 0.988369 6.14617e-11 Force max component initial, final = 0.933882 4.1064e-11 Final line search alpha, max atom move = 1 4.1064e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65363 | 0.65363 | 0.65363 | 0.0 | 82.94 Neigh | 0.036123 | 0.036123 | 0.036123 | 0.0 | 4.58 Comm | 0.024503 | 0.024503 | 0.024503 | 0.0 | 3.11 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 0.11 Other | | 0.07283 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 668399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668399 -410.10748 -410.10748 376.717 -48.654766 -17.037708 1195.8435 -410.10748 0 668400 -410.10781 -410.10781 -389.20966 -500.45757 -472.94861 -194.2228 -410.10781 0 668500 -410.11415 -410.11415 9.5099904 6.3559981 5.6191758 16.554797 -410.11415 0 668600 -410.11418 -410.11418 0.29119871 5.6104676 2.9110997 -7.6479712 -410.11418 0 668700 -410.11418 -410.11418 -0.23016202 -0.27399572 -0.32351632 -0.092974019 -410.11418 0 668800 -410.11418 -410.11418 -0.0011105824 -0.00084017794 -0.00085344764 -0.0016381218 -410.11418 0 668826 -410.11418 -410.11418 -0.00033665013 -0.0003428148 -0.00032534256 -0.00034179305 -410.11418 0 Loop time of 0.374688 on 1 procs for 427 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 = -410.107477256 -410.114177999 -410.114177999 Force two-norm initial, final = 1.08272 5.05511e-07 Force max component initial, final = 1.0235 2.93555e-07 Final line search alpha, max atom move = 1 2.93555e-07 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29665 | 0.29665 | 0.29665 | 0.0 | 79.17 Neigh | 0.028348 | 0.028348 | 0.028348 | 0.0 | 7.57 Comm | 0.013054 | 0.013054 | 0.013054 | 0.0 | 3.48 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.02 Modify | 0.00040746 | 0.00040746 | 0.00040746 | 0.0 | 0.11 Other | | 0.03615 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 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 : 668826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668826 -410.01164 -410.01164 377.80989 -111.38054 3.3936207 1241.4166 -410.01164 0 668900 -410.01855 -410.01855 -3.8587237 12.131886 -5.8535092 -17.854548 -410.01855 0 669000 -410.01862 -410.01862 3.2230223 -0.26241213 4.7584797 5.1729993 -410.01862 0 669100 -410.01862 -410.01862 0.002400589 1.2382655e-05 0.0081429971 -0.00095361259 -410.01862 0 669200 -410.01862 -410.01862 0.00010784231 0.00099303695 0.0010762169 -0.0017457269 -410.01862 0 669300 -410.01862 -410.01862 -4.0017813e-08 -6.875112e-08 4.5423363e-07 -5.0553594e-07 -410.01862 0 669362 -410.01862 -410.01862 -2.9088164e-08 -2.35398e-08 -2.9815975e-08 -3.3908717e-08 -410.01862 0 Loop time of 0.494759 on 1 procs for 536 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 = -410.011641166 -410.018616581 -410.018616581 Force two-norm initial, final = 1.12571 4.42316e-11 Force max component initial, final = 1.06281 2.90245e-11 Final line search alpha, max atom move = 1 2.90245e-11 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39414 | 0.39414 | 0.39414 | 0.0 | 79.66 Neigh | 0.033609 | 0.033609 | 0.033609 | 0.0 | 6.79 Comm | 0.017094 | 0.017094 | 0.017094 | 0.0 | 3.46 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.12 Other | | 0.04922 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 669362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669362 -409.91961 -409.91961 364.26099 -151.34772 8.7039163 1235.4268 -409.91961 0 669400 -409.92604 -409.92604 -27.573626 -5.6287582 -37.5705 -39.52162 -409.92604 0 669500 -409.92623 -409.92623 -0.77069903 2.7921039 -1.7830285 -3.3211725 -409.92623 0 669600 -409.92623 -409.92623 0.55356367 2.6828959 -2.2205629 1.198358 -409.92623 0 669700 -409.92623 -409.92623 -0.00049342859 -0.0059571827 0.0015458227 0.0029310743 -409.92623 0 669800 -409.92623 -409.92623 -1.3802363e-06 -1.9220253e-06 -1.0153378e-06 -1.2033458e-06 -409.92623 0 669892 -409.92623 -409.92623 7.2481878e-09 3.4640137e-10 1.3217948e-08 8.1802145e-09 -409.92623 0 Loop time of 0.459326 on 1 procs for 530 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.919606143 -409.926234375 -409.926234375 Force two-norm initial, final = 1.12109 1.4485e-11 Force max component initial, final = 1.05801 1.13228e-11 Final line search alpha, max atom move = 1 1.13228e-11 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36543 | 0.36543 | 0.36543 | 0.0 | 79.56 Neigh | 0.032933 | 0.032933 | 0.032933 | 0.0 | 7.17 Comm | 0.015757 | 0.015757 | 0.015757 | 0.0 | 3.43 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.12 Other | | 0.04458 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 77 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 669892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669892 -409.90611 -409.90611 94.14492 31.239244 -56.929825 308.12534 -409.90611 0 669900 -409.90634 -409.90634 28.094859 27.802651 -0.5307802 57.012706 -409.90634 0 670000 -409.90645 -409.90645 6.1302816 3.4572254 7.8924554 7.041164 -409.90645 0 670100 -409.90645 -409.90645 0.30525237 0.58771552 0.44113975 -0.11309815 -409.90645 0 670200 -409.90645 -409.90645 0.043096431 0.013726596 0.022879224 0.092683472 -409.90645 0 670300 -409.90645 -409.90645 -0.012227424 -0.011370271 0.0023846089 -0.027696611 -409.90645 0 670400 -409.90645 -409.90645 2.3843952e-07 -5.6223253e-06 7.2825232e-06 -9.4487931e-07 -409.90645 0 670500 -409.90645 -409.90645 -1.001067e-09 -4.2301893e-08 -1.6843038e-08 5.614173e-08 -409.90645 0 670537 -409.90645 -409.90645 1.6673815e-08 -1.3564281e-08 3.607882e-08 2.7506905e-08 -409.90645 0 Loop time of 0.622434 on 1 procs for 645 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 = -409.906109653 -409.906453215 -409.906453215 Force two-norm initial, final = 0.279006 6.50979e-11 Force max component initial, final = 0.263956 3.0911e-11 Final line search alpha, max atom move = 1 3.0911e-11 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50588 | 0.50588 | 0.50588 | 0.0 | 81.27 Neigh | 0.014396 | 0.014396 | 0.014396 | 0.0 | 2.31 Comm | 0.033326 | 0.033326 | 0.033326 | 0.0 | 5.35 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00060654 | 0.00060654 | 0.00060654 | 0.0 | 0.10 Other | | 0.06808 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 670537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670537 -409.81521 -409.81521 358.34873 -142.86602 14.501556 1203.4107 -409.81521 0 670600 -409.82115 -409.82115 -19.113746 -18.03745 0.45228872 -39.756078 -409.82115 0 670700 -409.82123 -409.82123 0.95557735 0.4757505 0.56512157 1.82586 -409.82123 0 670800 -409.82123 -409.82123 1.3322087 2.5081527 0.46156603 1.0269072 -409.82123 0 670900 -409.82123 -409.82123 0.035921333 0.7243738 -0.53420333 -0.082406478 -409.82123 0 671000 -409.82123 -409.82123 0.0060075353 0.0097062818 -0.0012362497 0.0095525738 -409.82123 0 671100 -409.82123 -409.82123 8.0357052e-05 1.0712148e-05 0.00020286903 2.7489983e-05 -409.82123 0 671134 -409.82123 -409.82123 2.0309276e-05 2.0726027e-05 1.3902357e-05 2.6299444e-05 -409.82123 0 Loop time of 0.654205 on 1 procs for 597 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.815210958 -409.821234202 -409.821234202 Force two-norm initial, final = 1.0886 3.24075e-08 Force max component initial, final = 1.03099 2.25279e-08 Final line search alpha, max atom move = 1 2.25279e-08 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52368 | 0.52368 | 0.52368 | 0.0 | 80.05 Neigh | 0.046388 | 0.046388 | 0.046388 | 0.0 | 7.09 Comm | 0.018394 | 0.018394 | 0.018394 | 0.0 | 2.81 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.09 Other | | 0.065 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 100 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 671134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671134 -409.74179 -409.74179 315.33313 -146.02946 13.636645 1078.3922 -409.74179 0 671200 -409.74647 -409.74647 -11.797182 3.7900455 -24.590781 -14.590812 -409.74647 0 671300 -409.74654 -409.74654 4.574195 8.0102636 -0.034350394 5.7466716 -409.74654 0 671400 -409.74654 -409.74654 0.063189472 0.31418179 0.28447998 -0.40909336 -409.74654 0 671500 -409.74654 -409.74654 0.0012143908 0.0094925643 0.0085757878 -0.01442518 -409.74654 0 671600 -409.74654 -409.74654 1.2479229e-05 1.448712e-05 1.0240548e-05 1.2710018e-05 -409.74654 0 671700 -409.74654 -409.74654 5.4222666e-09 1.681676e-08 1.4469197e-09 -1.9968802e-09 -409.74654 0 671722 -409.74654 -409.74654 -8.5798526e-08 -8.1547835e-08 -1.0633515e-07 -6.951259e-08 -409.74654 0 Loop time of 0.888092 on 1 procs for 588 steps with 116 atoms 58.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.741794752 -409.746541946 -409.746541946 Force two-norm initial, final = 0.976117 1.29815e-10 Force max component initial, final = 0.924174 9.11517e-11 Final line search alpha, max atom move = 1 9.11517e-11 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71737 | 0.71737 | 0.71737 | 0.0 | 80.78 Neigh | 0.029148 | 0.029148 | 0.029148 | 0.0 | 3.28 Comm | 0.029733 | 0.029733 | 0.029733 | 0.0 | 3.35 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.07 Other | | 0.1111 | | | 12.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 671722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671722 -409.6799 -409.6799 264.85771 -135.32052 10.669611 919.22405 -409.6799 0 671800 -409.68331 -409.68331 -1.8331988 -2.9230995 -1.7384902 -0.83800664 -409.68331 0 671900 -409.68333 -409.68333 -0.18256844 -0.28611502 0.98549389 -1.2470842 -409.68333 0 672000 -409.68333 -409.68333 -0.005718514 0.3777873 -0.41650381 0.021560966 -409.68333 0 672100 -409.68333 -409.68333 0.009837235 0.017130061 0.0070928809 0.0052887628 -409.68333 0 672200 -409.68333 -409.68333 5.9762608e-07 2.8661576e-06 5.9818882e-07 -1.6714682e-06 -409.68333 0 672300 -409.68333 -409.68333 -8.7857722e-08 -1.2112115e-07 -5.8658815e-08 -8.37932e-08 -409.68333 0 672340 -409.68333 -409.68333 3.349408e-09 -4.4348827e-09 2.596777e-09 1.188633e-08 -409.68333 0 Loop time of 0.770472 on 1 procs for 618 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 = -409.67989743 -409.68332681 -409.68332681 Force two-norm initial, final = 0.832891 2.20724e-11 Force max component initial, final = 0.787994 1.01883e-11 Final line search alpha, max atom move = 1 1.01883e-11 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63397 | 0.63397 | 0.63397 | 0.0 | 82.28 Neigh | 0.027137 | 0.027137 | 0.027137 | 0.0 | 3.52 Comm | 0.026718 | 0.026718 | 0.026718 | 0.0 | 3.47 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.08 Other | | 0.08192 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 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 : 672340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672340 -409.62936 -409.62936 216.89607 -103.12574 6.9894972 746.82446 -409.62936 0 672400 -409.63157 -409.63157 15.593212 25.870826 20.241462 0.66734767 -409.63157 0 672500 -409.63163 -409.63163 1.0978936 1.4935571 -0.26319147 2.0633152 -409.63163 0 672600 -409.63163 -409.63163 0.27153018 0.87697403 -0.83206623 0.76968273 -409.63163 0 672700 -409.63163 -409.63163 -0.023975618 -0.029063947 -0.017865855 -0.024997054 -409.63163 0 672800 -409.63163 -409.63163 -0.0022443102 -0.0027527019 -0.0023663016 -0.001613927 -409.63163 0 672891 -409.63163 -409.63163 0.00016411426 0.00013828874 8.2191744e-05 0.00027186228 -409.63163 0 Loop time of 0.692198 on 1 procs for 551 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 = -409.629355977 -409.631628904 -409.631628904 Force two-norm initial, final = 0.675944 3.38687e-07 Force max component initial, final = 0.640364 2.3309e-07 Final line search alpha, max atom move = 1 2.3309e-07 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58105 | 0.58105 | 0.58105 | 0.0 | 83.94 Neigh | 0.033478 | 0.033478 | 0.033478 | 0.0 | 4.84 Comm | 0.018383 | 0.018383 | 0.018383 | 0.0 | 2.66 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.01 Modify | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.09 Other | | 0.05858 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 672891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672891 -409.59001 -409.59001 174.42966 -53.631926 4.8303026 572.0906 -409.59001 0 672900 -409.59107 -409.59107 -160.93413 -361.35566 44.223369 -165.6701 -409.59107 0 673000 -409.59136 -409.59136 0.18641649 -4.3537916 -2.9380743 7.8511153 -409.59136 0 673100 -409.59136 -409.59136 -2.0104381 -1.2843862 -3.2347317 -1.5121964 -409.59136 0 673200 -409.59136 -409.59136 -0.00076726122 0.33686418 -0.0078550782 -0.33131088 -409.59136 0 673300 -409.59136 -409.59136 0.0096260719 -0.060149777 -0.0079708839 0.096998877 -409.59136 0 673400 -409.59136 -409.59136 2.3046427e-05 9.5207272e-05 -5.4919609e-05 2.8851617e-05 -409.59136 0 673500 -409.59136 -409.59136 0.00012630841 0.00022612386 7.8703112e-05 7.4098244e-05 -409.59136 0 673600 -409.59136 -409.59136 2.9183651e-06 2.9914309e-06 2.565374e-06 3.1982904e-06 -409.59136 0 673689 -409.59136 -409.59136 -3.3198913e-09 -3.0692418e-09 -4.4551208e-09 -2.4353112e-09 -409.59136 0 Loop time of 0.747328 on 1 procs for 798 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.590005494 -409.591358389 -409.591358389 Force two-norm initial, final = 0.515702 7.36858e-12 Force max component initial, final = 0.490638 3.82143e-12 Final line search alpha, max atom move = 1 3.82143e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61936 | 0.61936 | 0.61936 | 0.0 | 82.88 Neigh | 0.025497 | 0.025497 | 0.025497 | 0.0 | 3.41 Comm | 0.024042 | 0.024042 | 0.024042 | 0.0 | 3.22 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.03 Modify | 0.0008955 | 0.0008955 | 0.0008955 | 0.0 | 0.12 Other | | 0.07734 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 673689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673689 -409.56219 -409.56219 129.1988 -10.714994 2.9486051 395.3628 -409.56219 0 673700 -409.56274 -409.56274 29.900696 19.605656 39.509431 30.587002 -409.56274 0 673800 -409.56285 -409.56285 -1.4322928 -1.0366914 -2.148626 -1.1115609 -409.56285 0 673900 -409.56285 -409.56285 -1.6901845 -2.7442951 -1.1063271 -1.2199313 -409.56285 0 674000 -409.56285 -409.56285 -0.70171582 -0.90837393 -0.45246673 -0.74430682 -409.56285 0 674100 -409.56285 -409.56285 0.78628373 0.26368976 1.0380232 1.0571382 -409.56285 0 674200 -409.56285 -409.56285 0.00034266964 0.026664083 -0.0073946282 -0.018241446 -409.56285 0 674300 -409.56285 -409.56285 0.017626196 0.010749136 0.074205368 -0.032075915 -409.56285 0 674400 -409.56285 -409.56285 -0.027630901 -0.026781719 -0.028238892 -0.027872093 -409.56285 0 674500 -409.56285 -409.56285 1.3547301e-06 3.2224987e-06 -6.4214599e-06 7.2631516e-06 -409.56285 0 674507 -409.56285 -409.56285 4.5739157e-08 1.4570279e-05 -7.7382645e-06 -6.6947966e-06 -409.56285 0 Loop time of 0.991295 on 1 procs for 818 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.56218888 -409.56285243 -409.56285243 Force two-norm initial, final = 0.355478 1.56729e-08 Force max component initial, final = 0.339128 1.24996e-08 Final line search alpha, max atom move = 1 1.24996e-08 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83667 | 0.83667 | 0.83667 | 0.0 | 84.40 Neigh | 0.016517 | 0.016517 | 0.016517 | 0.0 | 1.67 Comm | 0.034425 | 0.034425 | 0.034425 | 0.0 | 3.47 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00075936 | 0.00075936 | 0.00075936 | 0.0 | 0.08 Other | | 0.1028 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 674507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674507 -409.54678 -409.54678 74.858577 9.6458207 -1.4439894 216.3739 -409.54678 0 674600 -409.54698 -409.54698 -3.479454 -0.91948176 -6.2577632 -3.2611172 -409.54698 0 674700 -409.54699 -409.54699 -1.2525224 -1.937342 -0.26489581 -1.5553295 -409.54699 0 674800 -409.54699 -409.54699 -0.19142259 -0.37148991 -0.15414265 -0.048635227 -409.54699 0 674900 -409.54699 -409.54699 -2.2936838e-06 -5.2618318e-05 4.0567753e-05 5.1695133e-06 -409.54699 0 674926 -409.54699 -409.54699 0.00026737219 0.00024966259 0.00013348333 0.00041897064 -409.54699 0 Loop time of 0.339231 on 1 procs for 419 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.546776255 -409.546985382 -409.546985382 Force two-norm initial, final = 0.195067 5.46119e-07 Force max component initial, final = 0.18562 3.5942e-07 Final line search alpha, max atom move = 1 3.5942e-07 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2818 | 0.2818 | 0.2818 | 0.0 | 83.07 Neigh | 0.01307 | 0.01307 | 0.01307 | 0.0 | 3.85 Comm | 0.010875 | 0.010875 | 0.010875 | 0.0 | 3.21 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00036669 | 0.00036669 | 0.00036669 | 0.0 | 0.11 Other | | 0.03304 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 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 : 674926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674926 -409.54459 -409.54459 14.568652 14.567754 -9.4010196 38.539223 -409.54459 0 675000 -409.54461 -409.54461 -1.1357016 -3.7083451 1.5781627 -1.2769224 -409.54461 0 675100 -409.54461 -409.54461 0.25381527 0.22700285 0.26837416 0.26606878 -409.54461 0 675200 -409.54461 -409.54461 0.12957395 0.15260108 0.081606823 0.15451394 -409.54461 0 675300 -409.54461 -409.54461 -0.28905525 -0.15311498 -0.41851795 -0.29553281 -409.54461 0 675400 -409.54461 -409.54461 0.0023795993 0.0009102308 0.0038375916 0.0023909756 -409.54461 0 675457 -409.54461 -409.54461 1.9266906e-05 5.4097761e-05 6.8250488e-05 -6.4547532e-05 -409.54461 0 Loop time of 0.431122 on 1 procs for 531 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 = -409.544594263 -409.544609847 -409.544609847 Force two-norm initial, final = 0.0397639 1.00115e-07 Force max component initial, final = 0.0330639 5.85555e-08 Final line search alpha, max atom move = 1 5.85555e-08 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37049 | 0.37049 | 0.37049 | 0.0 | 85.94 Neigh | 0.0024002 | 0.0024002 | 0.0024002 | 0.0 | 0.56 Comm | 0.01344 | 0.01344 | 0.01344 | 0.0 | 3.12 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.12 Other | | 0.04417 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 675457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675457 -409.55566 -409.55566 -46.23823 14.287377 -17.583422 -135.41865 -409.55566 0 675500 -409.55575 -409.55575 -4.3337841 -8.8166988 -9.1051917 4.9205381 -409.55575 0 675600 -409.55576 -409.55576 -0.60935112 1.1221647 0.96879695 -3.919015 -409.55576 0 675700 -409.55576 -409.55576 0.44869295 0.039042163 0.2204808 1.0865559 -409.55576 0 675800 -409.55576 -409.55576 0.0093583477 0.099733686 -0.020592112 -0.051066531 -409.55576 0 675900 -409.55576 -409.55576 -0.00018728252 -0.00024670442 -0.00023953721 -7.5605909e-05 -409.55576 0 676000 -409.55576 -409.55576 -2.8980249e-08 -1.1758257e-07 -1.2520617e-07 1.55848e-07 -409.55576 0 676090 -409.55576 -409.55576 -7.8478576e-09 -2.1077488e-08 3.0651694e-09 -5.5312539e-09 -409.55576 0 Loop time of 0.622421 on 1 procs for 633 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.55566358 -409.555756971 -409.555756971 Force two-norm initial, final = 0.124304 2.01436e-11 Force max component initial, final = 0.116181 1.80822e-11 Final line search alpha, max atom move = 1 1.80822e-11 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54255 | 0.54255 | 0.54255 | 0.0 | 87.17 Neigh | 0.013462 | 0.013462 | 0.013462 | 0.0 | 2.16 Comm | 0.016045 | 0.016045 | 0.016045 | 0.0 | 2.58 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.09 Other | | 0.04967 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 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 : 676090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676090 -409.57909 -409.57909 -102.77029 19.073552 -21.674155 -305.71026 -409.57909 0 676100 -409.57945 -409.57945 8.4688155 109.60206 58.748949 -142.94456 -409.57945 0 676200 -409.57952 -409.57952 0.19824186 0.21605902 -0.027661365 0.40632793 -409.57952 0 676300 -409.57952 -409.57952 -0.17622001 -0.14299645 -0.4283926 0.042729029 -409.57952 0 676400 -409.57952 -409.57952 -0.34814202 -0.73661906 -0.6539504 0.34614339 -409.57952 0 676500 -409.57952 -409.57952 0.0010063385 0.01301853 -0.00038935173 -0.009610163 -409.57952 0 676600 -409.57952 -409.57952 0.00012505213 0.00048445159 -0.0001802931 7.0997897e-05 -409.57952 0 676700 -409.57952 -409.57952 5.7487298e-07 1.2285692e-06 4.3235708e-07 6.3692672e-08 -409.57952 0 676727 -409.57952 -409.57952 -1.6830934e-06 -2.287749e-06 -3.0179993e-06 2.5646793e-07 -409.57952 0 Loop time of 0.6148 on 1 procs for 637 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 = -409.579093457 -409.579523737 -409.579523737 Force two-norm initial, final = 0.276509 4.39077e-09 Force max component initial, final = 0.26227 2.58893e-09 Final line search alpha, max atom move = 1 2.58893e-09 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51205 | 0.51205 | 0.51205 | 0.0 | 83.29 Neigh | 0.035141 | 0.035141 | 0.035141 | 0.0 | 5.72 Comm | 0.017244 | 0.017244 | 0.017244 | 0.0 | 2.80 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.10 Other | | 0.04964 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 676727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676727 -409.61385 -409.61385 -151.13236 43.327787 -21.549078 -475.17578 -409.61385 0 676800 -409.61485 -409.61485 -1.2126717 0.13126155 0.59628099 -4.3655577 -409.61485 0 676900 -409.61486 -409.61486 0.14338553 -0.43658389 0.74813452 0.11860596 -409.61486 0 677000 -409.61486 -409.61486 -0.027762788 0.19083541 0.11425868 -0.38838245 -409.61486 0 677100 -409.61486 -409.61486 0.00091938715 0.00047740097 0.0015318915 0.00074886901 -409.61486 0 677104 -409.61486 -409.61486 -0.0012807154 -0.0067907304 -0.00042674526 0.0033753294 -409.61486 0 Loop time of 0.310962 on 1 procs for 377 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 = -409.613847125 -409.614857263 -409.614857263 Force two-norm initial, final = 0.428806 1.03938e-05 Force max component initial, final = 0.407615 5.82408e-06 Final line search alpha, max atom move = 1 5.82408e-06 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25647 | 0.25647 | 0.25647 | 0.0 | 82.48 Neigh | 0.014622 | 0.014622 | 0.014622 | 0.0 | 4.70 Comm | 0.010208 | 0.010208 | 0.010208 | 0.0 | 3.28 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.03 Modify | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.11 Other | | 0.02921 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 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 : 677104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677104 -409.65961 -409.65961 -196.42859 80.893034 -20.569119 -649.6097 -409.65961 0 677200 -409.66144 -409.66144 -17.057969 -6.398232 -35.624289 -9.1513859 -409.66144 0 677300 -409.66146 -409.66146 0.30257722 0.65468017 2.861966 -2.6089145 -409.66146 0 677400 -409.66146 -409.66146 0.0074687061 0.052504597 -0.072825383 0.042726905 -409.66146 0 677500 -409.66146 -409.66146 -0.00036504527 -0.0042447787 -0.0047065289 0.0078561718 -409.66146 0 677554 -409.66146 -409.66146 -1.750094e-06 -3.1501899e-05 -2.8097118e-05 5.4348736e-05 -409.66146 0 Loop time of 0.412178 on 1 procs for 450 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 = -409.65960945 -409.661458664 -409.661458664 Force two-norm initial, final = 0.586184 7.21702e-08 Force max component initial, final = 0.557165 4.66175e-08 Final line search alpha, max atom move = 1 4.66175e-08 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32342 | 0.32342 | 0.32342 | 0.0 | 78.47 Neigh | 0.036408 | 0.036408 | 0.036408 | 0.0 | 8.83 Comm | 0.014098 | 0.014098 | 0.014098 | 0.0 | 3.42 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.11 Other | | 0.03773 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 677554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677554 -409.71694 -409.71694 -247.01352 108.09574 -21.549006 -827.5873 -409.71694 0 677600 -409.71979 -409.71979 -12.687645 -32.103647 -9.695328 3.736041 -409.71979 0 677700 -409.71991 -409.71991 0.43726616 1.2853673 3.407077 -3.3806459 -409.71991 0 677800 -409.71991 -409.71991 0.036053553 -0.37456262 0.48221214 0.00051114314 -409.71991 0 677900 -409.71991 -409.71991 -0.12523758 -0.31452127 -0.24939938 0.18820792 -409.71991 0 678000 -409.71991 -409.71991 -7.8250257e-06 0.00041063166 -0.00037565519 -5.8451545e-05 -409.71991 0 678100 -409.71991 -409.71991 1.7483941e-07 1.8542353e-07 1.1428939e-07 2.248053e-07 -409.71991 0 678190 -409.71991 -409.71991 -3.213976e-09 -1.6413199e-08 2.6392303e-10 6.5073482e-09 -409.71991 0 Loop time of 0.662906 on 1 procs for 636 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 = -409.716940064 -409.719911592 -409.719911592 Force two-norm initial, final = 0.745654 1.86988e-11 Force max component initial, final = 0.709676 1.40695e-11 Final line search alpha, max atom move = 1 1.40695e-11 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54975 | 0.54975 | 0.54975 | 0.0 | 82.93 Neigh | 0.033273 | 0.033273 | 0.033273 | 0.0 | 5.02 Comm | 0.018063 | 0.018063 | 0.018063 | 0.0 | 2.72 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 0.10 Other | | 0.06106 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 678190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678190 -409.78673 -409.78673 -300.79539 114.58151 -24.43839 -992.52929 -409.78673 0 678200 -409.79017 -409.79017 -51.633888 147.85688 152.48148 -455.24002 -409.79017 0 678300 -409.79102 -409.79102 -5.8905979 3.3539249 -1.2748432 -19.750875 -409.79102 0 678400 -409.79103 -409.79103 0.19715017 1.1789229 1.0956806 -1.683153 -409.79103 0 678500 -409.79103 -409.79103 -0.0083028996 0.37410571 -0.33353972 -0.065474681 -409.79103 0 678600 -409.79103 -409.79103 3.8775811e-05 0.00036308717 -0.0002112619 -3.5497834e-05 -409.79103 0 678700 -409.79103 -409.79103 5.5387192e-07 4.8069901e-07 1.0762751e-06 1.0464163e-07 -409.79103 0 678800 -409.79103 -409.79103 1.2279566e-08 9.6222812e-09 1.5604036e-08 1.161238e-08 -409.79103 0 678863 -409.79103 -409.79103 1.7493977e-09 1.0801146e-09 2.2679905e-09 1.9000881e-09 -409.79103 0 Loop time of 0.726402 on 1 procs for 673 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 = -409.786730517 -409.791030383 -409.791030383 Force two-norm initial, final = 0.892111 3.32652e-12 Force max component initial, final = 0.850904 1.94382e-12 Final line search alpha, max atom move = 1 1.94382e-12 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61213 | 0.61213 | 0.61213 | 0.0 | 84.27 Neigh | 0.026301 | 0.026301 | 0.026301 | 0.0 | 3.62 Comm | 0.018234 | 0.018234 | 0.018234 | 0.0 | 2.51 Output | 0.011953 | 0.011953 | 0.011953 | 0.0 | 1.65 Modify | 0.00063491 | 0.00063491 | 0.00063491 | 0.0 | 0.09 Other | | 0.05715 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 678863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678863 -409.86919 -409.86919 -345.88482 109.82864 -25.743065 -1121.74 -409.86919 0 678900 -409.87452 -409.87452 3.5966848 2.5828691 2.8046397 5.4025454 -409.87452 0 679000 -409.8748 -409.8748 0.52061828 0.97249114 2.9011799 -2.3118161 -409.8748 0 679100 -409.8748 -409.8748 -0.50583791 -0.74666942 -1.7203338 0.94948945 -409.8748 0 679200 -409.8748 -409.8748 -0.24603042 -0.28715812 -0.40100755 -0.049925593 -409.8748 0 679300 -409.8748 -409.8748 0.095477019 0.31301349 0.057942966 -0.084525402 -409.8748 0 679400 -409.8748 -409.8748 0.00035820453 0.0029630696 0.00046972739 -0.0023581834 -409.8748 0 679414 -409.8748 -409.8748 0.0029328042 0.0027516055 0.0024936404 0.0035531667 -409.8748 0 Loop time of 0.677007 on 1 procs for 551 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 = -409.869186872 -409.874799694 -409.874799694 Force two-norm initial, final = 1.00726 6.4205e-06 Force max component initial, final = 0.961386 3.0457e-06 Final line search alpha, max atom move = 1 3.0457e-06 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57948 | 0.57948 | 0.57948 | 0.0 | 85.59 Neigh | 0.036977 | 0.036977 | 0.036977 | 0.0 | 5.46 Comm | 0.015965 | 0.015965 | 0.015965 | 0.0 | 2.36 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00050735 | 0.00050735 | 0.00050735 | 0.0 | 0.07 Other | | 0.04398 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 80 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 679414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679414 -409.96301 -409.96301 -376.38946 97.689915 -24.766415 -1202.0919 -409.96301 0 679500 -409.96966 -409.96966 31.399982 40.129782 -1.8344465 55.904611 -409.96966 0 679600 -409.96969 -409.96969 -0.68705982 1.3332117 -3.7520307 0.35763953 -409.96969 0 679700 -409.96969 -409.96969 2.5783053 1.8288428 3.2118572 2.6942159 -409.96969 0 679800 -409.96969 -409.96969 -0.0063819231 -0.036737786 -0.038029569 0.055621586 -409.96969 0 679888 -409.96969 -409.96969 -0.00014179893 0.00028396554 0.00048150791 -0.0011908703 -409.96969 0 Loop time of 0.682769 on 1 procs for 474 steps with 116 atoms 58.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.963010911 -409.969686925 -409.969686925 Force two-norm initial, final = 1.07999 1.19485e-06 Force max component initial, final = 1.0299 1.02047e-06 Final line search alpha, max atom move = 1 1.02047e-06 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50329 | 0.50329 | 0.50329 | 0.0 | 73.71 Neigh | 0.041432 | 0.041432 | 0.041432 | 0.0 | 6.07 Comm | 0.013258 | 0.013258 | 0.013258 | 0.0 | 1.94 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00047135 | 0.00047135 | 0.00047135 | 0.0 | 0.07 Other | | 0.1242 | | | 18.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 679888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679888 -410.06527 -410.06527 -392.08573 72.463172 -18.249218 -1230.4712 -410.06527 0 679900 -410.07133 -410.07133 76.232689 47.413373 114.49574 66.788948 -410.07133 0 680000 -410.07255 -410.07255 -6.3334467 -15.410711 -7.6335582 4.0439286 -410.07255 0 680100 -410.07257 -410.07257 -4.1662506 -4.7100836 -7.6685334 -0.12013477 -410.07257 0 680200 -410.07257 -410.07257 -2.8378818 -2.432551 -3.0278271 -3.0532672 -410.07257 0 680300 -410.07257 -410.07257 -1.7299195 -2.7408479 -1.49168 -0.95723069 -410.07257 0 680400 -410.07257 -410.07257 -6.2248456e-05 0.0050046273 0.0012074924 -0.0063988651 -410.07257 0 680497 -410.07257 -410.07257 0.00066195008 0.0009549431 0.0043024046 -0.0032714975 -410.07257 0 Loop time of 0.598807 on 1 procs for 609 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 = -410.065266832 -410.072573748 -410.072573748 Force two-norm initial, final = 1.10673 6.25637e-06 Force max component initial, final = 1.05384 3.68357e-06 Final line search alpha, max atom move = 1 3.68357e-06 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44822 | 0.44822 | 0.44822 | 0.0 | 74.85 Neigh | 0.038954 | 0.038954 | 0.038954 | 0.0 | 6.51 Comm | 0.018579 | 0.018579 | 0.018579 | 0.0 | 3.10 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.10 Other | | 0.09234 | | | 15.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 83 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 680497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680497 -410.17132 -410.17132 -386.12626 39.596068 3.7959159 -1201.7708 -410.17132 0 680500 -410.17298 -410.17298 715.54978 -87.2666 202.41065 2031.5053 -410.17298 0 680600 -410.17862 -410.17862 -10.321954 -22.219085 5.7611151 -14.507894 -410.17862 0 680700 -410.17862 -410.17862 1.8596973 4.1916229 -0.5482863 1.9357554 -410.17862 0 680800 -410.17862 -410.17862 0.92701022 -0.487117 2.4655077 0.80263999 -410.17862 0 680900 -410.17862 -410.17862 0.043063704 0.28547284 0.043708185 -0.19998991 -410.17862 0 681000 -410.17862 -410.17862 0.0075674183 0.0048794999 -0.00034735007 0.018170105 -410.17862 0 681100 -410.17862 -410.17862 5.4020294e-05 -4.9843968e-05 8.8105026e-05 0.00012379983 -410.17862 0 681200 -410.17862 -410.17862 4.0763912e-08 2.0799127e-07 3.6227685e-07 -4.4797639e-07 -410.17862 0 681300 -410.17862 -410.17862 5.7007982e-09 9.413082e-09 -1.133985e-08 1.9029162e-08 -410.17862 0 681377 -410.17862 -410.17862 5.2061532e-09 4.5919382e-09 4.5478012e-09 6.4787202e-09 -410.17862 0 Loop time of 0.752036 on 1 procs for 880 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 = -410.171322106 -410.178623804 -410.178623804 Force two-norm initial, final = 1.08272 9.06223e-12 Force max component initial, final = 1.0289 5.54794e-12 Final line search alpha, max atom move = 1 5.54794e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62512 | 0.62512 | 0.62512 | 0.0 | 83.12 Neigh | 0.029752 | 0.029752 | 0.029752 | 0.0 | 3.96 Comm | 0.024217 | 0.024217 | 0.024217 | 0.0 | 3.22 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.03 Modify | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.11 Other | | 0.07193 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 681377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681377 -410.27471 -410.27471 -354.80321 0.44542339 45.288372 -1110.1434 -410.27471 0 681400 -410.28077 -410.28077 -173.61573 -162.90799 -143.85949 -214.0797 -410.28077 0 681500 -410.28122 -410.28122 9.3232634 17.734582 0.58959929 9.6456089 -410.28122 0 681600 -410.28123 -410.28123 0.16565508 0.17144932 -2.1468766 2.4723925 -410.28123 0 681700 -410.28123 -410.28123 0.29636422 0.50192052 0.15667231 0.23049982 -410.28123 0 681800 -410.28123 -410.28123 0.0058385005 0.0028647728 0.0071356998 0.0075150289 -410.28123 0 681900 -410.28123 -410.28123 -0.00025925646 -0.00014348412 -0.00043755285 -0.0001967324 -410.28123 0 682000 -410.28123 -410.28123 -2.8266012e-08 2.2572137e-06 -1.5715765e-07 -2.1848541e-06 -410.28123 0 682100 -410.28123 -410.28123 -2.1650465e-06 -2.5103954e-06 -8.7400319e-07 -3.1107408e-06 -410.28123 0 682159 -410.28123 -410.28123 2.1371486e-08 2.8021086e-08 8.878101e-09 2.7215272e-08 -410.28123 0 Loop time of 0.646987 on 1 procs for 782 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 = -410.274711553 -410.281232747 -410.281232747 Force two-norm initial, final = 1.00315 3.63681e-11 Force max component initial, final = 0.950134 2.39708e-11 Final line search alpha, max atom move = 1 2.39708e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52475 | 0.52475 | 0.52475 | 0.0 | 81.11 Neigh | 0.039387 | 0.039387 | 0.039387 | 0.0 | 6.09 Comm | 0.0216 | 0.0216 | 0.0216 | 0.0 | 3.34 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00073862 | 0.00073862 | 0.00073862 | 0.0 | 0.11 Other | | 0.06037 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 682159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682159 -410.36762 -410.36762 -300.91209 -51.153069 101.09138 -952.67459 -410.36762 0 682200 -410.37238 -410.37238 78.969504 83.434934 77.624148 75.849431 -410.37238 0 682300 -410.37263 -410.37263 -2.5661666 -5.2765301 0.37544838 -2.797418 -410.37263 0 682400 -410.37263 -410.37263 0.019087295 0.027937663 -0.10000121 0.12932543 -410.37263 0 682500 -410.37263 -410.37263 0.00060171439 0.018221051 -0.048035134 0.031619227 -410.37263 0 682600 -410.37263 -410.37263 -1.2706631e-07 -1.7665815e-06 -1.9000756e-06 3.2854581e-06 -410.37263 0 682700 -410.37263 -410.37263 1.4384745e-08 1.4478363e-08 1.4765554e-08 1.3910318e-08 -410.37263 0 682713 -410.37263 -410.37263 3.4100663e-09 4.0632274e-09 4.0948391e-09 2.0721322e-09 -410.37263 0 Loop time of 0.476008 on 1 procs for 554 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.367616238 -410.372630133 -410.372630133 Force two-norm initial, final = 0.86787 8.29457e-12 Force max component initial, final = 0.815122 3.50243e-12 Final line search alpha, max atom move = 1 3.50243e-12 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38478 | 0.38478 | 0.38478 | 0.0 | 80.84 Neigh | 0.030181 | 0.030181 | 0.030181 | 0.0 | 6.34 Comm | 0.015727 | 0.015727 | 0.015727 | 0.0 | 3.30 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 0.11 Other | | 0.04468 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 682713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682713 -410.44207 -410.44207 -228.14697 -116.27109 163.49784 -731.66768 -410.44207 0 682800 -410.44515 -410.44515 -5.9714614 -13.553286 -6.5628343 2.2017366 -410.44515 0 682900 -410.44516 -410.44516 -0.66799481 -0.044803849 -0.72845396 -1.2307266 -410.44516 0 683000 -410.44516 -410.44516 -0.0008021748 -0.008761158 -0.0089823528 0.015336986 -410.44516 0 683100 -410.44516 -410.44516 9.7287832e-06 -2.7830491e-05 0.00035240681 -0.00029538997 -410.44516 0 683200 -410.44516 -410.44516 -6.1018447e-10 3.0601612e-08 3.8126089e-08 -7.0558254e-08 -410.44516 0 Loop time of 0.393723 on 1 procs for 487 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.442072228 -410.445163584 -410.445163584 Force two-norm initial, final = 0.686072 7.46388e-11 Force max component initial, final = 0.625874 6.03673e-11 Final line search alpha, max atom move = 1 6.03673e-11 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31383 | 0.31383 | 0.31383 | 0.0 | 79.71 Neigh | 0.031114 | 0.031114 | 0.031114 | 0.0 | 7.90 Comm | 0.013095 | 0.013095 | 0.013095 | 0.0 | 3.33 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00042629 | 0.00042629 | 0.00042629 | 0.0 | 0.11 Other | | 0.03518 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 Neighbor list builds = 71 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 683200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683200 -410.49171 -410.49171 -141.32609 -188.05515 224.98505 -460.90817 -410.49171 0 683300 -410.49303 -410.49303 -11.849551 -7.526686 -11.815285 -16.206682 -410.49303 0 683400 -410.49303 -410.49303 1.4184605 1.417735 1.7013531 1.1362934 -410.49303 0 683500 -410.49303 -410.49303 0.40149897 0.50996769 -0.50692453 1.2014538 -410.49303 0 683600 -410.49303 -410.49303 0.18662908 0.21680878 0.16448691 0.17859156 -410.49303 0 683700 -410.49303 -410.49303 0.016964271 0.0096157113 0.023191034 0.018086068 -410.49303 0 683800 -410.49303 -410.49303 0.00011015985 0.00070031565 -0.0014557776 0.0010859415 -410.49303 0 683900 -410.49303 -410.49303 3.0994994e-05 2.696804e-05 3.0005419e-05 3.6011521e-05 -410.49303 0 684000 -410.49303 -410.49303 1.4884846e-09 -1.5409879e-08 -3.9891341e-09 2.3864467e-08 -410.49303 0 684022 -410.49303 -410.49303 -6.9081533e-08 -1.2318259e-07 -1.4273241e-07 5.8670402e-08 -410.49303 0 Loop time of 0.65498 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 = -410.49170736 -410.493031089 -410.493031089 Force two-norm initial, final = 0.48959 1.7121e-10 Force max component initial, final = 0.394194 1.22034e-10 Final line search alpha, max atom move = 1 1.22034e-10 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55482 | 0.55482 | 0.55482 | 0.0 | 84.71 Neigh | 0.015839 | 0.015839 | 0.015839 | 0.0 | 2.42 Comm | 0.020554 | 0.020554 | 0.020554 | 0.0 | 3.14 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.11 Other | | 0.06289 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 684022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684022 -410.51365 -410.51365 -51.753329 -257.27704 276.46744 -174.45038 -410.51365 0 684100 -410.51392 -410.51392 -10.408407 -8.1633125 -17.572087 -5.4898198 -410.51392 0 684200 -410.51393 -410.51393 0.71089484 -1.5566405 0.2345706 3.4547544 -410.51393 0 684300 -410.51393 -410.51393 -1.4575308 -0.60433414 -1.4305241 -2.337734 -410.51393 0 684400 -410.51393 -410.51393 0.022202425 -0.14091389 0.24200826 -0.034487095 -410.51393 0 684500 -410.51393 -410.51393 0.0011312783 0.020341845 -0.027872478 0.010924469 -410.51393 0 684600 -410.51393 -410.51393 0.00014732513 0.002148145 -0.00083327053 -0.00087289907 -410.51393 0 684700 -410.51393 -410.51393 0.0026411704 0.002671437 0.002075806 0.0031762682 -410.51393 0 684800 -410.51393 -410.51393 -1.2173439e-07 -7.4030173e-09 -1.0763669e-07 -2.5016348e-07 -410.51393 0 684900 -410.51393 -410.51393 1.7912998e-09 1.1776085e-09 4.0160326e-09 1.8025829e-10 -410.51393 0 684917 -410.51393 -410.51393 -6.3148083e-10 -2.3209417e-09 4.3070489e-09 -3.8805498e-09 -410.51393 0 Loop time of 0.703896 on 1 procs for 895 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.513645159 -410.513928794 -410.513928794 Force two-norm initial, final = 0.361468 6.40431e-12 Force max component initial, final = 0.236424 3.68218e-12 Final line search alpha, max atom move = 1 3.68218e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60121 | 0.60121 | 0.60121 | 0.0 | 85.41 Neigh | 0.010868 | 0.010868 | 0.010868 | 0.0 | 1.54 Comm | 0.022152 | 0.022152 | 0.022152 | 0.0 | 3.15 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.03 Modify | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 0.12 Other | | 0.06864 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 684917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684917 -410.50952 -410.50952 24.953126 -315.87232 309.39777 81.333927 -410.50952 0 685000 -410.50963 -410.50963 -0.30186117 -0.27512087 -0.026268535 -0.60419411 -410.50963 0 685100 -410.50963 -410.50963 -0.96146024 -0.62265213 -0.57563526 -1.6860933 -410.50963 0 685200 -410.50963 -410.50963 -0.49475337 0.063945834 -0.79370809 -0.75449784 -410.50963 0 685300 -410.50963 -410.50963 0.0098729053 0.027850319 0.056755629 -0.054987232 -410.50963 0 685400 -410.50963 -410.50963 -0.022009066 -0.041051334 -0.019481668 -0.0054941956 -410.50963 0 685500 -410.50963 -410.50963 1.3636834e-05 -4.0853832e-05 1.6387761e-05 6.5376572e-05 -410.50963 0 685600 -410.50963 -410.50963 2.3222855e-05 4.0321776e-05 1.5573168e-05 1.3773621e-05 -410.50963 0 685700 -410.50963 -410.50963 -1.2762906e-08 -9.6692589e-09 -1.331292e-08 -1.5306539e-08 -410.50963 0 685704 -410.50963 -410.50963 2.3488057e-10 -2.7614584e-10 -1.4181686e-09 2.3989561e-09 -410.50963 0 Loop time of 0.599141 on 1 procs for 787 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 = -410.509515417 -410.509634355 -410.509634355 Force two-norm initial, final = 0.385464 5.47476e-12 Force max component initial, final = 0.270112 2.05137e-12 Final line search alpha, max atom move = 1 2.05137e-12 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5135 | 0.5135 | 0.5135 | 0.0 | 85.71 Neigh | 0.0082049 | 0.0082049 | 0.0082049 | 0.0 | 1.37 Comm | 0.018718 | 0.018718 | 0.018718 | 0.0 | 3.12 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 0.11 Other | | 0.05791 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 685704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685704 -410.48461 -410.48461 79.532287 -354.89113 321.05226 272.43573 -410.48461 0 685800 -410.4851 -410.4851 -1.2154793 -1.1603444 -1.2071089 -1.2789847 -410.4851 0 685900 -410.4851 -410.4851 0.033254336 0.035738007 0.031533699 0.032491301 -410.4851 0 686000 -410.4851 -410.4851 0.00055830144 0.00089959216 7.9873791e-05 0.00069543836 -410.4851 0 686100 -410.4851 -410.4851 -8.7601893e-06 -8.7324466e-06 -8.647459e-06 -8.9006622e-06 -410.4851 0 686200 -410.4851 -410.4851 4.9074787e-09 1.7194053e-08 -3.6347293e-09 1.1631124e-09 -410.4851 0 686201 -410.4851 -410.4851 -1.6714208e-09 -4.7524122e-09 1.0274001e-09 -1.2892503e-09 -410.4851 0 Loop time of 0.386143 on 1 procs for 497 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 = -410.484613226 -410.485099282 -410.485099282 Force two-norm initial, final = 0.478292 9.05513e-12 Force max component initial, final = 0.303483 4.06552e-12 Final line search alpha, max atom move = 1 4.06552e-12 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32481 | 0.32481 | 0.32481 | 0.0 | 84.12 Neigh | 0.011624 | 0.011624 | 0.011624 | 0.0 | 3.01 Comm | 0.012366 | 0.012366 | 0.012366 | 0.0 | 3.20 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.03 Modify | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 0.11 Other | | 0.0368 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 686201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686201 -410.44591 -410.44591 113.75265 -364.89559 312.5754 393.57814 -410.44591 0 686300 -410.44684 -410.44684 -0.7499219 -3.9911365 -0.29374826 2.0351191 -410.44684 0 686400 -410.44684 -410.44684 -0.017027997 -0.36691564 -0.21411564 0.52994728 -410.44684 0 686500 -410.44684 -410.44684 -7.8535565e-05 -6.090395e-06 0.00063203738 -0.00086155368 -410.44684 0 686539 -410.44684 -410.44684 0.00081223737 0.0002456412 0.0025017217 -0.00031065077 -410.44684 0 Loop time of 0.264588 on 1 procs for 338 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.445906035 -410.446835868 -410.446835868 Force two-norm initial, final = 0.545387 2.17664e-06 Force max component initial, final = 0.336585 2.13916e-06 Final line search alpha, max atom move = 1 2.13916e-06 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21706 | 0.21706 | 0.21706 | 0.0 | 82.04 Neigh | 0.01413 | 0.01413 | 0.01413 | 0.0 | 5.34 Comm | 0.0086472 | 0.0086472 | 0.0086472 | 0.0 | 3.27 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.02 Modify | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.10 Other | | 0.02444 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 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 : 686539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686539 -410.4004 -410.4004 136.9864 -335.03492 287.39296 458.60117 -410.4004 0 686600 -410.40157 -410.40157 -18.516494 3.428677 -33.329861 -25.648299 -410.40157 0 686700 -410.40159 -410.40159 1.504718 1.378418 1.1925125 1.9432234 -410.40159 0 686800 -410.40159 -410.40159 -0.3720279 -0.32188655 -0.27910777 -0.51508937 -410.40159 0 686900 -410.40159 -410.40159 -0.00014610255 0.0044129831 0.0093971849 -0.014248476 -410.40159 0 687000 -410.40159 -410.40159 -9.2142371e-07 -9.5554781e-07 -2.6465095e-06 8.3778621e-07 -410.40159 0 687084 -410.40159 -410.40159 8.130464e-09 5.4808073e-09 7.9426869e-09 1.0967898e-08 -410.40159 0 Loop time of 0.453864 on 1 procs for 545 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.400401915 -410.401594766 -410.401594766 Force two-norm initial, final = 0.562956 1.54391e-11 Force max component initial, final = 0.392223 9.3793e-12 Final line search alpha, max atom move = 1 9.3793e-12 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36865 | 0.36865 | 0.36865 | 0.0 | 81.23 Neigh | 0.027026 | 0.027026 | 0.027026 | 0.0 | 5.95 Comm | 0.01501 | 0.01501 | 0.01501 | 0.0 | 3.31 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00049043 | 0.00049043 | 0.00049043 | 0.0 | 0.11 Other | | 0.04259 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 687084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687084 -410.35427 -410.35427 158.75694 -254.92183 250.49252 480.70013 -410.35427 0 687100 -410.35535 -410.35535 0.17008743 2.7148161 6.9025298 -9.1070835 -410.35535 0 687200 -410.35549 -410.35549 -4.4426154 -10.547072 6.4921253 -9.2729 -410.35549 0 687300 -410.35549 -410.35549 -0.019700021 0.15776931 0.16128111 -0.37815048 -410.35549 0 687400 -410.35549 -410.35549 0.00015226389 0.00010883377 0.00017703838 0.00017091951 -410.35549 0 687500 -410.35549 -410.35549 8.0679908e-08 1.1063545e-06 -6.3901082e-07 -2.2530395e-07 -410.35549 0 687541 -410.35549 -410.35549 2.3473761e-07 3.5413609e-07 7.5936829e-08 2.7413991e-07 -410.35549 0 Loop time of 0.373106 on 1 procs for 457 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 = -410.354271978 -410.355492275 -410.355492275 Force two-norm initial, final = 0.532673 3.8916e-10 Force max component initial, final = 0.411162 3.03008e-10 Final line search alpha, max atom move = 1 3.03008e-10 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30405 | 0.30405 | 0.30405 | 0.0 | 81.49 Neigh | 0.020588 | 0.020588 | 0.020588 | 0.0 | 5.52 Comm | 0.012517 | 0.012517 | 0.012517 | 0.0 | 3.35 Output | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.02 Modify | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.11 Other | | 0.03545 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 687541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687541 -410.31239 -410.31239 179.28964 -133.4099 206.83497 464.44385 -410.31239 0 687600 -410.31343 -410.31343 -9.7429744 -10.03262 -11.467642 -7.7286617 -410.31343 0 687700 -410.31344 -410.31344 0.063983106 0.27029574 0.078583536 -0.15692996 -410.31344 0 687800 -410.31344 -410.31344 0.20005083 0.32140142 0.23419152 0.04455955 -410.31344 0 687900 -410.31344 -410.31344 0.03002857 0.093460443 -0.51319488 0.50982015 -410.31344 0 688000 -410.31344 -410.31344 0.00072231028 0.0023916712 0.00054412269 -0.00076886311 -410.31344 0 688039 -410.31344 -410.31344 -6.6318348e-05 -0.00035122814 0.00016666093 -1.4387838e-05 -410.31344 0 Loop time of 0.412273 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 = -410.312388355 -410.31344167 -410.31344167 Force two-norm initial, final = 0.469347 3.70457e-07 Force max component initial, final = 0.397303 3.00531e-07 Final line search alpha, max atom move = 1 3.00531e-07 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34024 | 0.34024 | 0.34024 | 0.0 | 82.53 Neigh | 0.018429 | 0.018429 | 0.018429 | 0.0 | 4.47 Comm | 0.013459 | 0.013459 | 0.013459 | 0.0 | 3.26 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.12 Other | | 0.03958 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 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 : 688039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688039 -410.27823 -410.27823 186.65017 -7.6386537 159.01882 408.57035 -410.27823 0 688100 -410.27898 -410.27898 -1.8218082 -30.604751 -2.8627988 28.002125 -410.27898 0 688200 -410.27899 -410.27899 -0.41525715 -0.83947961 0.33688212 -0.74317397 -410.27899 0 688300 -410.27899 -410.27899 -0.18076606 -0.23932534 -0.17461502 -0.12835782 -410.27899 0 688400 -410.27899 -410.27899 0.023194963 -0.1671821 0.17357558 0.063191416 -410.27899 0 688500 -410.27899 -410.27899 0.020941956 0.0060823503 0.024956783 0.031786736 -410.27899 0 688600 -410.27899 -410.27899 0.0023988973 0.0014252126 0.0036487621 0.0021227172 -410.27899 0 688700 -410.27899 -410.27899 3.9965745e-05 2.3102709e-06 0.00010838854 9.19843e-06 -410.27899 0 688800 -410.27899 -410.27899 -1.6071297e-06 -1.4680626e-06 -1.5547052e-06 -1.7986214e-06 -410.27899 0 688872 -410.27899 -410.27899 -4.5349522e-08 -8.8359027e-08 -2.5566454e-08 -2.2123086e-08 -410.27899 0 Loop time of 0.721871 on 1 procs for 833 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 = -410.278234973 -410.278992543 -410.278992543 Force two-norm initial, final = 0.391597 8.11765e-11 Force max component initial, final = 0.349553 7.56088e-11 Final line search alpha, max atom move = 1 7.56088e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60964 | 0.60964 | 0.60964 | 0.0 | 84.45 Neigh | 0.015255 | 0.015255 | 0.015255 | 0.0 | 2.11 Comm | 0.022675 | 0.022675 | 0.022675 | 0.0 | 3.14 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00083208 | 0.00083208 | 0.00083208 | 0.0 | 0.12 Other | | 0.07332 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 688872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688872 -410.25417 -410.25417 162.05824 67.611199 106.09289 312.47062 -410.25417 0 688900 -410.25455 -410.25455 69.667099 83.552589 28.72185 96.726859 -410.25455 0 689000 -410.25458 -410.25458 3.0188623 2.3914877 4.9590956 1.7060034 -410.25458 0 689100 -410.25458 -410.25458 1.0561273 0.88791584 0.93120634 1.3492599 -410.25458 0 689200 -410.25458 -410.25458 0.71789372 0.88906596 -0.2336719 1.4982871 -410.25458 0 689300 -410.25458 -410.25458 0.40361671 0.5227039 0.33435668 0.35378954 -410.25458 0 689400 -410.25458 -410.25458 0.010821177 0.0085837999 0.01366464 0.01021509 -410.25458 0 689500 -410.25458 -410.25458 0.00025807337 0.00031569516 0.000237702 0.00022082295 -410.25458 0 689600 -410.25458 -410.25458 -7.1350381e-07 1.1071485e-06 1.0479063e-06 -4.2955662e-06 -410.25458 0 689688 -410.25458 -410.25458 -6.1038572e-09 3.3220851e-09 -1.1947997e-08 -9.6856594e-09 -410.25458 0 Loop time of 0.644838 on 1 procs for 816 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.254174306 -410.254582705 -410.254582705 Force two-norm initial, final = 0.299094 1.50952e-11 Force max component initial, final = 0.267372 1.0225e-11 Final line search alpha, max atom move = 1 1.0225e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54758 | 0.54758 | 0.54758 | 0.0 | 84.92 Neigh | 0.012835 | 0.012835 | 0.012835 | 0.0 | 1.99 Comm | 0.020203 | 0.020203 | 0.020203 | 0.0 | 3.13 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00075769 | 0.00075769 | 0.00075769 | 0.0 | 0.12 Other | | 0.06333 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 689688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689688 -410.24163 -410.24163 98.089147 63.612517 46.601981 184.05294 -410.24163 0 689700 -410.24172 -410.24172 -4.0614094 -9.33039 -1.7981265 -1.0557117 -410.24172 0 689800 -410.24175 -410.24175 3.5374923 3.5892546 6.6283359 0.39488643 -410.24175 0 689900 -410.24175 -410.24175 1.731072 -0.34557806 1.9909844 3.5478096 -410.24175 0 690000 -410.24175 -410.24175 0.4493521 0.90029708 0.44049713 0.0072620812 -410.24175 0 690100 -410.24175 -410.24175 0.062538756 0.045027722 0.077350734 0.06523781 -410.24175 0 690110 -410.24175 -410.24175 0.0089289374 0.089438964 -0.13449632 0.071844169 -410.24175 0 Loop time of 0.317079 on 1 procs for 422 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 = -410.24162969 -410.241748366 -410.241748366 Force two-norm initial, final = 0.175908 0.000152756 Force max component initial, final = 0.157508 0.00011511 Final line search alpha, max atom move = 1 0.00011511 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2649 | 0.2649 | 0.2649 | 0.0 | 83.54 Neigh | 0.012569 | 0.012569 | 0.012569 | 0.0 | 3.96 Comm | 0.0099852 | 0.0099852 | 0.0099852 | 0.0 | 3.15 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.03 Modify | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.11 Other | | 0.02919 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 690110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690110 -410.24098 -410.24098 9.5554205 6.8874955 -16.616559 38.395325 -410.24098 0 690200 -410.24099 -410.24099 -1.2175909 -3.1684502 0.21813993 -0.7024625 -410.24099 0 690300 -410.24099 -410.24099 -0.23537924 -1.122204 0.43731131 -0.021245004 -410.24099 0 690400 -410.24099 -410.24099 -0.19708055 -0.087951746 -0.12083787 -0.38245204 -410.24099 0 690500 -410.24099 -410.24099 -0.0043942609 0.0011587431 0.047325762 -0.061667288 -410.24099 0 690574 -410.24099 -410.24099 3.1110312e-05 3.0864282e-05 8.6637408e-05 -2.4170755e-05 -410.24099 0 Loop time of 0.367174 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 = -410.240977776 -410.240991719 -410.240991719 Force two-norm initial, final = 0.039764 3.29099e-07 Force max component initial, final = 0.0328602 7.41494e-08 Final line search alpha, max atom move = 1 7.41494e-08 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31582 | 0.31582 | 0.31582 | 0.0 | 86.01 Neigh | 0.0025091 | 0.0025091 | 0.0025091 | 0.0 | 0.68 Comm | 0.011292 | 0.011292 | 0.011292 | 0.0 | 3.08 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.11 Other | | 0.03708 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 690574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690574 -410.25158 -410.25158 -73.245025 -35.868249 -75.855413 -108.01141 -410.25158 0 690600 -410.25171 -410.25171 0.30283426 -3.2233982 3.0732812 1.0586197 -410.25171 0 690700 -410.25172 -410.25172 0.68014457 1.006836 -1.0126261 2.0462238 -410.25172 0 690800 -410.25172 -410.25172 -1.4457551 -0.9149494 -2.324768 -1.0975478 -410.25172 0 690900 -410.25172 -410.25172 -0.32874126 -0.18311381 -0.44818232 -0.35492765 -410.25172 0 690975 -410.25172 -410.25172 -0.0074352293 -0.077776285 0.082557003 -0.027086405 -410.25172 0 Loop time of 0.296559 on 1 procs for 401 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.251578815 -410.251718097 -410.251718097 Force two-norm initial, final = 0.128653 0.000115288 Force max component initial, final = 0.092441 7.06526e-05 Final line search alpha, max atom move = 1 7.06526e-05 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24759 | 0.24759 | 0.24759 | 0.0 | 83.49 Neigh | 0.011642 | 0.011642 | 0.011642 | 0.0 | 3.93 Comm | 0.0096104 | 0.0096104 | 0.0096104 | 0.0 | 3.24 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.03 Modify | 0.00033641 | 0.00033641 | 0.00033641 | 0.0 | 0.11 Other | | 0.0273 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 690975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690975 -410.27215 -410.27215 -127.98287 -13.814972 -127.27523 -242.85842 -410.27215 0 691000 -410.27256 -410.27256 8.9366494 -1.0905311 9.3426434 18.557836 -410.27256 0 691100 -410.27258 -410.27258 0.54550789 0.94212272 -0.017379815 0.71178076 -410.27258 0 691200 -410.27258 -410.27258 -0.1128468 0.6038259 -0.81666678 -0.12569952 -410.27258 0 691300 -410.27258 -410.27258 -0.022510637 0.33414299 -0.18231785 -0.21935705 -410.27258 0 691400 -410.27258 -410.27258 -0.031517147 0.038650527 -0.084200008 -0.04900196 -410.27258 0 691500 -410.27258 -410.27258 -0.00072547082 -8.2071223e-05 -0.00052184741 -0.0015724938 -410.27258 0 691600 -410.27258 -410.27258 -3.489166e-07 7.0073977e-06 -3.8957429e-06 -4.1584047e-06 -410.27258 0 691698 -410.27258 -410.27258 -1.7167198e-07 -4.6081697e-07 -5.5411188e-07 4.9991292e-07 -410.27258 0 Loop time of 0.564988 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 = -410.272146802 -410.272579797 -410.272579797 Force two-norm initial, final = 0.251057 7.54137e-10 Force max component initial, final = 0.207837 4.74167e-10 Final line search alpha, max atom move = 1 4.74167e-10 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48187 | 0.48187 | 0.48187 | 0.0 | 85.29 Neigh | 0.0087326 | 0.0087326 | 0.0087326 | 0.0 | 1.55 Comm | 0.018018 | 0.018018 | 0.018018 | 0.0 | 3.19 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00063348 | 0.00063348 | 0.00063348 | 0.0 | 0.11 Other | | 0.05561 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 691698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691698 -410.30113 -410.30113 -156.08404 66.191167 -173.08003 -361.36325 -410.30113 0 691700 -410.30118 -410.30118 -37.000247 -91.853903 -54.957498 35.810661 -410.30118 0 691800 -410.30193 -410.30193 -3.7319155 -4.5272029 -4.3271702 -2.3413733 -410.30193 0 691900 -410.30194 -410.30194 2.1272897 -0.31420048 5.306156 1.3899136 -410.30194 0 692000 -410.30194 -410.30194 0.010339814 -0.19154921 -0.011568498 0.23413715 -410.30194 0 692100 -410.30194 -410.30194 0.0038567763 -0.0047183962 -0.0076695985 0.023958324 -410.30194 0 692200 -410.30194 -410.30194 -0.0007886913 -0.0023202449 7.8329961e-05 -0.00012415897 -410.30194 0 692295 -410.30194 -410.30194 -2.2185883e-05 -2.3989005e-05 -2.4627856e-05 -1.7940786e-05 -410.30194 0 Loop time of 0.475977 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 = -410.301127786 -410.301936664 -410.301936664 Force two-norm initial, final = 0.366142 3.43175e-08 Force max component initial, final = 0.309221 2.10724e-08 Final line search alpha, max atom move = 1 2.10724e-08 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38975 | 0.38975 | 0.38975 | 0.0 | 81.88 Neigh | 0.024465 | 0.024465 | 0.024465 | 0.0 | 5.14 Comm | 0.015868 | 0.015868 | 0.015868 | 0.0 | 3.33 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.02 Modify | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.11 Other | | 0.04528 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 692295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692295 -410.3366 -410.3366 -170.55164 160.29519 -216.36142 -455.5887 -410.3366 0 692300 -410.33737 -410.33737 -108.69436 -21.352028 162.51326 -467.24431 -410.33737 0 692400 -410.33777 -410.33777 3.0585379 5.1661546 -2.3485413 6.3580003 -410.33777 0 692500 -410.33778 -410.33778 0.10605248 0.39028269 0.013433997 -0.085559239 -410.33778 0 692600 -410.33778 -410.33778 0.15198332 0.095951258 0.18373661 0.17626209 -410.33778 0 692700 -410.33778 -410.33778 -0.02071093 -0.095111502 0.08624097 -0.053262258 -410.33778 0 692800 -410.33778 -410.33778 -0.0019153723 -0.0091260942 0.0032747408 0.00010523661 -410.33778 0 692900 -410.33778 -410.33778 3.7339128e-05 5.5951099e-05 9.4478639e-06 4.6618423e-05 -410.33778 0 693000 -410.33778 -410.33778 -2.2520195e-09 -7.1469094e-09 1.4820496e-08 -1.4429645e-08 -410.33778 0 693100 -410.33778 -410.33778 2.9232925e-09 -3.6136579e-09 9.1284458e-09 3.2550897e-09 -410.33778 0 693114 -410.33778 -410.33778 9.6832445e-10 1.0116789e-09 1.3577437e-09 5.355508e-10 -410.33778 0 Loop time of 0.663132 on 1 procs for 819 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 = -410.336602562 -410.337780573 -410.337780573 Force two-norm initial, final = 0.472034 3.3344e-12 Force max component initial, final = 0.3898 1.1616e-12 Final line search alpha, max atom move = 1 1.1616e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5458 | 0.5458 | 0.5458 | 0.0 | 82.31 Neigh | 0.031147 | 0.031147 | 0.031147 | 0.0 | 4.70 Comm | 0.021848 | 0.021848 | 0.021848 | 0.0 | 3.29 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.03 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.11 Other | | 0.0634 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 693114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693114 -410.37563 -410.37563 -175.01769 236.59684 -256.71854 -504.93137 -410.37563 0 693200 -410.37701 -410.37701 -2.3675804 12.449392 -17.05812 -2.4940134 -410.37701 0 693300 -410.37702 -410.37702 0.068280735 0.48739908 -0.036538296 -0.24601858 -410.37702 0 693400 -410.37702 -410.37702 0.23147957 0.28233683 0.21615238 0.1959495 -410.37702 0 693500 -410.37702 -410.37702 -0.010376702 -0.01123985 -0.01364458 -0.0062456771 -410.37702 0 693528 -410.37702 -410.37702 -0.0023741921 -0.0024840775 -0.0022938546 -0.0023446443 -410.37702 0 Loop time of 0.347571 on 1 procs for 414 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.375628117 -410.377019724 -410.377019724 Force two-norm initial, final = 0.543561 4.29109e-06 Force max component initial, final = 0.431953 2.12423e-06 Final line search alpha, max atom move = 1 2.12423e-06 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27562 | 0.27562 | 0.27562 | 0.0 | 79.30 Neigh | 0.027711 | 0.027711 | 0.027711 | 0.0 | 7.97 Comm | 0.011654 | 0.011654 | 0.011654 | 0.0 | 3.35 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.12 Other | | 0.03211 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 693528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693528 -410.41352 -410.41352 -160.43046 289.72225 -289.51542 -481.49822 -410.41352 0 693600 -410.41478 -410.41478 -0.41411537 0.2989233 -0.38100302 -1.1602664 -410.41478 0 693700 -410.41479 -410.41479 -1.8755374 -3.4853036 0.10022998 -2.2415386 -410.41479 0 693800 -410.41479 -410.41479 -0.54083209 -1.0594476 -0.23803889 -0.32500979 -410.41479 0 693900 -410.41479 -410.41479 -0.031534591 -0.26634089 0.23000038 -0.058263259 -410.41479 0 693941 -410.41479 -410.41479 0.025549439 0.059228878 0.0058068583 0.011612582 -410.41479 0 Loop time of 0.526762 on 1 procs for 413 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 = -410.413519263 -410.414789724 -410.414789724 Force two-norm initial, final = 0.556336 5.92263e-05 Force max component initial, final = 0.411843 5.06387e-05 Final line search alpha, max atom move = 1 5.06387e-05 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44775 | 0.44775 | 0.44775 | 0.0 | 85.00 Neigh | 0.021053 | 0.021053 | 0.021053 | 0.0 | 4.00 Comm | 0.011642 | 0.011642 | 0.011642 | 0.0 | 2.21 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.07 Other | | 0.04585 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 693941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693941 -410.44363 -410.44363 -116.45489 324.11011 -308.98924 -364.48555 -410.44363 0 694000 -410.4444 -410.4444 -5.5964122 -32.591499 9.0434147 6.7588476 -410.4444 0 694100 -410.44441 -410.44441 -1.8785486 -0.21189582 -1.7580398 -3.66571 -410.44441 0 694200 -410.44441 -410.44441 -0.76063151 -0.46038357 -0.54068325 -1.2808277 -410.44441 0 694300 -410.44441 -410.44441 0.19773931 0.28064514 0.41283482 -0.10026203 -410.44441 0 694400 -410.44441 -410.44441 0.29521283 0.68406812 0.19779373 0.0037766348 -410.44441 0 694500 -410.44441 -410.44441 0.40001098 0.13048527 0.63528472 0.43426295 -410.44441 0 694600 -410.44441 -410.44441 0.19780635 0.24338961 0.11814869 0.23188073 -410.44441 0 694700 -410.44441 -410.44441 -0.036676124 0.078235974 -0.20489022 0.016625876 -410.44441 0 694800 -410.44441 -410.44441 -0.00085205614 0.00019407429 0.0092740214 -0.012024264 -410.44441 0 694900 -410.44441 -410.44441 -5.1725367e-05 -6.7117955e-05 -0.00017422949 8.617134e-05 -410.44441 0 695000 -410.44441 -410.44441 -1.1778849e-07 1.6685976e-06 5.2917069e-06 -7.3136699e-06 -410.44441 0 695100 -410.44441 -410.44441 1.1504685e-07 2.4395426e-07 1.0333591e-07 -2.149629e-09 -410.44441 0 695101 -410.44441 -410.44441 2.7685548e-10 1.6555241e-08 -3.4150321e-08 1.8425647e-08 -410.44441 0 Loop time of 1.35944 on 1 procs for 1160 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 = -410.443627565 -410.444413936 -410.444413936 Force two-norm initial, final = 0.50391 4.03653e-11 Force max component initial, final = 0.311713 2.92091e-11 Final line search alpha, max atom move = 1 2.92091e-11 Iterations, force evaluations = 1160 2320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1299 | 1.1299 | 1.1299 | 0.0 | 83.12 Neigh | 0.024456 | 0.024456 | 0.024456 | 0.0 | 1.80 Comm | 0.031541 | 0.031541 | 0.031541 | 0.0 | 2.32 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.02 Modify | 0.0011928 | 0.0011928 | 0.0011928 | 0.0 | 0.09 Other | | 0.1721 | | | 12.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 695101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695101 -410.45818 -410.45818 -41.474653 337.3363 -310.39123 -151.36904 -410.45818 0 695200 -410.45841 -410.45841 1.1769205 -0.95348617 -1.0154125 5.4996602 -410.45841 0 695300 -410.45841 -410.45841 -0.14739385 0.70608076 -1.6465201 0.49825776 -410.45841 0 695400 -410.45841 -410.45841 0.17794727 0.61649078 -0.11645112 0.033802133 -410.45841 0 695500 -410.45841 -410.45841 -0.27084066 -0.19124437 -0.28010409 -0.34117351 -410.45841 0 695600 -410.45841 -410.45841 -0.076213233 -0.027482872 -0.14986297 -0.051293858 -410.45841 0 695700 -410.45841 -410.45841 -0.062852802 -0.10075702 -0.031767408 -0.056033976 -410.45841 0 695800 -410.45841 -410.45841 -0.0067654654 -0.0031128017 -0.010229726 -0.0069538682 -410.45841 0 695878 -410.45841 -410.45841 7.7867364e-09 3.6436493e-06 -3.5434446e-06 -7.6844481e-08 -410.45841 0 Loop time of 0.965941 on 1 procs for 777 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.458176476 -410.458414538 -410.458414538 Force two-norm initial, final = 0.415617 6.13744e-09 Force max component initial, final = 0.288464 3.1147e-09 Final line search alpha, max atom move = 0.5 1.55735e-09 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81329 | 0.81329 | 0.81329 | 0.0 | 84.20 Neigh | 0.014164 | 0.014164 | 0.014164 | 0.0 | 1.47 Comm | 0.044676 | 0.044676 | 0.044676 | 0.0 | 4.63 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00077677 | 0.00077677 | 0.00077677 | 0.0 | 0.08 Other | | 0.09291 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 695878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695878 -410.45024 -410.45024 56.894073 322.45063 -290.88363 139.11521 -410.45024 0 695900 -410.45041 -410.45041 4.0850435 4.8970867 3.1844332 4.1736106 -410.45041 0 696000 -410.45043 -410.45043 -0.46236769 -0.7401314 7.6860245 -8.3329962 -410.45043 0 696100 -410.45043 -410.45043 -0.46447314 0.32541005 -0.58137572 -1.1374537 -410.45043 0 696200 -410.45043 -410.45043 -0.0074963503 -0.030856056 0.045409532 -0.037042527 -410.45043 0 696300 -410.45043 -410.45043 -0.0023680903 -0.0023642218 -0.002599772 -0.002140277 -410.45043 0 696400 -410.45043 -410.45043 -9.6270186e-07 -1.338834e-06 2.9368683e-06 -4.4861399e-06 -410.45043 0 696447 -410.45043 -410.45043 -1.6724266e-09 -8.9854048e-09 4.8825641e-09 -9.1443908e-10 -410.45043 0 Loop time of 0.618801 on 1 procs for 569 steps with 116 atoms 75.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.450237695 -410.450430545 -410.450430545 Force two-norm initial, final = 0.392199 1.2742e-11 Force max component initial, final = 0.275725 7.68184e-12 Final line search alpha, max atom move = 1 7.68184e-12 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53457 | 0.53457 | 0.53457 | 0.0 | 86.39 Neigh | 0.0091488 | 0.0091488 | 0.0091488 | 0.0 | 1.48 Comm | 0.014894 | 0.014894 | 0.014894 | 0.0 | 2.41 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.10 Other | | 0.05948 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 696447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696447 -410.41618 -410.41618 165.19347 278.35478 -249.80458 467.0302 -410.41618 0 696500 -410.41728 -410.41728 29.459188 59.720388 12.521421 16.135754 -410.41728 0 696600 -410.41731 -410.41731 -0.97200529 -0.0082515995 -1.4122078 -1.4955565 -410.41731 0 696700 -410.41731 -410.41731 -0.0098741026 -0.061747985 0.044475263 -0.012349586 -410.41731 0 696720 -410.41731 -410.41731 -0.056700121 -0.1289423 -0.0062157568 -0.034942302 -410.41731 0 Loop time of 0.499545 on 1 procs for 273 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 = -410.416183393 -410.41730713 -410.41730713 Force two-norm initial, final = 0.52737 0.000115845 Force max component initial, final = 0.399372 0.000110263 Final line search alpha, max atom move = 1 0.000110263 Iterations, force evaluations = 273 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42755 | 0.42755 | 0.42755 | 0.0 | 85.59 Neigh | 0.02086 | 0.02086 | 0.02086 | 0.0 | 4.18 Comm | 0.01255 | 0.01255 | 0.01255 | 0.0 | 2.51 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00030565 | 0.00030565 | 0.00030565 | 0.0 | 0.06 Other | | 0.0382 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 37 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 : 696720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696720 -410.35715 -410.35715 263.48806 208.1092 -193.21401 775.569 -410.35715 0 696800 -410.36006 -410.36006 -17.593873 -12.133108 -46.707548 6.0590366 -410.36006 0 696900 -410.36009 -410.36009 -2.6324643 -2.8687816 0.40768383 -5.4362951 -410.36009 0 697000 -410.36009 -410.36009 -0.69951464 0.20595143 -1.3128007 -0.99169464 -410.36009 0 697100 -410.36009 -410.36009 -0.055543483 -0.084817919 -0.025560805 -0.056251723 -410.36009 0 697200 -410.36009 -410.36009 -0.002379702 -0.0019327162 -0.0045005485 -0.00070584137 -410.36009 0 697300 -410.36009 -410.36009 -2.4359313e-05 -4.2280502e-05 -2.9203111e-05 -1.594325e-06 -410.36009 0 697400 -410.36009 -410.36009 -4.9945516e-05 -6.538518e-05 -3.7101182e-05 -4.7350188e-05 -410.36009 0 697500 -410.36009 -410.36009 -4.0475001e-08 -2.1510298e-08 -5.3757848e-08 -4.6156856e-08 -410.36009 0 697600 -410.36009 -410.36009 -3.2860514e-09 -2.2299861e-09 1.9811738e-09 -9.609342e-09 -410.36009 0 697607 -410.36009 -410.36009 7.5376015e-09 1.9037093e-09 7.8547344e-09 1.2854361e-08 -410.36009 0 Loop time of 1.30601 on 1 procs for 887 steps with 116 atoms 58.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.357153287 -410.360088664 -410.360088664 Force two-norm initial, final = 0.738698 1.3857e-11 Force max component initial, final = 0.663302 1.09917e-11 Final line search alpha, max atom move = 1 1.09917e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0695 | 1.0695 | 1.0695 | 0.0 | 81.89 Neigh | 0.056153 | 0.056153 | 0.056153 | 0.0 | 4.30 Comm | 0.057489 | 0.057489 | 0.057489 | 0.0 | 4.40 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00091887 | 0.00091887 | 0.00091887 | 0.0 | 0.07 Other | | 0.1217 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 697607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697607 -410.27829 -410.27829 334.53865 120.597 -131.37742 1014.3964 -410.27829 0 697700 -410.2832 -410.2832 9.2491997 31.064698 -28.776059 25.45896 -410.2832 0 697800 -410.28324 -410.28324 -1.4012728 -2.5357957 1.8374235 -3.5054462 -410.28324 0 697900 -410.28324 -410.28324 0.013138611 0.090895973 -0.069325206 0.017845066 -410.28324 0 698000 -410.28324 -410.28324 -0.1753139 -0.14939733 -0.21205806 -0.1644863 -410.28324 0 698100 -410.28324 -410.28324 -5.8267688e-05 -0.0020761423 0.00054687211 0.0013544672 -410.28324 0 698200 -410.28324 -410.28324 -4.1370949e-05 9.1140164e-06 -0.00020491221 7.1685342e-05 -410.28324 0 698300 -410.28324 -410.28324 -2.6126648e-08 6.0768607e-08 2.8763611e-08 -1.6791216e-07 -410.28324 0 698400 -410.28324 -410.28324 1.2496381e-08 1.1226605e-08 1.1086386e-07 -8.460132e-08 -410.28324 0 698427 -410.28324 -410.28324 1.9941297e-08 8.5191663e-09 2.6491692e-08 2.4813031e-08 -410.28324 0 Loop time of 1.39217 on 1 procs for 820 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 = -410.278291703 -410.283236396 -410.283236396 Force two-norm initial, final = 0.927459 3.21913e-11 Force max component initial, final = 0.867741 2.26702e-11 Final line search alpha, max atom move = 1 2.26702e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0944 | 1.0944 | 1.0944 | 0.0 | 78.61 Neigh | 0.060593 | 0.060593 | 0.060593 | 0.0 | 4.35 Comm | 0.095885 | 0.095885 | 0.095885 | 0.0 | 6.89 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00084853 | 0.00084853 | 0.00084853 | 0.0 | 0.06 Other | | 0.1403 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 698427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698427 -410.18642 -410.18642 375.42963 31.447456 -73.171965 1168.0134 -410.18642 0 698500 -410.19282 -410.19282 15.821926 33.257274 2.7926895 11.415815 -410.19282 0 698600 -410.1929 -410.1929 -0.93590908 -3.0096368 -0.24829541 0.45020497 -410.1929 0 698700 -410.19291 -410.19291 -0.63700741 0.10150369 -1.5014388 -0.51108711 -410.19291 0 698800 -410.19291 -410.19291 -0.20007963 -1.1015153 -1.2703672 1.7716436 -410.19291 0 698900 -410.19291 -410.19291 0.18891499 0.19263982 0.1432796 0.23082555 -410.19291 0 699000 -410.19291 -410.19291 0.00020678133 0.00017786516 0.00016419642 0.00027828241 -410.19291 0 699100 -410.19291 -410.19291 3.2698569e-06 -4.2505075e-05 1.9802687e-05 3.2511959e-05 -410.19291 0 699200 -410.19291 -410.19291 1.1637829e-07 1.1266646e-07 1.7056762e-07 6.5900774e-08 -410.19291 0 699238 -410.19291 -410.19291 -8.6999017e-09 -1.8866862e-08 -1.2480948e-08 5.2481052e-09 -410.19291 0 Loop time of 1.00251 on 1 procs for 811 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 = -410.186421535 -410.192906245 -410.192906245 Force two-norm initial, final = 1.05793 2.08155e-11 Force max component initial, final = 0.999411 1.61509e-11 Final line search alpha, max atom move = 1 1.61509e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82705 | 0.82705 | 0.82705 | 0.0 | 82.50 Neigh | 0.034708 | 0.034708 | 0.034708 | 0.0 | 3.46 Comm | 0.024048 | 0.024048 | 0.024048 | 0.0 | 2.40 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 0.08 Other | | 0.1158 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 78 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 699238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699238 -410.08834 -410.08834 395.57909 -41.838991 -25.874787 1254.451 -410.08834 0 699300 -410.09555 -410.09555 30.566314 33.717023 -70.014252 127.99617 -410.09555 0 699400 -410.09566 -410.09566 -1.5420231 0.24270578 -3.5936996 -1.2750756 -410.09566 0 699500 -410.09566 -410.09566 -1.3772669 -1.8572429 -1.9723301 -0.30222766 -410.09566 0 699600 -410.09566 -410.09566 -0.00010854496 0.0016227434 0.0013445518 -0.0032929301 -410.09566 0 699700 -410.09566 -410.09566 -1.1834336e-06 -2.2361002e-06 -3.8547265e-06 2.540526e-06 -410.09566 0 699799 -410.09566 -410.09566 9.1459883e-09 2.8072107e-08 -7.6414501e-10 1.3000298e-10 -410.09566 0 Loop time of 0.867711 on 1 procs for 561 steps with 116 atoms 58.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.088337966 -410.095662713 -410.095662713 Force two-norm initial, final = 1.13533 2.5562e-11 Force max component initial, final = 1.07368 2.40395e-11 Final line search alpha, max atom move = 1 2.40395e-11 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66389 | 0.66389 | 0.66389 | 0.0 | 76.51 Neigh | 0.083412 | 0.083412 | 0.083412 | 0.0 | 9.61 Comm | 0.045785 | 0.045785 | 0.045785 | 0.0 | 5.28 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.07 Other | | 0.07395 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 699799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699799 -409.99028 -409.99028 400.71067 -92.765504 3.5740772 1291.3234 -409.99028 0 699800 -409.99066 -409.99066 -417.83641 -547.52387 -493.23175 -212.75361 -409.99066 0 699900 -409.99774 -409.99774 -13.119977 7.0867212 -29.744463 -16.702188 -409.99774 0 700000 -409.99776 -409.99776 -2.9700628 -5.8813096 -0.90906728 -2.1198114 -409.99776 0 700100 -409.99776 -409.99776 -2.6776935 -6.0404568 -4.7336149 2.7409911 -409.99776 0 700200 -409.99776 -409.99776 0.096985353 0.17462668 0.13843211 -0.022102729 -409.99776 0 700245 -409.99776 -409.99776 -0.0064755797 -0.0041583895 -0.011356538 -0.0039118113 -409.99776 0 Loop time of 0.772034 on 1 procs for 446 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 = -409.990279084 -409.997760172 -409.997760172 Force two-norm initial, final = 1.16885 1.82247e-05 Force max component initial, final = 1.10559 9.72595e-06 Final line search alpha, max atom move = 1 9.72595e-06 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68015 | 0.68015 | 0.68015 | 0.0 | 88.10 Neigh | 0.041326 | 0.041326 | 0.041326 | 0.0 | 5.35 Comm | 0.013311 | 0.013311 | 0.013311 | 0.0 | 1.72 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.05 Other | | 0.03674 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 700245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700245 -409.89745 -409.89745 387.81192 -126.00201 13.847843 1275.5899 -409.89745 0 700300 -409.90431 -409.90431 18.923401 -11.388318 32.059655 36.098866 -409.90431 0 700400 -409.90444 -409.90444 -0.79833219 -0.31036404 -1.3423187 -0.74231379 -409.90444 0 700500 -409.90444 -409.90444 -2.5121683 -0.99081545 -1.4592996 -5.0863898 -409.90444 0 700600 -409.90444 -409.90444 0.012514143 0.016469941 -0.0010729998 0.022145489 -409.90444 0 700644 -409.90444 -409.90444 -0.0093435675 -0.01655789 -0.00087466485 -0.010598147 -409.90444 0 Loop time of 0.721514 on 1 procs for 399 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 = -409.897446049 -409.904440374 -409.904440374 Force two-norm initial, final = 1.15411 1.71469e-05 Force max component initial, final = 1.09247 1.41886e-05 Final line search alpha, max atom move = 1 1.41886e-05 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55287 | 0.55287 | 0.55287 | 0.0 | 76.63 Neigh | 0.066514 | 0.066514 | 0.066514 | 0.0 | 9.22 Comm | 0.034455 | 0.034455 | 0.034455 | 0.0 | 4.78 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.05 Other | | 0.0672 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 700644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700644 -409.88845 -409.88845 78.701619 23.37148 -43.342221 256.0756 -409.88845 0 700700 -409.88868 -409.88868 -4.6367693 -5.487549 -4.8882283 -3.5345307 -409.88868 0 700800 -409.88868 -409.88868 -0.86962057 -0.70485183 -0.44480926 -1.4592006 -409.88868 0 700900 -409.88868 -409.88868 0.011132344 0.023125343 0.014827744 -0.0045560553 -409.88868 0 701000 -409.88868 -409.88868 0.00043474114 9.3171193e-05 0.00050200678 0.00070904543 -409.88868 0 701078 -409.88868 -409.88868 -1.5128405e-06 -1.9207833e-06 -1.6056456e-06 -1.0120928e-06 -409.88868 0 Loop time of 0.761002 on 1 procs for 434 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.888452851 -409.888683766 -409.888683766 Force two-norm initial, final = 0.230713 2.1268e-08 Force max component initial, final = 0.219387 4.37831e-09 Final line search alpha, max atom move = 1 4.37831e-09 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64223 | 0.64223 | 0.64223 | 0.0 | 84.39 Neigh | 0.026572 | 0.026572 | 0.026572 | 0.0 | 3.49 Comm | 0.012475 | 0.012475 | 0.012475 | 0.0 | 1.64 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.06 Other | | 0.07916 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 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 : 701078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701078 -409.79763 -409.79763 373.09202 -124.5651 22.129079 1221.7121 -409.79763 0 701100 -409.80334 -409.80334 -10.27688 -6.7815124 -29.816896 5.767767 -409.80334 0 701200 -409.80379 -409.80379 0.16320175 1.1533805 -0.086882111 -0.57689315 -409.80379 0 701300 -409.80379 -409.80379 2.0596187 0.53899114 2.6396545 3.0002105 -409.80379 0 701400 -409.80379 -409.80379 0.45228878 1.2153773 -0.0084594203 0.14994848 -409.80379 0 701500 -409.80379 -409.80379 -0.037744242 0.056440672 -0.25300367 0.083330267 -409.80379 0 701600 -409.80379 -409.80379 -0.0014746114 0.010225245 -0.015274964 0.00062588521 -409.80379 0 701700 -409.80379 -409.80379 -3.6227141e-05 -2.4813031e-05 -2.9724519e-05 -5.4143871e-05 -409.80379 0 701753 -409.80379 -409.80379 1.2719601e-06 1.9140823e-05 1.7697879e-05 -3.3022822e-05 -409.80379 0 Loop time of 0.831759 on 1 procs for 675 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.797625694 -409.803791331 -409.803791331 Force two-norm initial, final = 1.10305 4.59027e-08 Force max component initial, final = 1.04675 2.82895e-08 Final line search alpha, max atom move = 1 2.82895e-08 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67164 | 0.67164 | 0.67164 | 0.0 | 80.75 Neigh | 0.050023 | 0.050023 | 0.050023 | 0.0 | 6.01 Comm | 0.036002 | 0.036002 | 0.036002 | 0.0 | 4.33 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.09 Other | | 0.07321 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 Neighbor list builds = 49 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 701753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701753 -409.72478 -409.72478 317.33923 -143.25268 16.215009 1079.0553 -409.72478 0 701800 -409.72939 -409.72939 75.340141 65.970768 55.244658 104.805 -409.72939 0 701900 -409.72952 -409.72952 -0.9565027 -4.4370843 -1.8928639 3.4604401 -409.72952 0 702000 -409.72952 -409.72952 0.50833714 0.5841176 -0.13089631 1.0717901 -409.72952 0 702100 -409.72952 -409.72952 0.45853087 0.33111946 0.85729029 0.18718285 -409.72952 0 702200 -409.72952 -409.72952 0.0041561127 0.0041029326 0.018927664 -0.010562258 -409.72952 0 702300 -409.72952 -409.72952 -0.0018827277 -0.0023838078 -0.00024978954 -0.0030145856 -409.72952 0 702400 -409.72952 -409.72952 -1.5766777e-06 -1.4746183e-05 1.4383802e-05 -4.3676525e-06 -409.72952 0 702500 -409.72952 -409.72952 -6.0543131e-09 8.3975856e-09 -8.5951876e-08 5.9391351e-08 -409.72952 0 702574 -409.72952 -409.72952 -2.8384387e-08 -3.408659e-08 1.8306283e-08 -6.9372853e-08 -409.72952 0 Loop time of 1.36372 on 1 procs for 821 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 = -409.72477563 -409.72951734 -409.72951734 Force two-norm initial, final = 0.97654 6.98592e-11 Force max component initial, final = 0.924824 5.94498e-11 Final line search alpha, max atom move = 1 5.94498e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0689 | 1.0689 | 1.0689 | 0.0 | 78.38 Neigh | 0.055808 | 0.055808 | 0.055808 | 0.0 | 4.09 Comm | 0.042949 | 0.042949 | 0.042949 | 0.0 | 3.15 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.01 Modify | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 0.06 Other | | 0.1952 | | | 14.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 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 : 702574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702574 -409.66295 -409.66295 259.7012 -140.94552 10.200971 909.84816 -409.66295 0 702600 -409.66604 -409.66604 -15.75226 4.1037337 -10.159421 -41.201092 -409.66604 0 702700 -409.66632 -409.66632 -21.280341 -10.360832 -30.891704 -22.588488 -409.66632 0 702800 -409.66632 -409.66632 0.14851729 0.068336728 0.18990412 0.18731101 -409.66632 0 702900 -409.66632 -409.66632 0.048690461 0.18224021 -0.070984998 0.034816167 -409.66632 0 703000 -409.66632 -409.66632 -0.0050980015 -0.0057501364 -0.0039695385 -0.0055743296 -409.66632 0 703100 -409.66632 -409.66632 -5.6038664e-05 -0.00012442508 0.00053188329 -0.0005755742 -409.66632 0 703200 -409.66632 -409.66632 -1.2910154e-05 -2.9257838e-05 -1.5781532e-06 -7.8944701e-06 -409.66632 0 703300 -409.66632 -409.66632 3.6516236e-07 3.3982774e-07 5.0189412e-07 2.5376522e-07 -409.66632 0 703348 -409.66632 -409.66632 9.2725159e-09 1.4964654e-08 -5.0208659e-09 1.787376e-08 -409.66632 0 Loop time of 0.700491 on 1 procs for 774 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 = -409.662951631 -409.66632139 -409.66632139 Force two-norm initial, final = 0.825685 2.10083e-11 Force max component initial, final = 0.780025 1.53218e-11 Final line search alpha, max atom move = 1 1.53218e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59379 | 0.59379 | 0.59379 | 0.0 | 84.77 Neigh | 0.020395 | 0.020395 | 0.020395 | 0.0 | 2.91 Comm | 0.019271 | 0.019271 | 0.019271 | 0.0 | 2.75 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 0.10 Other | | 0.06621 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 703348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703348 -409.61203 -409.61203 213.80686 -103.62116 8.5977149 736.44401 -409.61203 0 703400 -409.61421 -409.61421 55.55121 84.384852 61.834022 20.434755 -409.61421 0 703500 -409.61426 -409.61426 -1.3761432 -2.2231337 0.60366208 -2.5089581 -409.61426 0 703600 -409.61426 -409.61426 -0.59017922 -0.56443819 -0.42186715 -0.78423232 -409.61426 0 703700 -409.61426 -409.61426 -0.22805416 -0.080297331 -0.63746099 0.033595833 -409.61426 0 703800 -409.61426 -409.61426 -0.036452491 -0.044206682 -0.0051218452 -0.060028946 -409.61426 0 703900 -409.61426 -409.61426 -0.00054300609 0.044869081 -0.010013244 -0.036484855 -409.61426 0 704000 -409.61426 -409.61426 0.0039450014 0.030631401 0.022667327 -0.041463724 -409.61426 0 704100 -409.61426 -409.61426 9.4207547e-06 0.0056719227 -0.004195115 -0.0014485454 -409.61426 0 704200 -409.61426 -409.61426 3.5566207e-09 2.1364025e-07 5.7909652e-08 -2.6088004e-07 -409.61426 0 704300 -409.61426 -409.61426 6.0889864e-09 1.623407e-09 4.6822853e-09 1.1961267e-08 -409.61426 0 704330 -409.61426 -409.61426 8.6937541e-09 1.1825711e-09 1.816692e-08 6.7317716e-09 -409.61426 0 Loop time of 1.4556 on 1 procs for 982 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 = -409.612029684 -409.614258642 -409.614258642 Force two-norm initial, final = 0.667367 1.89091e-11 Force max component initial, final = 0.631514 1.55813e-11 Final line search alpha, max atom move = 1 1.55813e-11 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.205 | 1.205 | 1.205 | 0.0 | 82.79 Neigh | 0.048034 | 0.048034 | 0.048034 | 0.0 | 3.30 Comm | 0.042092 | 0.042092 | 0.042092 | 0.0 | 2.89 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.02 Modify | 0.00097489 | 0.00097489 | 0.00097489 | 0.0 | 0.07 Other | | 0.1592 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 704330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704330 -409.5722 -409.5722 175.66956 -46.517211 9.857229 563.66867 -409.5722 0 704400 -409.57352 -409.57352 2.8370312 2.5707435 -8.8553242 14.795674 -409.57352 0 704500 -409.57353 -409.57353 0.95467677 1.0186342 1.421033 0.42436303 -409.57353 0 704600 -409.57353 -409.57353 0.16954609 -0.18464896 -0.12719438 0.82048159 -409.57353 0 704700 -409.57353 -409.57353 -0.033734576 0.10909245 -0.47041529 0.26011911 -409.57353 0 704800 -409.57353 -409.57353 -0.0027376325 0.051343046 0.014106663 -0.073662606 -409.57353 0 704897 -409.57353 -409.57353 -0.0060701522 -0.0066477445 -0.00669437 -0.0048683422 -409.57353 0 Loop time of 0.45078 on 1 procs for 567 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 = -409.5722003 -409.573533112 -409.573533112 Force two-norm initial, final = 0.508325 9.19786e-06 Force max component initial, final = 0.483453 5.74259e-06 Final line search alpha, max atom move = 1 5.74259e-06 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37571 | 0.37571 | 0.37571 | 0.0 | 83.35 Neigh | 0.016735 | 0.016735 | 0.016735 | 0.0 | 3.71 Comm | 0.014539 | 0.014539 | 0.014539 | 0.0 | 3.23 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.11 Other | | 0.04322 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15597 ave 15597 max 15597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15597 Ave neighs/atom = 134.457 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 : 704897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704897 -409.54406 -409.54406 131.10509 -3.1416609 8.514436 387.94249 -409.54406 0 704900 -409.5442 -409.5442 313.7773 196.35378 166.20126 578.77684 -409.5442 0 705000 -409.54471 -409.54471 0.82027745 1.3880852 -5.2147567 6.2875038 -409.54471 0 705100 -409.54471 -409.54471 0.33707554 1.1636695 1.3586554 -1.5110983 -409.54471 0 705200 -409.54471 -409.54471 0.61810092 0.99837751 0.51435488 0.34157036 -409.54471 0 705300 -409.54471 -409.54471 -0.15705087 0.1493122 -0.22226419 -0.39820062 -409.54471 0 705400 -409.54471 -409.54471 -0.00096665695 0.00013112274 -0.0034275517 0.00039645809 -409.54471 0 705500 -409.54471 -409.54471 0.00045086317 0.00033019446 0.00047828641 0.00054410864 -409.54471 0 705600 -409.54471 -409.54471 -2.4446221e-07 -4.3004262e-07 1.7300789e-06 -2.0334229e-06 -409.54471 0 705700 -409.54471 -409.54471 -5.2019149e-08 -6.0778087e-08 -5.6208503e-08 -3.9070855e-08 -409.54471 0 705800 -409.54471 -409.54471 2.4064715e-09 -1.2741751e-08 -7.2700124e-09 2.7231178e-08 -409.54471 0 705809 -409.54471 -409.54471 -2.2516156e-08 -1.5454254e-08 -2.2877645e-08 -2.9216569e-08 -409.54471 0 Loop time of 1.22443 on 1 procs for 912 steps with 116 atoms 60.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.54406156 -409.544714472 -409.544714472 Force two-norm initial, final = 0.349312 3.51045e-11 Force max component initial, final = 0.332789 2.50626e-11 Final line search alpha, max atom move = 1 2.50626e-11 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0859 | 1.0859 | 1.0859 | 0.0 | 88.68 Neigh | 0.013703 | 0.013703 | 0.013703 | 0.0 | 1.12 Comm | 0.035685 | 0.035685 | 0.035685 | 0.0 | 2.91 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.02 Modify | 0.0009048 | 0.0009048 | 0.0009048 | 0.0 | 0.07 Other | | 0.08801 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 705809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705809 -409.52856 -409.52856 74.735618 13.152665 1.8079263 209.24626 -409.52856 0 705900 -409.52876 -409.52876 3.6509273 6.1495579 2.2391258 2.5640983 -409.52876 0 706000 -409.52876 -409.52876 1.7713847 0.72890037 3.5474401 1.0378137 -409.52876 0 706100 -409.52876 -409.52876 0.77303484 0.72231461 0.80111206 0.79567784 -409.52876 0 706200 -409.52876 -409.52876 -0.13474137 0.020177804 -0.28343112 -0.14097078 -409.52876 0 706300 -409.52876 -409.52876 8.0544589e-05 0.0014178322 -0.0011389574 -3.7241102e-05 -409.52876 0 706400 -409.52876 -409.52876 -3.1079344e-06 -2.0759216e-06 -5.1035805e-07 -6.7375234e-06 -409.52876 0 706500 -409.52876 -409.52876 7.6733639e-09 1.5631191e-07 -1.169128e-07 -1.6379013e-08 -409.52876 0 706600 -409.52876 -409.52876 -3.569663e-09 -1.697028e-08 1.3603328e-08 -7.3420368e-09 -409.52876 0 706608 -409.52876 -409.52876 9.4207715e-09 8.0046614e-09 -1.4797207e-08 3.505486e-08 -409.52876 0 Loop time of 0.939383 on 1 procs for 799 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.528557979 -409.528759956 -409.528759956 Force two-norm initial, final = 0.189223 3.37836e-11 Force max component initial, final = 0.17952 3.00749e-11 Final line search alpha, max atom move = 1 3.00749e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75851 | 0.75851 | 0.75851 | 0.0 | 80.75 Neigh | 0.026185 | 0.026185 | 0.026185 | 0.0 | 2.79 Comm | 0.022305 | 0.022305 | 0.022305 | 0.0 | 2.37 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00083637 | 0.00083637 | 0.00083637 | 0.0 | 0.09 Other | | 0.1314 | | | 13.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 706608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706608 -409.52651 -409.52651 12.056954 14.227682 -9.947543 31.890723 -409.52651 0 706700 -409.52652 -409.52652 1.4772515 -1.2335572 3.3883273 2.2769845 -409.52652 0 706800 -409.52652 -409.52652 0.97903954 0.20247039 2.4125654 0.32208284 -409.52652 0 706900 -409.52652 -409.52652 0.095967981 0.0012278913 0.16201766 0.12465839 -409.52652 0 707000 -409.52652 -409.52652 -0.0060340218 0.032242287 -0.049705111 -0.00063924133 -409.52652 0 707100 -409.52652 -409.52652 -1.7053844e-06 6.3362172e-06 -9.396773e-06 -2.0555974e-06 -409.52652 0 707200 -409.52652 -409.52652 5.1058201e-08 1.3905903e-07 -4.1925016e-08 5.6040585e-08 -409.52652 0 707300 -409.52652 -409.52652 6.4519046e-09 3.2308707e-09 8.2094753e-09 7.9153679e-09 -409.52652 0 707319 -409.52652 -409.52652 4.5239689e-10 3.6421536e-10 1.1740842e-09 -1.8110891e-10 -409.52652 0 Loop time of 0.762494 on 1 procs for 711 steps with 116 atoms 75.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.526507754 -409.526521737 -409.526521737 Force two-norm initial, final = 0.0348797 2.59294e-12 Force max component initial, final = 0.0273622 1.00739e-12 Final line search alpha, max atom move = 1 1.00739e-12 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66988 | 0.66988 | 0.66988 | 0.0 | 87.85 Neigh | 0.0036058 | 0.0036058 | 0.0036058 | 0.0 | 0.47 Comm | 0.017718 | 0.017718 | 0.017718 | 0.0 | 2.32 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.10 Other | | 0.07042 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 707319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707319 -409.53792 -409.53792 -50.76324 11.224142 -22.076447 -141.43741 -409.53792 0 707400 -409.53802 -409.53802 -0.77478412 -3.5169189 -1.1441309 2.3366975 -409.53802 0 707500 -409.53803 -409.53803 1.0071829 1.8891859 0.59109363 0.54126926 -409.53803 0 707600 -409.53803 -409.53803 -0.12979443 -0.30422502 0.38420937 -0.46936765 -409.53803 0 707700 -409.53803 -409.53803 -1.8839151e-05 6.3445573e-05 8.3501029e-05 -0.00020346405 -409.53803 0 707800 -409.53803 -409.53803 -1.0027044e-06 -4.3723614e-06 -9.4776387e-06 1.0841887e-05 -409.53803 0 707900 -409.53803 -409.53803 1.2411397e-08 -5.9211749e-10 1.2187747e-08 2.5638563e-08 -409.53803 0 707944 -409.53803 -409.53803 8.2623209e-09 2.8400013e-09 6.4992847e-09 1.5447677e-08 -409.53803 0 Loop time of 0.984447 on 1 procs for 625 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 = -409.537924978 -409.538026201 -409.538026201 Force two-norm initial, final = 0.12992 1.50145e-11 Force max component initial, final = 0.121355 1.32542e-11 Final line search alpha, max atom move = 1 1.32542e-11 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84503 | 0.84503 | 0.84503 | 0.0 | 85.84 Neigh | 0.041797 | 0.041797 | 0.041797 | 0.0 | 4.25 Comm | 0.016339 | 0.016339 | 0.016339 | 0.0 | 1.66 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.06 Other | | 0.08053 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 707944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707944 -409.56194 -409.56194 -109.64166 12.582009 -29.677217 -311.82977 -409.56194 0 708000 -409.56238 -409.56238 -14.783693 -2.7323201 -24.99497 -16.623789 -409.56238 0 708100 -409.56239 -409.56239 1.169897 1.8900032 0.67481695 0.94487071 -409.56239 0 708200 -409.56239 -409.56239 1.4898122 0.25509848 2.2329397 1.9813985 -409.56239 0 708300 -409.56239 -409.56239 0.32068816 -2.3430385 2.2791899 1.025913 -409.56239 0 708400 -409.56239 -409.56239 5.869204e-07 -0.00099493474 0.056045268 -0.055048573 -409.56239 0 708500 -409.56239 -409.56239 -1.474351e-05 0.0024942406 0.0023047784 -0.0048432496 -409.56239 0 708600 -409.56239 -409.56239 -0.00028218797 -0.0010872677 0.0005813247 -0.00034062092 -409.56239 0 708700 -409.56239 -409.56239 1.7028859e-06 4.9282728e-06 5.3182791e-06 -5.1378941e-06 -409.56239 0 708799 -409.56239 -409.56239 -2.1193949e-09 -3.7224849e-09 -2.9689321e-09 3.3323221e-10 -409.56239 0 Loop time of 1.28674 on 1 procs for 855 steps with 116 atoms 57.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.561941261 -409.562393293 -409.562393293 Force two-norm initial, final = 0.282409 8.49086e-12 Force max component initial, final = 0.26754 3.19336e-12 Final line search alpha, max atom move = 1 3.19336e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1163 | 1.1163 | 1.1163 | 0.0 | 86.76 Neigh | 0.02177 | 0.02177 | 0.02177 | 0.0 | 1.69 Comm | 0.023781 | 0.023781 | 0.023781 | 0.0 | 1.85 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00088286 | 0.00088286 | 0.00088286 | 0.0 | 0.07 Other | | 0.1238 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 708799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708799 -409.59753 -409.59753 -158.50228 36.551462 -30.86305 -481.19525 -409.59753 0 708800 -409.59758 -409.59758 132.91864 198.08421 164.67138 36.000332 -409.59758 0 708900 -409.59857 -409.59857 28.343823 40.754625 13.822125 30.454719 -409.59857 0 709000 -409.59858 -409.59858 0.47095717 0.085628731 1.1059578 0.22128501 -409.59858 0 709100 -409.59858 -409.59858 0.17108566 0.26971806 0.23104918 0.012489733 -409.59858 0 709200 -409.59858 -409.59858 0.00099608988 0.0014680797 5.9446298e-05 0.0014607437 -409.59858 0 709276 -409.59858 -409.59858 2.8317119e-05 0.00018649624 -0.00027048182 0.00016893693 -409.59858 0 Loop time of 0.74899 on 1 procs for 477 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.597530139 -409.598576512 -409.598576512 Force two-norm initial, final = 0.434389 3.26576e-07 Force max component initial, final = 0.412806 2.32009e-07 Final line search alpha, max atom move = 1 2.32009e-07 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60699 | 0.60699 | 0.60699 | 0.0 | 81.04 Neigh | 0.030276 | 0.030276 | 0.030276 | 0.0 | 4.04 Comm | 0.030093 | 0.030093 | 0.030093 | 0.0 | 4.02 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.01 Modify | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 0.07 Other | | 0.08103 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 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 : 709276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709276 -409.64428 -409.64428 -200.81304 79.714049 -27.77807 -654.37509 -409.64428 0 709300 -409.64602 -409.64602 77.759017 22.956912 100.75321 109.56693 -409.64602 0 709400 -409.64617 -409.64617 -17.410776 -2.3569104 -38.749569 -11.125848 -409.64617 0 709500 -409.64617 -409.64617 -3.0762156 -2.9199573 -4.1066998 -2.2019897 -409.64617 0 709600 -409.64617 -409.64617 1.36934 1.6673997 1.5513698 0.88925037 -409.64617 0 709700 -409.64617 -409.64617 -0.024888853 0.099526891 -0.060214501 -0.11397895 -409.64617 0 709756 -409.64617 -409.64617 0.0064874065 0.013178859 0.0078142593 -0.0015308988 -409.64617 0 Loop time of 0.38892 on 1 procs for 480 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.64427857 -409.646169502 -409.646169502 Force two-norm initial, final = 0.590806 1.69901e-05 Force max component initial, final = 0.561286 1.13008e-05 Final line search alpha, max atom move = 1 1.13008e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31096 | 0.31096 | 0.31096 | 0.0 | 79.96 Neigh | 0.029043 | 0.029043 | 0.029043 | 0.0 | 7.47 Comm | 0.013109 | 0.013109 | 0.013109 | 0.0 | 3.37 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.03 Modify | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.10 Other | | 0.03531 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 709756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709756 -409.70249 -409.70249 -247.02975 114.53441 -24.864634 -830.75904 -409.70249 0 709800 -409.70538 -409.70538 -6.0129426 -13.398386 -6.024192 1.3837502 -409.70538 0 709900 -409.7055 -409.7055 0.73717701 4.2826281 -0.21464056 -1.8564565 -409.7055 0 710000 -409.7055 -409.7055 0.030843632 -0.46790984 -2.910971 3.4714118 -409.7055 0 710100 -409.7055 -409.7055 -0.73478542 -0.67847121 -0.32660171 -1.1992833 -409.7055 0 710200 -409.7055 -409.7055 0.10254161 0.13095219 0.1064532 0.07021945 -409.7055 0 710300 -409.7055 -409.7055 -0.045479663 0.050018707 0.0026510959 -0.18910879 -409.7055 0 710400 -409.7055 -409.7055 -0.012342529 -0.011946432 -0.0041640999 -0.020917057 -409.7055 0 710500 -409.7055 -409.7055 2.7802286e-05 0.00018857711 0.00020808249 -0.00031325274 -409.7055 0 710600 -409.7055 -409.7055 9.0411088e-07 9.379024e-08 2.8422065e-07 2.3343217e-06 -409.7055 0 710700 -409.7055 -409.7055 -7.537849e-09 -2.9297434e-08 1.4568054e-08 -7.8841675e-09 -409.7055 0 710710 -409.7055 -409.7055 1.808375e-08 1.1388148e-08 2.6759171e-08 1.6103931e-08 -409.7055 0 Loop time of 0.907118 on 1 procs for 954 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.702489508 -409.705500464 -409.705500464 Force two-norm initial, final = 0.749529 2.90264e-11 Force max component initial, final = 0.712434 2.29427e-11 Final line search alpha, max atom move = 1 2.29427e-11 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76056 | 0.76056 | 0.76056 | 0.0 | 83.84 Neigh | 0.033144 | 0.033144 | 0.033144 | 0.0 | 3.65 Comm | 0.024947 | 0.024947 | 0.024947 | 0.0 | 2.75 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00093651 | 0.00093651 | 0.00093651 | 0.0 | 0.10 Other | | 0.08736 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 710710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710710 -409.77286 -409.77286 -301.44879 119.57443 -26.448695 -997.47211 -409.77286 0 710800 -409.77719 -409.77719 4.8651031 7.4931171 15.117474 -8.0152815 -409.77719 0 710900 -409.77722 -409.77722 -0.14519559 0.1175184 1.0920362 -1.6451414 -409.77722 0 711000 -409.77722 -409.77722 0.069500639 0.081752975 0.055014777 0.071734163 -409.77722 0 711100 -409.77722 -409.77722 0.00037888095 0.00052780512 0.00029421129 0.00031462645 -409.77722 0 711111 -409.77722 -409.77722 -1.1138108e-05 0.00082828952 -0.00079737272 -6.4331121e-05 -409.77722 0 Loop time of 0.485601 on 1 procs for 401 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.772858258 -409.77722025 -409.77722025 Force two-norm initial, final = 0.897287 2.09978e-06 Force max component initial, final = 0.855187 7.09813e-07 Final line search alpha, max atom move = 1 7.09813e-07 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34725 | 0.34725 | 0.34725 | 0.0 | 71.51 Neigh | 0.090516 | 0.090516 | 0.090516 | 0.0 | 18.64 Comm | 0.013124 | 0.013124 | 0.013124 | 0.0 | 2.70 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00040841 | 0.00040841 | 0.00040841 | 0.0 | 0.08 Other | | 0.03422 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 91 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 : 711111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711111 -409.85578 -409.85578 -354.32041 101.82937 -30.29552 -1134.4951 -409.85578 0 711200 -409.86149 -409.86149 7.5629675 13.03886 -0.97820528 10.628248 -409.86149 0 711300 -409.86154 -409.86154 0.31727363 2.3357845 -2.4262328 1.0422692 -409.86154 0 711400 -409.86154 -409.86154 1.5525382 1.600721 2.1482626 0.90863093 -409.86154 0 711500 -409.86154 -409.86154 0.11157202 0.024526956 0.37392495 -0.063735839 -409.86154 0 711600 -409.86154 -409.86154 -2.8231941e-05 3.1797432e-05 -6.1021556e-05 -5.5471698e-05 -409.86154 0 711687 -409.86154 -409.86154 -2.2051276e-06 -2.7522379e-06 -8.2371207e-07 -3.0394327e-06 -409.86154 0 Loop time of 0.787129 on 1 procs for 576 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 = -409.855782112 -409.861544512 -409.861544512 Force two-norm initial, final = 1.0183 3.63554e-09 Force max component initial, final = 0.972368 2.60546e-09 Final line search alpha, max atom move = 1 2.60546e-09 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62558 | 0.62558 | 0.62558 | 0.0 | 79.48 Neigh | 0.031286 | 0.031286 | 0.031286 | 0.0 | 3.97 Comm | 0.041216 | 0.041216 | 0.041216 | 0.0 | 5.24 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.08 Other | | 0.08833 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 711687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711687 -409.95056 -409.95056 -392.9155 77.842873 -30.579279 -1226.0101 -409.95056 0 711700 -409.95629 -409.95629 10.96608 -29.7423 151.59731 -88.956769 -409.95629 0 711800 -409.9575 -409.9575 57.866253 36.899239 71.493662 65.205858 -409.9575 0 711900 -409.95751 -409.95751 3.7489533 3.6613478 1.7733282 5.812184 -409.95751 0 712000 -409.95751 -409.95751 0.23176934 -0.025654272 0.5139181 0.2070442 -409.95751 0 712100 -409.95751 -409.95751 -0.018903675 0.0061071193 -0.15476709 0.091948945 -409.95751 0 712200 -409.95751 -409.95751 -0.12250297 -0.050835325 -0.060162237 -0.25651134 -409.95751 0 712300 -409.95751 -409.95751 -0.037746456 -0.031608497 -0.028683667 -0.052947202 -409.95751 0 712400 -409.95751 -409.95751 -0.0008765027 -0.0013702417 -0.0040987491 0.0028394827 -409.95751 0 712500 -409.95751 -409.95751 -0.00066702243 -0.00066346096 -0.00040720181 -0.00093040452 -409.95751 0 712600 -409.95751 -409.95751 -3.3004323e-06 -4.4231001e-06 -2.3646292e-06 -3.1135677e-06 -409.95751 0 712675 -409.95751 -409.95751 3.8317246e-08 8.2723547e-08 -3.287371e-08 6.5101901e-08 -409.95751 0 Loop time of 1.72327 on 1 procs for 988 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 = -409.950557514 -409.957511322 -409.957511322 Force two-norm initial, final = 1.10032 9.49451e-11 Force max component initial, final = 1.05044 7.08373e-11 Final line search alpha, max atom move = 1 7.08373e-11 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4173 | 1.4173 | 1.4173 | 0.0 | 82.25 Neigh | 0.071781 | 0.071781 | 0.071781 | 0.0 | 4.17 Comm | 0.075544 | 0.075544 | 0.075544 | 0.0 | 4.38 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.0011184 | 0.0011184 | 0.0011184 | 0.0 | 0.06 Other | | 0.1573 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 712675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712675 -410.0548 -410.0548 -409.36978 53.57868 -18.684322 -1263.0037 -410.0548 0 712700 -410.06182 -410.06182 -25.56196 -23.796153 -33.523184 -19.366542 -410.06182 0 712800 -410.06247 -410.06247 15.071515 16.926173 35.103149 -6.8147768 -410.06247 0 712900 -410.06248 -410.06248 0.82851413 1.6338406 5.2559216 -4.4042197 -410.06248 0 713000 -410.06248 -410.06248 0.16077222 0.26517963 0.022565377 0.19457166 -410.06248 0 713100 -410.06248 -410.06248 -0.06604522 -0.070576323 -0.075875471 -0.051683865 -410.06248 0 713200 -410.06248 -410.06248 9.3749298e-06 7.8148275e-06 1.0097541e-05 1.021242e-05 -410.06248 0 713300 -410.06248 -410.06248 2.1234105e-08 -1.0278868e-07 4.8380397e-08 1.181106e-07 -410.06248 0 713391 -410.06248 -410.06248 1.6567011e-08 -7.9154063e-09 1.7979976e-08 3.9636463e-08 -410.06248 0 Loop time of 0.943816 on 1 procs for 716 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 = -410.054796702 -410.062482014 -410.062482014 Force two-norm initial, final = 1.13496 3.82574e-11 Force max component initial, final = 1.08173 3.3954e-11 Final line search alpha, max atom move = 1 3.3954e-11 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77492 | 0.77492 | 0.77492 | 0.0 | 82.10 Neigh | 0.041405 | 0.041405 | 0.041405 | 0.0 | 4.39 Comm | 0.023365 | 0.023365 | 0.023365 | 0.0 | 2.48 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00082374 | 0.00082374 | 0.00082374 | 0.0 | 0.09 Other | | 0.1032 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 713391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713391 -410.16403 -410.16403 -398.5092 30.197234 13.197264 -1238.9221 -410.16403 0 713400 -410.17021 -410.17021 -372.09351 165.52974 -624.86805 -656.94221 -410.17021 0 713500 -410.17171 -410.17171 -14.048426 34.917127 -34.786755 -42.275649 -410.17171 0 713600 -410.17176 -410.17176 -2.809089 1.4337283 -4.8665102 -4.9944851 -410.17176 0 713700 -410.17176 -410.17176 -1.2209556 -1.6847919 -1.1400585 -0.8380163 -410.17176 0 713800 -410.17176 -410.17176 -0.22239159 -0.62413075 -0.1920328 0.14898879 -410.17176 0 713900 -410.17176 -410.17176 -0.13016205 -0.27637938 -0.08622333 -0.027883422 -410.17176 0 714000 -410.17176 -410.17176 -0.04112907 -0.071566338 -0.095203081 0.043382209 -410.17176 0 714021 -410.17176 -410.17176 0.057452496 0.015353391 -0.036426204 0.1934303 -410.17176 0 Loop time of 0.647614 on 1 procs for 630 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 = -410.164028351 -410.171763274 -410.171763274 Force two-norm initial, final = 1.1158 0.00017383 Force max component initial, final = 1.06071 0.000165642 Final line search alpha, max atom move = 1 0.000165642 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51073 | 0.51073 | 0.51073 | 0.0 | 78.86 Neigh | 0.054384 | 0.054384 | 0.054384 | 0.0 | 8.40 Comm | 0.021333 | 0.021333 | 0.021333 | 0.0 | 3.29 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.03 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.11 Other | | 0.06031 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 115 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 714021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714021 -410.2717 -410.2717 -361.6927 -0.6245031 64.23965 -1148.6933 -410.2717 0 714100 -410.2786 -410.2786 -1.6237244 10.651877 0.014880796 -15.537931 -410.2786 0 714200 -410.27868 -410.27868 3.7769198 -0.76235996 7.1849647 4.9081547 -410.27868 0 714300 -410.27868 -410.27868 0.24760509 0.10892981 0.28041822 0.35346725 -410.27868 0 714400 -410.27868 -410.27868 -0.19213866 -0.020405052 -0.41317998 -0.14283094 -410.27868 0 714500 -410.27868 -410.27868 -0.21155553 -0.30117481 -0.075915839 -0.25757594 -410.27868 0 714600 -410.27868 -410.27868 -0.040964734 -0.028261102 -0.055848569 -0.038784531 -410.27868 0 714700 -410.27868 -410.27868 -0.07365305 -0.068901528 -0.047926683 -0.10413094 -410.27868 0 714800 -410.27868 -410.27868 0.010418575 0.012355971 0.0084349702 0.010464783 -410.27868 0 714818 -410.27868 -410.27868 5.8911256e-05 0.0035918085 -0.0038335159 0.00041844121 -410.27868 0 Loop time of 1.20249 on 1 procs for 797 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 = -410.271698153 -410.278678349 -410.278678349 Force two-norm initial, final = 1.0388 4.53743e-06 Force max component initial, final = 0.983122 3.27981e-06 Final line search alpha, max atom move = 1 3.27981e-06 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96687 | 0.96687 | 0.96687 | 0.0 | 80.41 Neigh | 0.071389 | 0.071389 | 0.071389 | 0.0 | 5.94 Comm | 0.036141 | 0.036141 | 0.036141 | 0.0 | 3.01 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.01 Modify | 0.00078988 | 0.00078988 | 0.00078988 | 0.0 | 0.07 Other | | 0.1271 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 Neighbor list builds = 102 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 714818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714818 -410.36984 -410.36984 -305.45056 -48.982558 126.23037 -993.59948 -410.36984 0 714900 -410.37529 -410.37529 -40.732907 -74.545134 -13.658878 -33.99471 -410.37529 0 715000 -410.37533 -410.37533 0.35277514 0.67020536 -0.99603062 1.3841507 -410.37533 0 715100 -410.37533 -410.37533 0.32737064 2.0472087 -0.8390556 -0.22604122 -410.37533 0 715200 -410.37533 -410.37533 -0.063662088 0.069071828 0.0082924297 -0.26835052 -410.37533 0 715300 -410.37533 -410.37533 -0.0080833824 -0.059323578 0.016517412 0.018556019 -410.37533 0 715400 -410.37533 -410.37533 -0.00063761173 -0.0053445425 -0.0073411457 0.010772853 -410.37533 0 715500 -410.37533 -410.37533 -0.0001763641 -0.00016629155 -0.00016446622 -0.00019833454 -410.37533 0 715600 -410.37533 -410.37533 -3.0844802e-07 -2.1766428e-07 -8.4278444e-07 1.3510467e-07 -410.37533 0 715690 -410.37533 -410.37533 1.7930716e-09 1.0249407e-09 1.9286082e-09 2.4256659e-09 -410.37533 0 Loop time of 0.700779 on 1 procs for 872 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 = -410.36984291 -410.375328881 -410.375328881 Force two-norm initial, final = 0.907483 1.17183e-11 Force max component initial, final = 0.850128 3.29397e-12 Final line search alpha, max atom move = 1 3.29397e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58135 | 0.58135 | 0.58135 | 0.0 | 82.96 Neigh | 0.029361 | 0.029361 | 0.029361 | 0.0 | 4.19 Comm | 0.022625 | 0.022625 | 0.022625 | 0.0 | 3.23 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.11 Other | | 0.06653 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 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 : 715690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715690 -410.45035 -410.45035 -234.56186 -115.25353 190.55275 -778.9848 -410.45035 0 715700 -410.4533 -410.4533 100.59322 396.2196 -4.0928532 -90.347081 -410.4533 0 715800 -410.45389 -410.45389 -6.4975844 -13.246766 -0.096731012 -6.1492558 -410.45389 0 715900 -410.4539 -410.4539 -0.64005689 0.48659145 -1.2930196 -1.1137425 -410.4539 0 716000 -410.4539 -410.4539 0.025162099 0.067249643 -0.040864647 0.049101301 -410.4539 0 716100 -410.4539 -410.4539 -0.0040216199 -0.00409152 -0.0044566504 -0.0035166893 -410.4539 0 716200 -410.4539 -410.4539 0.00010681489 8.4362759e-05 0.00015092327 8.5158625e-05 -410.4539 0 716300 -410.4539 -410.4539 1.9388739e-08 -2.9581642e-07 -1.435196e-07 4.9750223e-07 -410.4539 0 716400 -410.4539 -410.4539 -4.4347427e-09 -5.3032479e-09 -5.956579e-09 -2.0444012e-09 -410.4539 0 Loop time of 0.574081 on 1 procs for 710 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.450351406 -410.453899267 -410.453899267 Force two-norm initial, final = 0.733133 1.27279e-11 Force max component initial, final = 0.66634 5.09342e-12 Final line search alpha, max atom move = 1 5.09342e-12 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47227 | 0.47227 | 0.47227 | 0.0 | 82.27 Neigh | 0.029036 | 0.029036 | 0.029036 | 0.0 | 5.06 Comm | 0.01862 | 0.01862 | 0.01862 | 0.0 | 3.24 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.03 Modify | 0.00065231 | 0.00065231 | 0.00065231 | 0.0 | 0.11 Other | | 0.05336 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 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 : 716400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716400 -410.5066 -410.5066 -152.85421 -190.90104 250.52644 -518.18802 -410.5066 0 716500 -410.50829 -410.50829 3.8562748 8.8031336 0.24548882 2.5202021 -410.50829 0 716600 -410.50829 -410.50829 0.64579561 0.92070052 -0.34766007 1.3643464 -410.50829 0 716700 -410.50829 -410.50829 0.47225764 0.0090540153 0.78154744 0.62617147 -410.50829 0 716800 -410.50829 -410.50829 -0.12858727 -1.1176717 0.37477918 0.35713075 -410.50829 0 716879 -410.50829 -410.50829 -0.0018306544 0.11139308 -0.15193663 0.035051592 -410.50829 0 Loop time of 0.461011 on 1 procs for 479 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.506604082 -410.50828964 -410.50828964 Force two-norm initial, final = 0.544364 0.000172394 Force max component initial, final = 0.443175 0.000129897 Final line search alpha, max atom move = 1 0.000129897 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39268 | 0.39268 | 0.39268 | 0.0 | 85.18 Neigh | 0.018467 | 0.018467 | 0.018467 | 0.0 | 4.01 Comm | 0.012675 | 0.012675 | 0.012675 | 0.0 | 2.75 Output | 7.0572e-05 | 7.0572e-05 | 7.0572e-05 | 0.0 | 0.02 Modify | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.10 Other | | 0.03667 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 716879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716879 -410.53524 -410.53524 -68.693993 -264.69412 298.81063 -240.19848 -410.53524 0 716900 -410.53566 -410.53566 46.49858 38.609561 18.594407 82.291771 -410.53566 0 717000 -410.5357 -410.5357 0.12002409 1.4080578 0.39144814 -1.4394337 -410.5357 0 717100 -410.5357 -410.5357 -0.42152984 -0.45200876 0.87799581 -1.6905766 -410.5357 0 717200 -410.5357 -410.5357 -0.050666858 -0.036922123 0.044295493 -0.15937394 -410.5357 0 717300 -410.5357 -410.5357 2.0327519e-05 -0.00063227915 -7.606338e-05 0.00076932509 -410.5357 0 717318 -410.5357 -410.5357 0.00021666605 0.00014669487 0.00012321796 0.00038008533 -410.5357 0 Loop time of 0.635302 on 1 procs for 439 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.53524142 -410.5357037 -410.5357037 Force two-norm initial, final = 0.407115 3.64404e-07 Force max component initial, final = 0.255525 3.2505e-07 Final line search alpha, max atom move = 1 3.2505e-07 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49331 | 0.49331 | 0.49331 | 0.0 | 77.65 Neigh | 0.051509 | 0.051509 | 0.051509 | 0.0 | 8.11 Comm | 0.01287 | 0.01287 | 0.01287 | 0.0 | 2.03 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 0.08 Other | | 0.07704 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 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 : 717318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717318 -410.53727 -410.53727 5.7599487 -326.26945 330.20887 13.340422 -410.53727 0 717400 -410.53737 -410.53737 0.3991648 1.0498531 -0.47732359 0.62496489 -410.53737 0 717500 -410.53737 -410.53737 -0.082095336 0.51495861 -0.29428876 -0.46695586 -410.53737 0 717600 -410.53737 -410.53737 -0.0051910484 -0.028525791 -0.039436264 0.052388909 -410.53737 0 717700 -410.53737 -410.53737 -0.0001153174 0.00017710819 -0.00038753438 -0.00013552602 -410.53737 0 717800 -410.53737 -410.53737 -8.3826485e-10 4.5800015e-09 -5.0785127e-10 -6.5869447e-09 -410.53737 0 717864 -410.53737 -410.53737 -1.2146753e-09 -5.8066947e-09 2.8239936e-09 -6.6132486e-10 -410.53737 0 Loop time of 0.729686 on 1 procs for 546 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 = -410.537271953 -410.537371817 -410.537371817 Force two-norm initial, final = 0.39762 1.16124e-11 Force max component initial, final = 0.282361 4.9667e-12 Final line search alpha, max atom move = 1 4.9667e-12 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62013 | 0.62013 | 0.62013 | 0.0 | 84.99 Neigh | 0.0047171 | 0.0047171 | 0.0047171 | 0.0 | 0.65 Comm | 0.014774 | 0.014774 | 0.014774 | 0.0 | 2.02 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.02 Modify | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 0.08 Other | | 0.08937 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 717864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717864 -410.51753 -410.51753 60.877563 -366.64873 341.16073 208.12069 -410.51753 0 717900 -410.51786 -410.51786 3.4395176 1.5158543 1.583194 7.2195044 -410.51786 0 718000 -410.51787 -410.51787 -0.19599671 -0.37794533 -0.31756999 0.1075252 -410.51787 0 718100 -410.51787 -410.51787 -0.40986909 -1.0617375 -0.17931547 0.011445726 -410.51787 0 718200 -410.51787 -410.51787 -0.11504673 -0.16949761 -0.1036592 -0.071983373 -410.51787 0 718300 -410.51787 -410.51787 0.00031325745 0.00032023852 -0.00017395292 0.00079348674 -410.51787 0 718400 -410.51787 -410.51787 -1.0505825e-05 -2.7541179e-06 1.7080771e-06 -3.0471434e-05 -410.51787 0 718500 -410.51787 -410.51787 1.1733278e-06 8.5783588e-07 1.113244e-06 1.5489035e-06 -410.51787 0 718600 -410.51787 -410.51787 -7.5093254e-08 -1.0449614e-07 -3.495849e-08 -8.5825132e-08 -410.51787 0 718603 -410.51787 -410.51787 -1.5992216e-07 -1.1855741e-07 -1.3370284e-07 -2.2750622e-07 -410.51787 0 Loop time of 0.750421 on 1 procs for 739 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.51753115 -410.517870385 -410.517870385 Force two-norm initial, final = 0.468414 2.47792e-10 Force max component initial, final = 0.313521 1.94529e-10 Final line search alpha, max atom move = 1 1.94529e-10 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64286 | 0.64286 | 0.64286 | 0.0 | 85.67 Neigh | 0.024214 | 0.024214 | 0.024214 | 0.0 | 3.23 Comm | 0.01969 | 0.01969 | 0.01969 | 0.0 | 2.62 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.10 Other | | 0.06276 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 718603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718603 -410.48283 -410.48283 96.189238 -377.95255 331.48792 335.03235 -410.48283 0 718700 -410.48357 -410.48357 -4.4185957 -1.2956784 -2.861609 -9.0984997 -410.48357 0 718800 -410.48357 -410.48357 -2.8727764e-05 -0.032313941 -0.086591053 0.11881881 -410.48357 0 718900 -410.48357 -410.48357 0.013781935 0.057313927 0.012502495 -0.028470618 -410.48357 0 719000 -410.48357 -410.48357 -0.0027191508 -0.001377219 -0.0046664309 -0.0021138026 -410.48357 0 719100 -410.48357 -410.48357 -1.0638996e-08 -8.7370684e-09 -1.7916389e-08 -5.2635301e-09 -410.48357 0 719200 -410.48357 -410.48357 -1.2241915e-09 7.2766847e-09 -1.5366367e-08 4.4171076e-09 -410.48357 0 719216 -410.48357 -410.48357 -6.501173e-09 -3.9441323e-11 -1.0090382e-08 -9.3736957e-09 -410.48357 0 Loop time of 0.704638 on 1 procs for 613 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.482828845 -410.483567305 -410.483567305 Force two-norm initial, final = 0.527891 1.33825e-11 Force max component initial, final = 0.323201 8.62722e-12 Final line search alpha, max atom move = 1 8.62722e-12 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60296 | 0.60296 | 0.60296 | 0.0 | 85.57 Neigh | 0.02909 | 0.02909 | 0.02909 | 0.0 | 4.13 Comm | 0.017374 | 0.017374 | 0.017374 | 0.0 | 2.47 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.09 Other | | 0.05443 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 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 : 719216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719216 -410.44022 -410.44022 120.02398 -349.9188 304.20564 405.78509 -410.44022 0 719300 -410.44123 -410.44123 -0.81828722 -3.717464 2.920323 -1.6577206 -410.44123 0 719400 -410.44123 -410.44123 -0.42236568 -1.2876235 0.48799967 -0.4674732 -410.44123 0 719500 -410.44123 -410.44123 0.47899597 0.6163064 0.15766985 0.66301165 -410.44123 0 719600 -410.44123 -410.44123 0.0018418715 0.070270051 0.1417231 -0.20646754 -410.44123 0 719631 -410.44123 -410.44123 -0.00011357915 0.024245648 0.0093563448 -0.03394273 -410.44123 0 Loop time of 0.448426 on 1 procs for 415 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 = -410.440224871 -410.441233334 -410.441233334 Force two-norm initial, final = 0.54297 4.36981e-05 Force max component initial, final = 0.347025 2.90245e-05 Final line search alpha, max atom move = 1 2.90245e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37421 | 0.37421 | 0.37421 | 0.0 | 83.45 Neigh | 0.023125 | 0.023125 | 0.023125 | 0.0 | 5.16 Comm | 0.012809 | 0.012809 | 0.012809 | 0.0 | 2.86 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.03 Modify | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.10 Other | | 0.03769 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 719631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719631 -410.39603 -410.39603 143.00149 -269.786 264.46602 434.32446 -410.39603 0 719700 -410.39709 -410.39709 -1.1580246 -1.0321724 -2.6620279 0.22012635 -410.39709 0 719800 -410.3971 -410.3971 -0.31514767 -1.3699898 0.97750345 -0.55295668 -410.3971 0 719900 -410.3971 -410.3971 -0.15771619 1.4593662 -0.8925754 -1.0399394 -410.3971 0 720000 -410.3971 -410.3971 0.14931604 -0.011591932 0.30662344 0.1529166 -410.3971 0 720100 -410.3971 -410.3971 0.10973571 0.15052327 0.087767241 0.090916608 -410.3971 0 720200 -410.3971 -410.3971 0.0015241585 0.00055066447 0.0050138131 -0.00099200209 -410.3971 0 720300 -410.3971 -410.3971 0.00024376094 0.00043709907 0.00029336793 8.1581618e-07 -410.3971 0 720400 -410.3971 -410.3971 3.6433887e-07 3.4875981e-07 3.7924357e-07 3.6501324e-07 -410.3971 0 720500 -410.3971 -410.3971 -9.3631048e-09 7.2266847e-10 -3.6685303e-09 -2.5143453e-08 -410.3971 0 720502 -410.3971 -410.3971 1.213315e-08 1.3960977e-08 1.1093561e-08 1.1344913e-08 -410.3971 0 Loop time of 1.22278 on 1 procs for 871 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 = -410.396032556 -410.397099732 -410.397099732 Force two-norm initial, final = 0.510782 1.89438e-11 Force max component initial, final = 0.371463 1.19443e-11 Final line search alpha, max atom move = 1 1.19443e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96554 | 0.96554 | 0.96554 | 0.0 | 78.96 Neigh | 0.083847 | 0.083847 | 0.083847 | 0.0 | 6.86 Comm | 0.041907 | 0.041907 | 0.041907 | 0.0 | 3.43 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.01 Modify | 0.00092793 | 0.00092793 | 0.00092793 | 0.0 | 0.08 Other | | 0.1304 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 720502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720502 -410.35527 -410.35527 167.05413 -142.91303 217.53782 426.53759 -410.35527 0 720600 -410.35621 -410.35621 6.7525325 10.335318 2.4571895 7.4650904 -410.35621 0 720700 -410.35621 -410.35621 -0.27861492 -0.62149141 0.040741014 -0.25509438 -410.35621 0 720800 -410.35621 -410.35621 -0.03830211 -0.0713155 0.013881789 -0.05747262 -410.35621 0 720900 -410.35621 -410.35621 -0.0078202503 -0.01978773 -0.013822627 0.010149606 -410.35621 0 721000 -410.35621 -410.35621 -3.8206955e-08 9.2144029e-07 -1.0813188e-06 4.5257593e-08 -410.35621 0 721067 -410.35621 -410.35621 4.513525e-08 7.3690938e-08 1.1343813e-08 5.0370999e-08 -410.35621 0 Loop time of 0.941508 on 1 procs for 565 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 = -410.355268941 -410.356212026 -410.356212026 Force two-norm initial, final = 0.446009 7.74345e-11 Force max component initial, final = 0.364841 6.30479e-11 Final line search alpha, max atom move = 1 6.30479e-11 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79509 | 0.79509 | 0.79509 | 0.0 | 84.45 Neigh | 0.052381 | 0.052381 | 0.052381 | 0.0 | 5.56 Comm | 0.030541 | 0.030541 | 0.030541 | 0.0 | 3.24 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.06 Other | | 0.06283 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 721067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721067 -410.32158 -410.32158 179.13212 -9.5080443 166.0173 380.88709 -410.32158 0 721100 -410.32224 -410.32224 13.63717 38.343701 13.78656 -11.218751 -410.32224 0 721200 -410.32227 -410.32227 -0.18289733 -0.21093132 -0.17740155 -0.16035911 -410.32227 0 721300 -410.32227 -410.32227 0.3591498 0.26501366 0.29946087 0.51297488 -410.32227 0 721400 -410.32227 -410.32227 0.0042220466 -0.069920823 -0.017499598 0.10008656 -410.32227 0 721500 -410.32227 -410.32227 -5.8625324e-06 0.00034528848 -0.00030084742 -6.2028659e-05 -410.32227 0 721600 -410.32227 -410.32227 -1.7990309e-07 -5.2715874e-08 -1.4080775e-07 -3.4618563e-07 -410.32227 0 721700 -410.32227 -410.32227 7.0647665e-08 3.1153743e-08 6.2486487e-08 1.1830276e-07 -410.32227 0 721756 -410.32227 -410.32227 -5.7046346e-09 -1.6587015e-08 3.3375975e-09 -3.8644859e-09 -410.32227 0 Loop time of 0.921064 on 1 procs for 689 steps with 116 atoms 60.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.321576738 -410.322268672 -410.322268672 Force two-norm initial, final = 0.371434 1.50014e-11 Force max component initial, final = 0.325834 1.41919e-11 Final line search alpha, max atom move = 1 1.41919e-11 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74571 | 0.74571 | 0.74571 | 0.0 | 80.96 Neigh | 0.026868 | 0.026868 | 0.026868 | 0.0 | 2.92 Comm | 0.033511 | 0.033511 | 0.033511 | 0.0 | 3.64 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.02 Modify | 0.00067353 | 0.00067353 | 0.00067353 | 0.0 | 0.07 Other | | 0.1142 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 721756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721756 -410.29755 -410.29755 158.49052 71.651787 109.05811 294.76168 -410.29755 0 721800 -410.29792 -410.29792 9.034923 -21.603714 5.2799281 43.428555 -410.29792 0 721900 -410.29793 -410.29793 -0.61860701 -0.62744259 -0.8777617 -0.35061674 -410.29793 0 722000 -410.29793 -410.29793 -0.3059365 -0.40201926 -0.089564057 -0.42622618 -410.29793 0 722100 -410.29793 -410.29793 -0.093317526 0.057011482 -0.010659918 -0.32630414 -410.29793 0 722200 -410.29793 -410.29793 -0.0056561556 0.0072403162 -0.02735439 0.0031456068 -410.29793 0 722300 -410.29793 -410.29793 0.00016491423 3.0966162e-05 0.00011294386 0.00035083266 -410.29793 0 722400 -410.29793 -410.29793 1.8908945e-06 -2.1541999e-06 7.1236384e-06 7.0324495e-07 -410.29793 0 722500 -410.29793 -410.29793 5.1029047e-09 -4.9619219e-08 4.7710554e-08 1.721738e-08 -410.29793 0 722543 -410.29793 -410.29793 -8.1889437e-09 -7.6451713e-09 -7.943843e-09 -8.9778166e-09 -410.29793 0 Loop time of 0.840813 on 1 procs for 787 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 = -410.297550834 -410.297929332 -410.297929332 Force two-norm initial, final = 0.286333 1.65749e-11 Force max component initial, final = 0.252191 7.68125e-12 Final line search alpha, max atom move = 1 7.68125e-12 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71187 | 0.71187 | 0.71187 | 0.0 | 84.66 Neigh | 0.019196 | 0.019196 | 0.019196 | 0.0 | 2.28 Comm | 0.022239 | 0.022239 | 0.022239 | 0.0 | 2.64 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.10 Other | | 0.08653 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 722543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722543 -410.28492 -410.28492 95.499629 67.628426 45.225832 173.64463 -410.28492 0 722600 -410.28502 -410.28502 0.18820404 -0.22178137 0.05677364 0.72961984 -410.28502 0 722700 -410.28503 -410.28503 0.17579203 0.13177031 0.25552896 0.14007681 -410.28503 0 722800 -410.28503 -410.28503 0.0047931538 -0.0018824806 0.010910665 0.0053512772 -410.28503 0 722830 -410.28503 -410.28503 0.012096117 0.045796176 -0.031283159 0.021775335 -410.28503 0 Loop time of 0.253116 on 1 procs for 287 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.284918474 -410.285027414 -410.285027414 Force two-norm initial, final = 0.168429 5.4247e-05 Force max component initial, final = 0.148584 3.91882e-05 Final line search alpha, max atom move = 1 3.91882e-05 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20745 | 0.20745 | 0.20745 | 0.0 | 81.96 Neigh | 0.012043 | 0.012043 | 0.012043 | 0.0 | 4.76 Comm | 0.0083363 | 0.0083363 | 0.0083363 | 0.0 | 3.29 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.03 Modify | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.12 Other | | 0.02492 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 722830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722830 -410.28423 -410.28423 5.1294804 5.8852249 -22.519112 32.022329 -410.28423 0 722900 -410.28425 -410.28425 -1.6571304 -5.0245233 1.3364796 -1.2833476 -410.28425 0 723000 -410.28425 -410.28425 -0.039593228 -0.028220948 -0.067335651 -0.023223084 -410.28425 0 723100 -410.28425 -410.28425 -0.0006236737 -0.00081416206 -0.00013621322 -0.00092064582 -410.28425 0 723134 -410.28425 -410.28425 -0.00024563851 -0.00011541409 -0.00038586064 -0.00023564079 -410.28425 0 Loop time of 0.401724 on 1 procs for 304 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.284231808 -410.284245751 -410.284245751 Force two-norm initial, final = 0.0377589 4.00697e-07 Force max component initial, final = 0.0274027 3.30203e-07 Final line search alpha, max atom move = 1 3.30203e-07 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33407 | 0.33407 | 0.33407 | 0.0 | 83.16 Neigh | 0.002336 | 0.002336 | 0.002336 | 0.0 | 0.58 Comm | 0.0077481 | 0.0077481 | 0.0077481 | 0.0 | 1.93 Output | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.01 Modify | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.08 Other | | 0.05721 | | | 14.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 723134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723134 -410.2947 -410.2947 -79.11158 -39.129048 -86.49534 -111.71035 -410.2947 0 723200 -410.29485 -410.29485 1.6422532 2.3608237 6.2558113 -3.6898753 -410.29485 0 723300 -410.29485 -410.29485 0.45980851 0.71350226 -0.69375995 1.3596832 -410.29485 0 723400 -410.29485 -410.29485 -0.022157783 0.045916149 -0.093073867 -0.01931563 -410.29485 0 723500 -410.29485 -410.29485 -0.0021336287 -0.0093196772 -0.00021937778 0.0031381688 -410.29485 0 723515 -410.29485 -410.29485 0.065431477 0.039597931 0.091348774 0.065347727 -410.29485 0 Loop time of 0.322525 on 1 procs for 381 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 = -410.29470411 -410.294847573 -410.294847573 Force two-norm initial, final = 0.136458 0.000107922 Force max component initial, final = 0.0955951 7.8167e-05 Final line search alpha, max atom move = 1 7.8167e-05 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27309 | 0.27309 | 0.27309 | 0.0 | 84.67 Neigh | 0.0059042 | 0.0059042 | 0.0059042 | 0.0 | 1.83 Comm | 0.010154 | 0.010154 | 0.010154 | 0.0 | 3.15 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.03 Modify | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.13 Other | | 0.03288 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 723515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723515 -410.31477 -410.31477 -133.60769 -13.345539 -142.50519 -244.97234 -410.31477 0 723600 -410.3152 -410.3152 -3.5679793 -2.9827856 -2.4014861 -5.3196662 -410.3152 0 723700 -410.3152 -410.3152 -2.3762249 -3.6907841 -2.755854 -0.68203664 -410.3152 0 723800 -410.3152 -410.3152 -0.64027412 -0.37920471 -0.34478183 -1.1968358 -410.3152 0 723900 -410.3152 -410.3152 -0.012741959 -0.0341233 0.001781557 -0.0058841338 -410.3152 0 724000 -410.3152 -410.3152 0.040946113 0.049874786 0.019959762 0.053003791 -410.3152 0 724100 -410.3152 -410.3152 -8.0506629e-06 -2.3265543e-05 -8.9680619e-05 8.8794173e-05 -410.3152 0 724200 -410.3152 -410.3152 -2.9336791e-05 -4.2985745e-05 -2.2496617e-05 -2.2528009e-05 -410.3152 0 724300 -410.3152 -410.3152 -1.5776933e-08 -1.1669046e-08 -1.5431749e-08 -2.0230004e-08 -410.3152 0 724305 -410.3152 -410.3152 1.6839013e-08 1.6265393e-08 1.8533617e-08 1.5718029e-08 -410.3152 0 Loop time of 0.74947 on 1 procs for 790 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 = -410.314766246 -410.315200195 -410.315200195 Force two-norm initial, final = 0.258098 2.7445e-11 Force max component initial, final = 0.20962 1.58577e-11 Final line search alpha, max atom move = 1 1.58577e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63694 | 0.63694 | 0.63694 | 0.0 | 84.99 Neigh | 0.017189 | 0.017189 | 0.017189 | 0.0 | 2.29 Comm | 0.022714 | 0.022714 | 0.022714 | 0.0 | 3.03 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.03 Modify | 0.00083899 | 0.00083899 | 0.00083899 | 0.0 | 0.11 Other | | 0.07159 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 724305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724305 -410.34271 -410.34271 -161.50344 71.670131 -192.95988 -363.22057 -410.34271 0 724400 -410.3435 -410.3435 5.1736589 0.002557097 16.630684 -1.1122643 -410.3435 0 724500 -410.3435 -410.3435 1.2142108 0.74832097 0.41150381 2.4828076 -410.3435 0 724600 -410.3435 -410.3435 0.22727181 -0.43070453 0.42940048 0.68311949 -410.3435 0 724700 -410.3435 -410.3435 0.18753228 0.40195557 0.30321339 -0.14257211 -410.3435 0 724800 -410.3435 -410.3435 0.0030581217 -0.0088706611 -0.0084126396 0.026457666 -410.3435 0 724900 -410.3435 -410.3435 0.0013985155 0.010079882 0.0076963161 -0.013580651 -410.3435 0 725000 -410.3435 -410.3435 4.9258408e-05 2.9386657e-06 5.5963805e-05 8.8872755e-05 -410.3435 0 725100 -410.3435 -410.3435 -8.6599712e-07 -1.3487766e-06 -9.1215341e-07 -3.3706131e-07 -410.3435 0 725171 -410.3435 -410.3435 3.5095199e-09 -5.676143e-10 3.6388635e-09 7.4573106e-09 -410.3435 0 Loop time of 0.994699 on 1 procs for 866 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 = -410.34270532 -410.343504381 -410.343504381 Force two-norm initial, final = 0.374638 7.95014e-12 Force max component initial, final = 0.31077 6.38067e-12 Final line search alpha, max atom move = 1 6.38067e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80329 | 0.80329 | 0.80329 | 0.0 | 80.76 Neigh | 0.035899 | 0.035899 | 0.035899 | 0.0 | 3.61 Comm | 0.039913 | 0.039913 | 0.039913 | 0.0 | 4.01 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00091481 | 0.00091481 | 0.00091481 | 0.0 | 0.09 Other | | 0.1145 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 725171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725171 -410.37653 -410.37653 -174.92784 170.08467 -240.42604 -454.44214 -410.37653 0 725200 -410.37757 -410.37757 -41.46474 -55.919205 -24.753161 -43.721855 -410.37757 0 725300 -410.37767 -410.37767 1.7632187 7.9253502 -0.96299838 -1.6726957 -410.37767 0 725400 -410.37767 -410.37767 0.64265233 -0.50910301 0.67888798 1.758172 -410.37767 0 725500 -410.37767 -410.37767 0.17302317 0.21611433 0.037542862 0.26541232 -410.37767 0 725600 -410.37767 -410.37767 0.0089209167 0.025479891 0.037835865 -0.036553005 -410.37767 0 725700 -410.37767 -410.37767 1.536332e-05 0.00020839865 -0.00028285627 0.00012054758 -410.37767 0 725800 -410.37767 -410.37767 1.4069725e-06 8.4891808e-07 2.0234444e-06 1.3485549e-06 -410.37767 0 725897 -410.37767 -410.37767 -1.1267757e-08 1.134809e-08 -3.7983741e-08 -7.1676197e-09 -410.37767 0 Loop time of 0.880122 on 1 procs for 726 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 = -410.376528688 -410.377671414 -410.377671414 Force two-norm initial, final = 0.480913 3.88064e-11 Force max component initial, final = 0.388767 3.24924e-11 Final line search alpha, max atom move = 1 3.24924e-11 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75196 | 0.75196 | 0.75196 | 0.0 | 85.44 Neigh | 0.023447 | 0.023447 | 0.023447 | 0.0 | 2.66 Comm | 0.019637 | 0.019637 | 0.019637 | 0.0 | 2.23 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.0006876 | 0.0006876 | 0.0006876 | 0.0 | 0.08 Other | | 0.08425 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 725897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725897 -410.41311 -410.41311 -175.93218 249.13372 -283.92439 -493.00585 -410.41311 0 725900 -410.41329 -410.41329 116.7943 -121.79991 348.08942 124.09338 -410.41329 0 726000 -410.4144 -410.4144 6.0205805 32.940219 5.4109722 -20.28945 -410.4144 0 726100 -410.41441 -410.41441 -0.17374447 -0.18320623 -0.11853168 -0.21949549 -410.41441 0 726200 -410.41441 -410.41441 -0.084349855 -0.010018115 -0.10424682 -0.13878463 -410.41441 0 726300 -410.41441 -410.41441 0.0030688773 0.027816213 -0.039870119 0.021260538 -410.41441 0 726400 -410.41441 -410.41441 0.009521895 -0.018120669 0.0028062775 0.043880076 -410.41441 0 726500 -410.41441 -410.41441 0.0031448547 0.012639566 0.0047155876 -0.0079205892 -410.41441 0 726600 -410.41441 -410.41441 3.5137525e-05 8.3202859e-05 0.00026335515 -0.00024114544 -410.41441 0 726700 -410.41441 -410.41441 -1.6534851e-09 -1.3308432e-08 8.5452139e-10 7.4934556e-09 -410.41441 0 726797 -410.41441 -410.41441 1.235803e-08 -4.2812154e-09 -1.9828207e-08 6.1183512e-08 -410.41441 0 Loop time of 0.97049 on 1 procs for 900 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 = -410.413107635 -410.41440591 -410.41440591 Force two-norm initial, final = 0.547652 5.6473e-11 Force max component initial, final = 0.421694 5.23394e-11 Final line search alpha, max atom move = 1 5.23394e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75855 | 0.75855 | 0.75855 | 0.0 | 78.16 Neigh | 0.06499 | 0.06499 | 0.06499 | 0.0 | 6.70 Comm | 0.043193 | 0.043193 | 0.043193 | 0.0 | 4.45 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00093007 | 0.00093007 | 0.00093007 | 0.0 | 0.10 Other | | 0.1026 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 726797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726797 -410.44734 -410.44734 -154.45427 304.58429 -318.34351 -449.6036 -410.44734 0 726800 -410.44751 -410.44751 78.662754 -96.537411 279.7586 52.767077 -410.44751 0 726900 -410.44843 -410.44843 2.8527689 -4.4704826 24.253641 -11.224852 -410.44843 0 727000 -410.44844 -410.44844 3.8291809 4.788385 3.3692027 3.3299548 -410.44844 0 727100 -410.44844 -410.44844 -0.0091834582 -0.14433088 -0.010630925 0.12741143 -410.44844 0 727200 -410.44844 -410.44844 -0.0026072269 -0.049560977 0.038925569 0.0028137273 -410.44844 0 727300 -410.44844 -410.44844 -0.00021149947 -0.00021889153 -0.00021333779 -0.00020226907 -410.44844 0 727400 -410.44844 -410.44844 -4.8832311e-06 -8.7199516e-06 -8.0685095e-06 2.1387677e-06 -410.44844 0 727490 -410.44844 -410.44844 -1.5187071e-08 1.4962574e-09 5.4652277e-09 -5.2522698e-08 -410.44844 0 Loop time of 1.15256 on 1 procs for 693 steps with 116 atoms 56.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.447343082 -410.44844258 -410.44844258 Force two-norm initial, final = 0.551477 6.36777e-11 Force max component initial, final = 0.38451 4.49237e-11 Final line search alpha, max atom move = 1 4.49237e-11 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95669 | 0.95669 | 0.95669 | 0.0 | 83.01 Neigh | 0.034592 | 0.034592 | 0.034592 | 0.0 | 3.00 Comm | 0.03783 | 0.03783 | 0.03783 | 0.0 | 3.28 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 0.07 Other | | 0.1225 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 Neighbor list builds = 76 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 : 727490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727490 -410.47214 -410.47214 -101.29106 341.36132 -337.6923 -307.5422 -410.47214 0 727500 -410.47259 -410.47259 48.972417 1.5431908 244.14066 -98.766604 -410.47259 0 727600 -410.47273 -410.47273 -2.8178415 4.6677144 -12.315583 -0.80565629 -410.47273 0 727700 -410.47273 -410.47273 3.4815971 2.7515469 3.4789293 4.2143152 -410.47273 0 727800 -410.47273 -410.47273 1.1792753 -0.85961395 2.3022181 2.0952217 -410.47273 0 727900 -410.47273 -410.47273 0.012017588 0.079686262 -0.15946423 0.11583074 -410.47273 0 728000 -410.47273 -410.47273 -3.7714883e-05 -0.00014334098 0.00054608921 -0.00051589288 -410.47273 0 728100 -410.47273 -410.47273 -8.1013037e-06 2.4832321e-06 -1.0704918e-05 -1.6082225e-05 -410.47273 0 728200 -410.47273 -410.47273 -1.4149889e-08 -7.157865e-10 4.2215976e-08 -8.3949857e-08 -410.47273 0 728217 -410.47273 -410.47273 -2.8122137e-09 -2.7509019e-09 -2.3805961e-09 -3.3051432e-09 -410.47273 0 Loop time of 1.00061 on 1 procs for 727 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.47214292 -410.472732377 -410.472732377 Force two-norm initial, final = 0.494773 9.05174e-12 Force max component initial, final = 0.291899 2.82649e-12 Final line search alpha, max atom move = 1 2.82649e-12 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83564 | 0.83564 | 0.83564 | 0.0 | 83.51 Neigh | 0.03264 | 0.03264 | 0.03264 | 0.0 | 3.26 Comm | 0.02302 | 0.02302 | 0.02302 | 0.0 | 2.30 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.00087094 | 0.00087094 | 0.00087094 | 0.0 | 0.09 Other | | 0.1083 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 728217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728217 -410.47961 -410.47961 -17.547704 354.86713 -337.31077 -70.199471 -410.47961 0 728300 -410.47976 -410.47976 -2.5199506 -0.47388352 -3.8168241 -3.2691442 -410.47976 0 728400 -410.47976 -410.47976 -1.0334312 -1.1920558 -2.7285202 0.82028251 -410.47976 0 728500 -410.47976 -410.47976 -1.6130145 -0.29033899 -3.1998827 -1.3488218 -410.47976 0 728600 -410.47976 -410.47976 -0.34517184 0.38930866 2.5970135 -4.0218377 -410.47976 0 728700 -410.47976 -410.47976 -0.022087216 -0.011597705 -0.025866431 -0.028797511 -410.47976 0 728800 -410.47976 -410.47976 -0.022478408 -0.03466976 -0.029834143 -0.0029313199 -410.47976 0 728900 -410.47976 -410.47976 -0.00011141463 -0.00058617044 0.00068790467 -0.00043597813 -410.47976 0 729000 -410.47976 -410.47976 1.673258e-06 -2.3178332e-06 3.0201031e-06 4.3175039e-06 -410.47976 0 729087 -410.47976 -410.47976 3.2060834e-09 1.4892846e-08 5.5397467e-10 -5.8285705e-09 -410.47976 0 Loop time of 1.5485 on 1 procs for 870 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 = -410.479611485 -410.479764444 -410.479764444 Force two-norm initial, final = 0.423983 1.96023e-11 Force max component initial, final = 0.303421 1.27296e-11 Final line search alpha, max atom move = 1 1.27296e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2982 | 1.2982 | 1.2982 | 0.0 | 83.84 Neigh | 0.030725 | 0.030725 | 0.030725 | 0.0 | 1.98 Comm | 0.041326 | 0.041326 | 0.041326 | 0.0 | 2.67 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.01 Modify | 0.00096798 | 0.00096798 | 0.00096798 | 0.0 | 0.06 Other | | 0.1771 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 729087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729087 -410.46329 -410.46329 87.317846 337.79188 -315.07248 239.23413 -410.46329 0 729100 -410.46361 -410.46361 37.868505 87.4625 40.918374 -14.77536 -410.46361 0 729200 -410.46368 -410.46368 0.28704578 0.30524036 0.35118187 0.20471511 -410.46368 0 729300 -410.46368 -410.46368 0.32479465 0.87771423 -0.092172691 0.1888424 -410.46368 0 729400 -410.46368 -410.46368 0.47724181 -0.35966301 0.85345401 0.93793443 -410.46368 0 729500 -410.46368 -410.46368 -0.15395968 -0.24539557 -0.075221054 -0.14126241 -410.46368 0 729600 -410.46368 -410.46368 -0.0011464649 -0.001218712 -0.00096217686 -0.0012585057 -410.46368 0 729700 -410.46368 -410.46368 -6.6661314e-07 2.0831363e-06 -1.6677509e-06 -2.4152249e-06 -410.46368 0 729800 -410.46368 -410.46368 -4.2227726e-08 -8.1555056e-08 -2.6798936e-08 -1.8329186e-08 -410.46368 0 729869 -410.46368 -410.46368 -1.234388e-07 -1.4040834e-07 -1.0404025e-07 -1.258678e-07 -410.46368 0 Loop time of 1.37575 on 1 procs for 782 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 = -410.463294522 -410.463678234 -410.463678234 Force two-norm initial, final = 0.449714 1.84783e-10 Force max component initial, final = 0.288817 1.20031e-10 Final line search alpha, max atom move = 1 1.20031e-10 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1545 | 1.1545 | 1.1545 | 0.0 | 83.92 Neigh | 0.031953 | 0.031953 | 0.031953 | 0.0 | 2.32 Comm | 0.04292 | 0.04292 | 0.04292 | 0.0 | 3.12 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.00088358 | 0.00088358 | 0.00088358 | 0.0 | 0.06 Other | | 0.1453 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 729869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729869 -410.42063 -410.42063 197.73928 289.06989 -272.07714 576.22508 -410.42063 0 729900 -410.42218 -410.42218 -5.4488624 -4.6429855 -8.5688996 -3.134702 -410.42218 0 730000 -410.42229 -410.42229 0.18860395 -0.041367507 -0.045632563 0.65281191 -410.42229 0 730100 -410.42229 -410.42229 0.03724936 -0.020398807 0.12246937 0.0096775134 -410.42229 0 730200 -410.42229 -410.42229 0.020783914 0.013708751 0.026508369 0.022134621 -410.42229 0 730229 -410.42229 -410.42229 -8.689203e-05 0.00064830382 0.00062349878 -0.0015324787 -410.42229 0 Loop time of 0.610736 on 1 procs for 360 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.420626642 -410.422292394 -410.422292394 Force two-norm initial, final = 0.618388 7.34775e-06 Force max component initial, final = 0.492716 2.04194e-06 Final line search alpha, max atom move = 1 2.04194e-06 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46744 | 0.46744 | 0.46744 | 0.0 | 76.54 Neigh | 0.027691 | 0.027691 | 0.027691 | 0.0 | 4.53 Comm | 0.010322 | 0.010322 | 0.010322 | 0.0 | 1.69 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.06 Other | | 0.1048 | | | 17.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15637 ave 15637 max 15637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15637 Ave neighs/atom = 134.802 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 : 730229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730229 -410.35397 -410.35397 293.25395 213.64127 -213.63298 879.75357 -410.35397 0 730300 -410.35765 -410.35765 5.088203 6.020713 2.3087234 6.9351724 -410.35765 0 730400 -410.35769 -410.35769 0.73624062 -0.0640133 1.6820617 0.59067343 -410.35769 0 730500 -410.35769 -410.35769 -0.20378009 -0.89065582 1.0301609 -0.75084539 -410.35769 0 730600 -410.35769 -410.35769 -1.4570851 -0.8573436 -1.4709424 -2.0429692 -410.35769 0 730700 -410.35769 -410.35769 -0.069038036 -0.12376165 -0.069785393 -0.013567062 -410.35769 0 730800 -410.35769 -410.35769 -0.00010519301 -0.00017676372 -0.0005133374 0.0003745221 -410.35769 0 730900 -410.35769 -410.35769 -2.0547337e-06 -2.0915301e-06 -4.0062936e-06 -6.6377491e-08 -410.35769 0 730930 -410.35769 -410.35769 -8.2256089e-06 -5.6961217e-06 -1.1633451e-05 -7.3472539e-06 -410.35769 0 Loop time of 1.19204 on 1 procs for 701 steps with 116 atoms 52.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.353972038 -410.35769465 -410.35769465 Force two-norm initial, final = 0.831839 1.44792e-08 Force max component initial, final = 0.752377 9.95342e-09 Final line search alpha, max atom move = 1 9.95342e-09 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89868 | 0.89868 | 0.89868 | 0.0 | 75.39 Neigh | 0.089238 | 0.089238 | 0.089238 | 0.0 | 7.49 Comm | 0.063563 | 0.063563 | 0.063563 | 0.0 | 5.33 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00074053 | 0.00074053 | 0.00074053 | 0.0 | 0.06 Other | | 0.1397 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 730930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730930 -410.2692 -410.2692 356.68513 120.74434 -149.77231 1099.0834 -410.2692 0 731000 -410.27484 -410.27484 -20.106655 -19.425671 -7.16832 -33.725975 -410.27484 0 731100 -410.27494 -410.27494 2.3778369 -0.71070017 3.5699822 4.2742288 -410.27494 0 731200 -410.27495 -410.27495 0.066676842 0.27531563 -0.069832078 -0.0054530245 -410.27495 0 731300 -410.27495 -410.27495 0.00053109027 0.013082665 -0.047086918 0.035597524 -410.27495 0 731400 -410.27495 -410.27495 3.5864166e-05 3.8629211e-05 3.8415796e-05 3.0547489e-05 -410.27495 0 731500 -410.27495 -410.27495 -2.574682e-08 -7.1638685e-08 1.5694813e-09 -7.1712562e-09 -410.27495 0 731575 -410.27495 -410.27495 5.4916408e-09 2.4457217e-08 -2.1728848e-09 -5.8094102e-09 -410.27495 0 Loop time of 0.80273 on 1 procs for 645 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.269200823 -410.274945439 -410.274945439 Force two-norm initial, final = 1.00421 2.32247e-11 Force max component initial, final = 0.940174 2.09294e-11 Final line search alpha, max atom move = 1 2.09294e-11 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66423 | 0.66423 | 0.66423 | 0.0 | 82.75 Neigh | 0.018759 | 0.018759 | 0.018759 | 0.0 | 2.34 Comm | 0.016896 | 0.016896 | 0.016896 | 0.0 | 2.10 Output | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.05 Modify | 0.00062704 | 0.00062704 | 0.00062704 | 0.0 | 0.08 Other | | 0.1018 | | | 12.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 731575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731575 -410.17311 -410.17311 389.87168 29.097082 -88.480464 1228.9984 -410.17311 0 731600 -410.17979 -410.17979 -368.25137 -350.84307 -191.61184 -562.29918 -410.17979 0 731700 -410.18022 -410.18022 2.5351006 10.137977 -1.0095821 -1.5230929 -410.18022 0 731800 -410.18024 -410.18024 -2.7589945 -4.1605983 -2.1227666 -1.9936185 -410.18024 0 731900 -410.18024 -410.18024 0.082015606 1.5063144 1.1286486 -2.3889162 -410.18024 0 732000 -410.18025 -410.18025 -0.19364094 -0.04571898 -1.1684689 0.63326502 -410.18025 0 732100 -410.18025 -410.18025 0.0012113219 0.00072074098 0.010048981 -0.0071357559 -410.18025 0 732200 -410.18025 -410.18025 -3.9181699e-05 -7.5294934e-05 2.0566423e-06 -4.4306804e-05 -410.18025 0 732300 -410.18025 -410.18025 -5.5885768e-07 -4.419327e-06 3.0402751e-06 -2.975212e-07 -410.18025 0 732389 -410.18025 -410.18025 2.6530302e-08 3.1248338e-08 2.5386821e-08 2.2955748e-08 -410.18025 0 Loop time of 1.33876 on 1 procs for 814 steps with 116 atoms 56.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.173107707 -410.180245205 -410.180245205 Force two-norm initial, final = 1.11345 4.26426e-11 Force max component initial, final = 1.0516 2.6751e-11 Final line search alpha, max atom move = 1 2.6751e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0171 | 1.0171 | 1.0171 | 0.0 | 75.98 Neigh | 0.1244 | 0.1244 | 0.1244 | 0.0 | 9.29 Comm | 0.057634 | 0.057634 | 0.057634 | 0.0 | 4.31 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00088549 | 0.00088549 | 0.00088549 | 0.0 | 0.07 Other | | 0.1386 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 98 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 732389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732389 -410.07217 -410.07217 408.70588 -39.304507 -35.201682 1300.6238 -410.07217 0 732400 -410.07876 -410.07876 67.785249 59.119389 84.558323 59.678037 -410.07876 0 732500 -410.08001 -410.08001 3.1400509 2.8421229 4.388116 2.1899137 -410.08001 0 732600 -410.08001 -410.08001 1.4141266 2.5930036 0.96808982 0.68128625 -410.08001 0 732700 -410.08001 -410.08001 0.76386335 0.6131291 1.8842402 -0.20577921 -410.08001 0 732800 -410.08001 -410.08001 -0.020724236 -0.044936211 0.084075413 -0.10131191 -410.08001 0 732900 -410.08001 -410.08001 -0.011985935 0.13532091 -0.23544274 0.064164023 -410.08001 0 733000 -410.08001 -410.08001 0.00093527534 -0.010889958 -0.040487043 0.054182828 -410.08001 0 733100 -410.08001 -410.08001 -0.00267478 -0.0031433293 -0.0021354371 -0.0027455737 -410.08001 0 733200 -410.08001 -410.08001 -8.079119e-06 -7.5149641e-06 -8.397675e-06 -8.3247177e-06 -410.08001 0 733243 -410.08001 -410.08001 -9.2676038e-09 1.8764428e-08 2.5699576e-08 -7.2266816e-08 -410.08001 0 Loop time of 0.773443 on 1 procs for 854 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 = -410.072174217 -410.080010043 -410.080010043 Force two-norm initial, final = 1.17689 1.31868e-10 Force max component initial, final = 1.11323 6.18415e-11 Final line search alpha, max atom move = 1 6.18415e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6616 | 0.6616 | 0.6616 | 0.0 | 85.54 Neigh | 0.026882 | 0.026882 | 0.026882 | 0.0 | 3.48 Comm | 0.021643 | 0.021643 | 0.021643 | 0.0 | 2.80 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00080347 | 0.00080347 | 0.00080347 | 0.0 | 0.10 Other | | 0.06236 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 733243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733243 -409.97254 -409.97254 418.67159 -78.476072 3.065113 1331.4257 -409.97254 0 733300 -409.98027 -409.98027 77.385912 31.964883 96.477747 103.7151 -409.98027 0 733400 -409.98044 -409.98044 10.982348 16.276546 11.95823 4.7122684 -409.98044 0 733500 -409.98044 -409.98044 0.48780976 0.35449191 0.95555465 0.15338271 -409.98044 0 733600 -409.98044 -409.98044 0.94581291 0.67946085 1.1540078 1.0039701 -409.98044 0 733700 -409.98044 -409.98044 -0.086465394 -0.1178573 -0.075280383 -0.066258499 -409.98044 0 733800 -409.98044 -409.98044 8.9066696e-05 7.9667487e-05 0.00014983421 3.7698394e-05 -409.98044 0 733900 -409.98044 -409.98044 1.5525755e-07 -1.9410694e-07 -5.6453051e-07 1.2244101e-06 -409.98044 0 734000 -409.98044 -409.98044 1.8483233e-08 -4.3779131e-07 5.2729927e-07 -3.4058262e-08 -409.98044 0 734036 -409.98044 -409.98044 1.0600985e-08 9.9200045e-09 1.3128278e-08 8.7546737e-09 -409.98044 0 Loop time of 0.63804 on 1 procs for 793 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.972542719 -409.980439874 -409.980439874 Force two-norm initial, final = 1.20364 1.80793e-11 Force max component initial, final = 1.13997 1.12439e-11 Final line search alpha, max atom move = 1 1.12439e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52261 | 0.52261 | 0.52261 | 0.0 | 81.91 Neigh | 0.031719 | 0.031719 | 0.031719 | 0.0 | 4.97 Comm | 0.021348 | 0.021348 | 0.021348 | 0.0 | 3.35 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.03 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.11 Other | | 0.06151 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 734036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734036 -409.87938 -409.87938 408.85666 -102.71488 20.913953 1308.3709 -409.87938 0 734100 -409.88653 -409.88653 22.956509 38.651072 8.4847117 21.733741 -409.88653 0 734200 -409.88667 -409.88667 -0.44663783 0.10399271 -0.64053014 -0.80337605 -409.88667 0 734300 -409.88667 -409.88667 -0.42234884 -0.4756691 -0.83477709 0.043399681 -409.88667 0 734400 -409.88667 -409.88667 -1.7661353 -0.91225389 -1.3366726 -3.0494793 -409.88667 0 734500 -409.88667 -409.88667 0.029292343 -0.16584843 0.047155011 0.20657044 -409.88667 0 734600 -409.88667 -409.88667 0.01030072 -0.024521232 0.021005925 0.034417466 -409.88667 0 734700 -409.88667 -409.88667 0.058476905 0.14102877 0.021692591 0.012709351 -409.88667 0 734800 -409.88667 -409.88667 0.00051569839 0.00046852854 0.00055264837 0.00052591828 -409.88667 0 734900 -409.88667 -409.88667 8.7553863e-08 2.3752676e-07 -6.0176752e-08 8.5311582e-08 -409.88667 0 735000 -409.88667 -409.88667 -9.1329825e-09 -3.3888964e-09 -2.76548e-08 3.6447492e-09 -409.88667 0 735100 -409.88667 -409.88667 -4.4171884e-09 -3.5881648e-09 -1.4157133e-09 -8.2476872e-09 -409.88667 0 735111 -409.88667 -409.88667 -5.984515e-09 1.8035341e-09 -5.6539927e-09 -1.4103086e-08 -409.88667 0 Loop time of 1.05159 on 1 procs for 1075 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 = -409.879377576 -409.886674679 -409.886674679 Force two-norm initial, final = 1.18126 1.51522e-11 Force max component initial, final = 1.12061 1.20773e-11 Final line search alpha, max atom move = 1 1.20773e-11 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87377 | 0.87377 | 0.87377 | 0.0 | 83.09 Neigh | 0.030371 | 0.030371 | 0.030371 | 0.0 | 2.89 Comm | 0.047273 | 0.047273 | 0.047273 | 0.0 | 4.50 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.02 Modify | 0.00097871 | 0.00097871 | 0.00097871 | 0.0 | 0.09 Other | | 0.09898 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 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 : 735111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735111 -409.87481 -409.87481 60.671896 16.075621 -32.013719 197.95379 -409.87481 0 735200 -409.87495 -409.87495 -0.73992079 -2.2089236 0.61133548 -0.62217425 -409.87495 0 735300 -409.87495 -409.87495 -0.42459255 -0.31940649 -0.15225245 -0.80211871 -409.87495 0 735400 -409.87495 -409.87495 -0.45103639 -1.0064074 -0.33692925 -0.0097725486 -409.87495 0 735500 -409.87495 -409.87495 0.0024827396 0.00091135183 0.0015716462 0.0049652207 -409.87495 0 735600 -409.87495 -409.87495 1.3230851e-06 1.8909502e-06 4.5812752e-06 -2.50297e-06 -409.87495 0 735700 -409.87495 -409.87495 -2.4223707e-09 -2.450117e-08 5.2329736e-09 1.2001084e-08 -409.87495 0 735716 -409.87495 -409.87495 -1.8659148e-08 -1.3886417e-08 -2.2945845e-08 -1.9145181e-08 -409.87495 0 Loop time of 0.704113 on 1 procs for 605 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 = -409.874811453 -409.874946183 -409.874946183 Force two-norm initial, final = 0.177748 3.13764e-11 Force max component initial, final = 0.169606 1.96614e-11 Final line search alpha, max atom move = 1 1.96614e-11 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60881 | 0.60881 | 0.60881 | 0.0 | 86.47 Neigh | 0.016272 | 0.016272 | 0.016272 | 0.0 | 2.31 Comm | 0.015942 | 0.015942 | 0.015942 | 0.0 | 2.26 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.08 Other | | 0.0624 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3605 ave 3605 max 3605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 735716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735716 -409.78429 -409.78429 385.40601 -109.23674 31.303657 1234.1511 -409.78429 0 735800 -409.79051 -409.79051 0.33709219 7.5448021 -3.9524333 -2.5810923 -409.79051 0 735900 -409.79055 -409.79055 2.8742927 6.3937776 3.8252448 -1.5961441 -409.79055 0 736000 -409.79055 -409.79055 0.16487823 0.37758328 -0.086758023 0.20380943 -409.79055 0 736100 -409.79055 -409.79055 -0.00020695537 -0.0010248996 -0.0032224179 0.0036264514 -409.79055 0 736200 -409.79055 -409.79055 -1.5161887e-06 -1.1103053e-06 -1.5422626e-06 -1.8959981e-06 -409.79055 0 736300 -409.79055 -409.79055 -8.167754e-08 -4.2595363e-08 -7.2246399e-08 -1.3019086e-07 -409.79055 0 736331 -409.79055 -409.79055 2.3599445e-08 -7.9772476e-09 8.1728596e-09 7.0602722e-08 -409.79055 0 Loop time of 0.687341 on 1 procs for 615 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.78429309 -409.790551714 -409.790551714 Force two-norm initial, final = 1.11292 6.18417e-11 Force max component initial, final = 1.05747 6.04872e-11 Final line search alpha, max atom move = 1 6.04872e-11 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55543 | 0.55543 | 0.55543 | 0.0 | 80.81 Neigh | 0.029364 | 0.029364 | 0.029364 | 0.0 | 4.27 Comm | 0.018732 | 0.018732 | 0.018732 | 0.0 | 2.73 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00066781 | 0.00066781 | 0.00066781 | 0.0 | 0.10 Other | | 0.08303 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 736331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736331 -409.71202 -409.71202 318.95237 -141.44392 21.373632 1076.9274 -409.71202 0 736400 -409.71668 -409.71668 -16.448774 -19.447718 -17.617614 -12.280992 -409.71668 0 736500 -409.71674 -409.71674 -1.5761062 5.0253499 -8.390339 -1.3633296 -409.71674 0 736600 -409.71674 -409.71674 1.5500954 1.2267706 1.3864001 2.0371155 -409.71674 0 736700 -409.71674 -409.71674 -0.032707848 -0.015066169 -0.08951387 0.0064564952 -409.71674 0 736800 -409.71674 -409.71674 -0.003848255 -0.069766493 0.019739763 0.038481965 -409.71674 0 736900 -409.71674 -409.71674 -0.00043719765 -0.0026871051 0.0022741621 -0.00089864999 -409.71674 0 736962 -409.71674 -409.71674 -1.3952734e-05 -1.8384913e-05 -1.5213138e-05 -8.260151e-06 -409.71674 0 Loop time of 1.12232 on 1 procs for 631 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 = -409.712022277 -409.716737743 -409.716737743 Force two-norm initial, final = 0.974709 6.91349e-08 Force max component initial, final = 0.923064 1.68073e-08 Final line search alpha, max atom move = 1 1.68073e-08 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92937 | 0.92937 | 0.92937 | 0.0 | 82.81 Neigh | 0.046118 | 0.046118 | 0.046118 | 0.0 | 4.11 Comm | 0.030695 | 0.030695 | 0.030695 | 0.0 | 2.73 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.01 Modify | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 0.06 Other | | 0.1153 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 Neighbor list builds = 69 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 : 736962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736962 -409.65024 -409.65024 256.51735 -144.41435 13.055826 900.91058 -409.65024 0 737000 -409.65337 -409.65337 -119.24608 -163.1012 -61.861155 -132.77589 -409.65337 0 737100 -409.65355 -409.65355 -0.74564389 1.5038538 -2.1506797 -1.5901058 -409.65355 0 737200 -409.65355 -409.65355 -1.0967688 -0.7319838 -0.84599726 -1.7123254 -409.65355 0 737300 -409.65355 -409.65355 0.026552827 0.016090673 -0.0020240959 0.065591903 -409.65355 0 737400 -409.65355 -409.65355 0.003004038 0.0037462841 0.0029972842 0.0022685456 -409.65355 0 737500 -409.65355 -409.65355 1.0713539e-07 -7.1058779e-07 -2.0306833e-07 1.2350623e-06 -409.65355 0 737600 -409.65355 -409.65355 1.0559216e-07 -5.6272827e-08 7.5815554e-08 2.9723375e-07 -409.65355 0 737634 -409.65355 -409.65355 1.6147346e-09 -5.2847976e-09 -1.6160235e-09 1.1745025e-08 -409.65355 0 Loop time of 1.09169 on 1 procs for 672 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 = -409.650238776 -409.653552555 -409.653552555 Force two-norm initial, final = 0.818669 1.63162e-11 Force max component initial, final = 0.772415 1.00688e-11 Final line search alpha, max atom move = 1 1.00688e-11 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90648 | 0.90648 | 0.90648 | 0.0 | 83.04 Neigh | 0.045251 | 0.045251 | 0.045251 | 0.0 | 4.15 Comm | 0.019526 | 0.019526 | 0.019526 | 0.0 | 1.79 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.01 Modify | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.06 Other | | 0.1196 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 67 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 737634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737634 -409.59893 -409.59893 212.88304 -101.62452 12.447687 727.82595 -409.59893 0 737700 -409.60111 -409.60111 1.7939667 2.4187449 0.93662594 2.0265293 -409.60111 0 737800 -409.60112 -409.60112 0.64747014 0.010719041 0.43077862 1.5009128 -409.60112 0 737900 -409.60112 -409.60112 0.57558709 2.2652989 1.0615444 -1.600082 -409.60112 0 738000 -409.60112 -409.60112 -0.36866319 -0.3493793 -0.34703351 -0.40957676 -409.60112 0 738100 -409.60112 -409.60112 -0.021631665 -0.010980587 -0.022933603 -0.030980805 -409.60112 0 738135 -409.60112 -409.60112 0.0045777329 0.0074971029 7.8767157e-05 0.0061573287 -409.60112 0 Loop time of 0.476205 on 1 procs for 501 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 = -409.598928675 -409.601122449 -409.601122449 Force two-norm initial, final = 0.660051 1.21572e-05 Force max component initial, final = 0.624163 6.43116e-06 Final line search alpha, max atom move = 1 6.43116e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4067 | 0.4067 | 0.4067 | 0.0 | 85.40 Neigh | 0.014985 | 0.014985 | 0.014985 | 0.0 | 3.15 Comm | 0.013462 | 0.013462 | 0.013462 | 0.0 | 2.83 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.11 Other | | 0.04046 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15597 ave 15597 max 15597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15597 Ave neighs/atom = 134.457 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 : 738135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738135 -409.55862 -409.55862 177.3623 -39.365462 14.583367 556.869 -409.55862 0 738200 -409.55992 -409.55992 4.2306322 8.486694 7.1746088 -2.9694062 -409.55992 0 738300 -409.55994 -409.55994 0.25718319 -0.10990503 0.43143694 0.45001765 -409.55994 0 738400 -409.55994 -409.55994 0.088962358 0.15003722 0.024068135 0.092781722 -409.55994 0 738500 -409.55994 -409.55994 0.032359721 -0.016667506 0.058054879 0.05569179 -409.55994 0 738600 -409.55994 -409.55994 0.0034106315 -0.00094792503 0.013974367 -0.0027945472 -409.55994 0 738700 -409.55994 -409.55994 0.0004004513 0.0013051834 7.992193e-05 -0.00018375144 -409.55994 0 738800 -409.55994 -409.55994 -7.482578e-07 0.00010623029 -4.9545214e-05 -5.8929847e-05 -409.55994 0 738900 -409.55994 -409.55994 -4.2004941e-08 1.3870113e-06 5.7298448e-07 -2.0860106e-06 -409.55994 0 739000 -409.55994 -409.55994 -6.9983211e-09 -1.4277967e-08 1.5414951e-08 -2.2131948e-08 -409.55994 0 739014 -409.55994 -409.55994 -1.3044654e-08 -1.938842e-08 -1.2898024e-08 -6.8475185e-09 -409.55994 0 Loop time of 1.43794 on 1 procs for 879 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.558618675 -409.559935761 -409.559935761 Force two-norm initial, final = 0.502381 2.12376e-11 Force max component initial, final = 0.477649 1.66337e-11 Final line search alpha, max atom move = 1 1.66337e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1828 | 1.1828 | 1.1828 | 0.0 | 82.26 Neigh | 0.051608 | 0.051608 | 0.051608 | 0.0 | 3.59 Comm | 0.051799 | 0.051799 | 0.051799 | 0.0 | 3.60 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.06 Other | | 0.1507 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 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 : 739014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739014 -409.53014 -409.53014 132.23155 2.7621177 12.057765 381.87477 -409.53014 0 739100 -409.53078 -409.53078 5.6739539 8.243164 4.5543879 4.2243098 -409.53078 0 739200 -409.53079 -409.53079 0.6155099 1.0567887 1.1121532 -0.32241221 -409.53079 0 739300 -409.53079 -409.53079 0.50835935 0.51176069 1.3579977 -0.34468033 -409.53079 0 739400 -409.53079 -409.53079 -0.0060412896 0.0033829214 0.011149923 -0.032656714 -409.53079 0 739500 -409.53079 -409.53079 0.0010129917 0.0027762206 -0.0004917891 0.00075454353 -409.53079 0 739600 -409.53079 -409.53079 6.740599e-06 1.1395635e-05 1.6735257e-06 7.1526367e-06 -409.53079 0 739604 -409.53079 -409.53079 -4.3983026e-06 -6.4722474e-06 -6.5521978e-06 -1.7046253e-07 -409.53079 0 Loop time of 0.92697 on 1 procs for 590 steps with 116 atoms 53.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.530143975 -409.530787443 -409.530787443 Force two-norm initial, final = 0.344336 7.91514e-09 Force max component initial, final = 0.327604 5.62172e-09 Final line search alpha, max atom move = 1 5.62172e-09 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77071 | 0.77071 | 0.77071 | 0.0 | 83.14 Neigh | 0.043344 | 0.043344 | 0.043344 | 0.0 | 4.68 Comm | 0.032009 | 0.032009 | 0.032009 | 0.0 | 3.45 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.06 Other | | 0.08022 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3596 ave 3596 max 3596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 739604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739604 -409.51453 -409.51453 73.687446 14.643921 3.0235705 203.39485 -409.51453 0 739700 -409.51473 -409.51473 2.6527559 3.8252983 3.5612811 0.5716881 -409.51473 0 739800 -409.51473 -409.51473 0.42983441 0.59472366 0.68442512 0.010354455 -409.51473 0 739900 -409.51473 -409.51473 0.28394841 0.14995884 0.15804935 0.54383705 -409.51473 0 740000 -409.51473 -409.51473 -0.068330016 -0.077957022 -0.096532756 -0.03050027 -409.51473 0 740100 -409.51473 -409.51473 -0.033104313 -0.046104553 -0.025187784 -0.028020602 -409.51473 0 740200 -409.51473 -409.51473 -0.0090462622 0.027675226 -0.012558406 -0.042255607 -409.51473 0 740201 -409.51473 -409.51473 0.013892922 0.012429548 0.006541069 0.02270815 -409.51473 0 Loop time of 0.517356 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 = -409.514534844 -409.514730067 -409.514730067 Force two-norm initial, final = 0.184318 3.21164e-05 Force max component initial, final = 0.174511 1.94835e-05 Final line search alpha, max atom move = 1 1.94835e-05 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43974 | 0.43974 | 0.43974 | 0.0 | 85.00 Neigh | 0.0090725 | 0.0090725 | 0.0090725 | 0.0 | 1.75 Comm | 0.015861 | 0.015861 | 0.015861 | 0.0 | 3.07 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.12 Other | | 0.05196 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3596 ave 3596 max 3596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 740201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740201 -409.51263 -409.51263 10.061035 13.775291 -10.575397 26.98321 -409.51263 0 740300 -409.51265 -409.51265 -0.18388997 0.028365449 0.66067841 -1.2407138 -409.51265 0 740400 -409.51265 -409.51265 -0.10044047 -0.35322662 -0.1946641 0.24656933 -409.51265 0 740500 -409.51265 -409.51265 0.19987174 0.19704942 0.26848269 0.13408311 -409.51265 0 740600 -409.51265 -409.51265 -0.10413656 -0.1439514 -0.087681541 -0.080776734 -409.51265 0 740642 -409.51265 -409.51265 -0.017003609 -0.01536025 -0.019159245 -0.01649133 -409.51265 0 Loop time of 0.462975 on 1 procs for 441 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.512632828 -409.512645575 -409.512645575 Force two-norm initial, final = 0.0314031 3.59238e-05 Force max component initial, final = 0.023153 1.644e-05 Final line search alpha, max atom move = 1 1.644e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41111 | 0.41111 | 0.41111 | 0.0 | 88.80 Neigh | 0.0040197 | 0.0040197 | 0.0040197 | 0.0 | 0.87 Comm | 0.011133 | 0.011133 | 0.011133 | 0.0 | 2.40 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.09 Other | | 0.03621 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 740642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740642 -409.52445 -409.52445 -53.480588 9.7374683 -24.610491 -145.56874 -409.52445 0 740700 -409.52456 -409.52456 -1.1066429 -1.1803915 -0.64875742 -1.4907798 -409.52456 0 740800 -409.52456 -409.52456 0.033939043 0.068846264 0.0062356196 0.026735244 -409.52456 0 740900 -409.52456 -409.52456 0.0052186581 0.0029231053 -0.0011586893 0.013891558 -409.52456 0 741000 -409.52456 -409.52456 1.6601078e-06 -8.2850235e-05 0.00060771048 -0.00051987992 -409.52456 0 741100 -409.52456 -409.52456 3.2831369e-08 -2.3978483e-07 2.5621154e-07 8.2067401e-08 -409.52456 0 741181 -409.52456 -409.52456 4.8019086e-09 5.390206e-09 3.4942657e-09 5.521254e-09 -409.52456 0 Loop time of 0.735344 on 1 procs for 539 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 = -409.524451799 -409.524559522 -409.524559522 Force two-norm initial, final = 0.13389 1.05537e-11 Force max component initial, final = 0.124907 4.73756e-12 Final line search alpha, max atom move = 1 4.73756e-12 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63428 | 0.63428 | 0.63428 | 0.0 | 86.26 Neigh | 0.0054007 | 0.0054007 | 0.0054007 | 0.0 | 0.73 Comm | 0.028725 | 0.028725 | 0.028725 | 0.0 | 3.91 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.01 Modify | 0.00058746 | 0.00058746 | 0.00058746 | 0.0 | 0.08 Other | | 0.06625 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3596 ave 3596 max 3596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 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 : 741181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741181 -409.5491 -409.5491 -114.39686 8.1023669 -35.027645 -316.26531 -409.5491 0 741200 -409.54953 -409.54953 -47.068648 -9.7460007 9.6648767 -141.12482 -409.54953 0 741300 -409.54957 -409.54957 -2.9224283 -2.8329439 -3.2196931 -2.7146478 -409.54957 0 741400 -409.54957 -409.54957 -3.6600897 -3.4414322 -2.1616501 -5.3771868 -409.54957 0 741500 -409.54957 -409.54957 -0.06645616 0.10544028 -0.29138349 -0.013425267 -409.54957 0 741600 -409.54957 -409.54957 -6.9213859e-06 -0.00018161577 -0.00057756648 0.00073841809 -409.54957 0 741700 -409.54957 -409.54957 2.4019477e-06 2.6262525e-06 2.1641544e-06 2.4154363e-06 -409.54957 0 741785 -409.54957 -409.54957 8.2572621e-10 -1.3245772e-09 1.7670978e-09 2.0346581e-09 -409.54957 0 Loop time of 0.551778 on 1 procs for 604 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.549102753 -409.549573308 -409.549573308 Force two-norm initial, final = 0.286896 3.46566e-12 Force max component initial, final = 0.271361 1.74577e-12 Final line search alpha, max atom move = 1 1.74577e-12 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46381 | 0.46381 | 0.46381 | 0.0 | 84.06 Neigh | 0.012686 | 0.012686 | 0.012686 | 0.0 | 2.30 Comm | 0.014477 | 0.014477 | 0.014477 | 0.0 | 2.62 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00057912 | 0.00057912 | 0.00057912 | 0.0 | 0.10 Other | | 0.06012 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 741785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741785 -409.58554 -409.58554 -164.83834 30.50618 -38.703191 -486.31799 -409.58554 0 741800 -409.5865 -409.5865 -21.362925 15.361357 -18.695736 -60.754397 -409.5865 0 741900 -409.58661 -409.58661 -2.056527 -1.5680814 -1.3247638 -3.2767358 -409.58661 0 742000 -409.58661 -409.58661 -1.1923648 -1.3015707 -0.54729699 -1.7282267 -409.58661 0 742100 -409.58661 -409.58661 -0.47620521 -0.97795808 -0.26645256 -0.18420499 -409.58661 0 742200 -409.58662 -409.58662 -0.64514361 -1.0061922 -1.9841911 1.0549525 -409.58662 0 742300 -409.58662 -409.58662 0.13955518 -0.20046483 0.19132012 0.42781027 -409.58662 0 742400 -409.58662 -409.58662 -0.0082038358 0.17240751 -0.066749908 -0.13026911 -409.58662 0 742500 -409.58662 -409.58662 -0.0015339397 0.0031262959 0.031572576 -0.039300691 -409.58662 0 742600 -409.58662 -409.58662 -2.3945356e-07 7.7205316e-07 -1.0771979e-06 -4.1321595e-07 -409.58662 0 742648 -409.58662 -409.58662 -3.8443912e-07 -6.5556862e-07 -3.0620383e-06 2.5642895e-06 -409.58662 0 Loop time of 0.76612 on 1 procs for 863 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 = -409.585535862 -409.586615458 -409.586615458 Force two-norm initial, final = 0.439343 3.48297e-09 Force max component initial, final = 0.417222 2.62663e-09 Final line search alpha, max atom move = 1 2.62663e-09 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66152 | 0.66152 | 0.66152 | 0.0 | 86.35 Neigh | 0.015588 | 0.015588 | 0.015588 | 0.0 | 2.03 Comm | 0.021522 | 0.021522 | 0.021522 | 0.0 | 2.81 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.03 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.10 Other | | 0.06652 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3604 ave 3604 max 3604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 742648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742648 -409.63322 -409.63322 -205.7663 77.454233 -35.604339 -659.14881 -409.63322 0 742700 -409.63511 -409.63511 -1.2069782 8.5524858 2.5321951 -14.705616 -409.63511 0 742800 -409.63516 -409.63516 0.1761358 -0.044434878 0.15109502 0.42174725 -409.63516 0 742900 -409.63516 -409.63516 -0.54625059 -0.27483165 -0.58401701 -0.77990311 -409.63516 0 743000 -409.63516 -409.63516 -0.17534497 -0.33542674 0.66707732 -0.85768549 -409.63516 0 743100 -409.63516 -409.63516 -0.18014656 -0.11625849 -0.26106121 -0.16311998 -409.63516 0 743200 -409.63516 -409.63516 -0.00029271453 -0.00044588316 -0.0002303237 -0.00020193673 -409.63516 0 743300 -409.63516 -409.63516 -5.7946054e-06 -7.403685e-06 -4.8134621e-06 -5.1666692e-06 -409.63516 0 743372 -409.63516 -409.63516 -5.9948795e-08 -4.4244384e-07 -2.9565484e-07 5.582523e-07 -409.63516 0 Loop time of 0.651969 on 1 procs for 724 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.6332238 -409.635156028 -409.635156028 Force two-norm initial, final = 0.595412 6.68485e-10 Force max component initial, final = 0.565406 4.78886e-10 Final line search alpha, max atom move = 1 4.78886e-10 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53929 | 0.53929 | 0.53929 | 0.0 | 82.72 Neigh | 0.023048 | 0.023048 | 0.023048 | 0.0 | 3.54 Comm | 0.01866 | 0.01866 | 0.01866 | 0.0 | 2.86 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.10 Other | | 0.07016 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 743372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743372 -409.69223 -409.69223 -248.95465 118.34415 -30.681468 -834.52662 -409.69223 0 743400 -409.6951 -409.6951 109.59918 128.97384 12.066376 187.75732 -409.6951 0 743500 -409.69528 -409.69528 1.5993744 6.3483008 8.1225884 -9.6727659 -409.69528 0 743600 -409.69528 -409.69528 3.1125403 1.2666664 5.5509088 2.5200457 -409.69528 0 743700 -409.69528 -409.69528 -0.47640092 0.1343175 0.63505641 -2.1985767 -409.69528 0 743800 -409.69528 -409.69528 1.103596 1.119221 1.0166236 1.1749435 -409.69528 0 743900 -409.69528 -409.69528 -0.0033739966 -0.00017491116 -0.012359448 0.0024123694 -409.69528 0 744000 -409.69528 -409.69528 1.0357267e-05 6.7026928e-05 8.5324911e-05 -0.00012128004 -409.69528 0 744100 -409.69528 -409.69528 -2.5225632e-08 2.3295065e-07 1.4055541e-06 -1.7141816e-06 -409.69528 0 744200 -409.69528 -409.69528 1.4603164e-08 1.4026065e-08 5.61546e-08 -2.6371173e-08 -409.69528 0 744219 -409.69528 -409.69528 -3.4409699e-09 -1.8522596e-10 -3.2295858e-09 -6.9080979e-09 -409.69528 0 Loop time of 1.07656 on 1 procs for 847 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 = -409.69223196 -409.695283924 -409.695283924 Force two-norm initial, final = 0.753711 8.74221e-12 Force max component initial, final = 0.715694 5.925e-12 Final line search alpha, max atom move = 1 5.925e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89519 | 0.89519 | 0.89519 | 0.0 | 83.15 Neigh | 0.059651 | 0.059651 | 0.059651 | 0.0 | 5.54 Comm | 0.048221 | 0.048221 | 0.048221 | 0.0 | 4.48 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00079131 | 0.00079131 | 0.00079131 | 0.0 | 0.07 Other | | 0.07253 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 90 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 : 744219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744219 -409.76307 -409.76307 -303.36112 123.15113 -31.073322 -1002.1612 -409.76307 0 744300 -409.76741 -409.76741 16.784817 20.199382 8.7939502 21.361118 -409.76741 0 744400 -409.76749 -409.76749 -1.2075812 -0.40702408 -2.4387467 -0.77697278 -409.76749 0 744500 -409.76749 -409.76749 -0.21389294 -0.011039879 -0.88630501 0.25566608 -409.76749 0 744600 -409.76749 -409.76749 -0.0018878838 0.18293948 -0.02086991 -0.16773322 -409.76749 0 744700 -409.76749 -409.76749 0.0013846986 0.0011630627 0.00099874297 0.0019922902 -409.76749 0 744800 -409.76749 -409.76749 -6.4775893e-06 -7.6486051e-06 -9.587642e-06 -2.1965209e-06 -409.76749 0 744900 -409.76749 -409.76749 -1.4826181e-08 8.1499593e-08 -1.88155e-07 6.2176867e-08 -409.76749 0 744940 -409.76749 -409.76749 -2.6969501e-08 -1.7609287e-08 -2.418666e-08 -3.9112557e-08 -409.76749 0 Loop time of 1.28883 on 1 procs for 721 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 = -409.763071 -409.767489057 -409.767489057 Force two-norm initial, final = 0.90214 4.25129e-11 Force max component initial, final = 0.859241 3.35388e-11 Final line search alpha, max atom move = 1 3.35388e-11 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0488 | 1.0488 | 1.0488 | 0.0 | 81.38 Neigh | 0.080213 | 0.080213 | 0.080213 | 0.0 | 6.22 Comm | 0.05272 | 0.05272 | 0.05272 | 0.0 | 4.09 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.06 Other | | 0.1061 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 744940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744940 -409.8463 -409.8463 -362.23809 94.474462 -36.485284 -1144.7034 -409.8463 0 745000 -409.85205 -409.85205 43.449496 88.020905 -40.73223 83.059812 -409.85205 0 745100 -409.85218 -409.85218 0.48408584 -2.7338224 2.492631 1.6934489 -409.85218 0 745200 -409.85219 -409.85219 -3.0269361 -1.5466695 -1.7290485 -5.8050901 -409.85219 0 745300 -409.85219 -409.85219 0.047011458 -0.19284894 -0.23360326 0.56748658 -409.85219 0 745400 -409.85219 -409.85219 8.0711095e-05 0.00025780766 0.0002616354 -0.00027730978 -409.85219 0 745500 -409.85219 -409.85219 -1.2906089e-07 -6.1773137e-06 -3.8400003e-06 9.6301314e-06 -409.85219 0 745600 -409.85219 -409.85219 1.2608999e-08 5.5164203e-09 3.8941422e-08 -6.6308461e-09 -409.85219 0 745625 -409.85219 -409.85219 -1.3435981e-08 -6.3879497e-09 -1.392446e-08 -1.9995534e-08 -409.85219 0 Loop time of 0.704527 on 1 procs for 685 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 = -409.846301052 -409.852186417 -409.852186417 Force two-norm initial, final = 1.02722 2.40274e-11 Force max component initial, final = 0.981154 1.71411e-11 Final line search alpha, max atom move = 1 1.71411e-11 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54877 | 0.54877 | 0.54877 | 0.0 | 77.89 Neigh | 0.055912 | 0.055912 | 0.055912 | 0.0 | 7.94 Comm | 0.018378 | 0.018378 | 0.018378 | 0.0 | 2.61 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 0.09 Other | | 0.08072 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 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 : 745625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745625 -409.94175 -409.94175 -406.78035 60.989051 -36.679142 -1244.651 -409.94175 0 745700 -409.94882 -409.94882 15.003093 16.20384 12.528422 16.277015 -409.94882 0 745800 -409.94893 -409.94893 1.7131315 1.7520761 1.8497872 1.5375313 -409.94893 0 745900 -409.94893 -409.94893 0.8197792 0.093341141 0.59303284 1.7729636 -409.94893 0 746000 -409.94893 -409.94893 0.17313389 2.0450914 -0.94135827 -0.58433148 -409.94893 0 746100 -409.94893 -409.94893 0.039208797 0.020808191 0.058366646 0.038451553 -409.94893 0 746200 -409.94893 -409.94893 1.7258809e-06 -1.2623314e-06 -7.8166785e-06 1.4256652e-05 -409.94893 0 746300 -409.94893 -409.94893 2.6360244e-06 2.928876e-06 2.7891938e-06 2.1900034e-06 -409.94893 0 746400 -409.94893 -409.94893 2.4697905e-08 2.8932878e-08 1.5974003e-08 2.9186834e-08 -409.94893 0 746404 -409.94893 -409.94893 1.5594234e-08 -3.1770963e-08 3.1836432e-08 4.6717234e-08 -409.94893 0 Loop time of 0.639743 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 = -409.941750544 -409.948928139 -409.948928139 Force two-norm initial, final = 1.11639 5.58203e-11 Force max component initial, final = 1.06644 4.00344e-11 Final line search alpha, max atom move = 1 4.00344e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52508 | 0.52508 | 0.52508 | 0.0 | 82.08 Neigh | 0.034907 | 0.034907 | 0.034907 | 0.0 | 5.46 Comm | 0.020536 | 0.020536 | 0.020536 | 0.0 | 3.21 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.03 Modify | 0.00072455 | 0.00072455 | 0.00072455 | 0.0 | 0.11 Other | | 0.05833 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 746404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746404 -410.04749 -410.04749 -422.34381 39.687778 -18.455216 -1288.264 -410.04749 0 746500 -410.05546 -410.05546 9.5921869 30.524458 -31.274557 29.52666 -410.05546 0 746600 -410.05547 -410.05547 3.1215376 5.6522029 1.751778 1.9606319 -410.05547 0 746700 -410.05547 -410.05547 -0.19198012 -0.084527789 -0.92428195 0.4328694 -410.05547 0 746800 -410.05547 -410.05547 -0.084249478 -0.083411034 -0.081101873 -0.088235526 -410.05547 0 746833 -410.05547 -410.05547 0.001073301 0.00090763477 -0.0085812086 0.010893477 -410.05547 0 Loop time of 0.478004 on 1 procs for 429 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 = -410.047489956 -410.055472875 -410.055472875 Force two-norm initial, final = 1.15703 1.19965e-05 Force max component initial, final = 1.10338 9.33183e-06 Final line search alpha, max atom move = 1 9.33183e-06 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40443 | 0.40443 | 0.40443 | 0.0 | 84.61 Neigh | 0.029289 | 0.029289 | 0.029289 | 0.0 | 6.13 Comm | 0.01198 | 0.01198 | 0.01198 | 0.0 | 2.51 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.08 Other | | 0.03181 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 746833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746833 -410.15915 -410.15915 -406.49881 25.246416 22.497182 -1267.24 -410.15915 0 746900 -410.16706 -410.16706 -20.113087 -40.630364 7.86914 -27.578038 -410.16706 0 747000 -410.16721 -410.16721 -1.9683965 -6.9217862 5.8276392 -4.8110423 -410.16721 0 747100 -410.16721 -410.16721 0.020833422 -1.7240419 -0.33016353 2.1167057 -410.16721 0 747200 -410.16721 -410.16721 0.04550954 0.063761819 -0.030086279 0.10285308 -410.16721 0 747300 -410.16721 -410.16721 0.00018907715 -0.00027883949 0.00088499701 -3.8926071e-05 -410.16721 0 747384 -410.16721 -410.16721 0.00013165769 0.00012576747 0.00016001032 0.00010919528 -410.16721 0 Loop time of 0.463524 on 1 procs for 551 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.159148745 -410.167214737 -410.167214737 Force two-norm initial, final = 1.14108 2.00084e-07 Force max component initial, final = 1.08496 1.36944e-07 Final line search alpha, max atom move = 1 1.36944e-07 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37557 | 0.37557 | 0.37557 | 0.0 | 81.02 Neigh | 0.030277 | 0.030277 | 0.030277 | 0.0 | 6.53 Comm | 0.015356 | 0.015356 | 0.015356 | 0.0 | 3.31 Output | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.02 Modify | 0.00055146 | 0.00055146 | 0.00055146 | 0.0 | 0.12 Other | | 0.04167 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 747384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747384 -410.27007 -410.27007 -365.75639 0.250129 80.462717 -1177.982 -410.27007 0 747400 -410.27652 -410.27652 -11.572802 -22.094918 -17.411158 4.7876706 -410.27652 0 747500 -410.27737 -410.27737 21.23898 38.133012 6.5038322 19.080095 -410.27737 0 747600 -410.2774 -410.2774 0.86168041 2.3615592 0.67413315 -0.45065112 -410.2774 0 747700 -410.2774 -410.2774 -0.27724872 0.018874163 -0.84745807 -0.0031622553 -410.2774 0 747800 -410.2774 -410.2774 0.006035451 0.10463564 0.042477925 -0.12900721 -410.2774 0 747900 -410.2774 -410.2774 0.00024553115 -0.0044035354 0.0031498916 0.0019902373 -410.2774 0 748000 -410.2774 -410.2774 2.1052393e-06 -7.608757e-06 -5.5602385e-06 1.9484713e-05 -410.2774 0 748100 -410.2774 -410.2774 4.9392766e-08 8.7243686e-08 5.9316205e-08 1.6184065e-09 -410.2774 0 748113 -410.2774 -410.2774 2.6279007e-07 -1.9116542e-06 -2.249552e-06 4.9495764e-06 -410.2774 0 Loop time of 0.695645 on 1 procs for 729 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 = -410.270073007 -410.277400138 -410.277400138 Force two-norm initial, final = 1.06603 4.95388e-09 Force max component initial, final = 1.00818 4.23716e-09 Final line search alpha, max atom move = 1 4.23716e-09 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58314 | 0.58314 | 0.58314 | 0.0 | 83.83 Neigh | 0.02053 | 0.02053 | 0.02053 | 0.0 | 2.95 Comm | 0.018086 | 0.018086 | 0.018086 | 0.0 | 2.60 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.09 Other | | 0.07311 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 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 : 748113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748113 -410.37218 -410.37218 -308.05595 -46.701578 146.152 -1023.6183 -410.37218 0 748200 -410.37795 -410.37795 1.2618776 -32.122723 -35.644215 71.55257 -410.37795 0 748300 -410.37802 -410.37802 -3.7841158 -9.1969143 -1.0923237 -1.0631095 -410.37802 0 748400 -410.37802 -410.37802 0.61434758 0.76576181 0.78433331 0.29294763 -410.37802 0 748500 -410.37802 -410.37802 -0.26928881 -0.2349815 -0.2297499 -0.34313503 -410.37802 0 748550 -410.37802 -410.37802 -0.093085792 -0.10063433 -0.074278809 -0.10434424 -410.37802 0 Loop time of 0.412597 on 1 procs for 437 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.372176467 -410.378021331 -410.378021331 Force two-norm initial, final = 0.936923 0.000157633 Force max component initial, final = 0.875803 8.92989e-05 Final line search alpha, max atom move = 1 8.92989e-05 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3194 | 0.3194 | 0.3194 | 0.0 | 77.41 Neigh | 0.041056 | 0.041056 | 0.041056 | 0.0 | 9.95 Comm | 0.013509 | 0.013509 | 0.013509 | 0.0 | 3.27 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.10 Other | | 0.03814 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 748550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748550 -410.45723 -410.45723 -238.88935 -114.82809 211.09854 -812.9385 -410.45723 0 748600 -410.46102 -410.46102 -0.060631313 -41.150942 49.747841 -8.7787924 -410.46102 0 748700 -410.46113 -410.46113 -0.74103606 -1.7790623 -0.29816697 -0.14587895 -410.46113 0 748800 -410.46114 -410.46114 0.024334507 0.2466005 -0.2053319 0.031734917 -410.46114 0 748900 -410.46114 -410.46114 -0.024771 -0.017698344 -0.0205795 -0.036035157 -410.46114 0 749000 -410.46114 -410.46114 -1.5181808e-06 -5.8517314e-05 -1.7377875e-05 7.1340647e-05 -410.46114 0 749100 -410.46114 -410.46114 -3.2002123e-08 -1.2854495e-06 -1.491324e-07 1.3385756e-06 -410.46114 0 749200 -410.46114 -410.46114 1.1403617e-08 1.6814277e-08 2.788791e-08 -1.0491336e-08 -410.46114 0 749224 -410.46114 -410.46114 7.8690936e-09 2.965627e-09 1.2602117e-08 8.0395364e-09 -410.46114 0 Loop time of 0.570373 on 1 procs for 674 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 = -410.457232744 -410.461135952 -410.461135952 Force two-norm initial, final = 0.767499 1.53009e-11 Force max component initial, final = 0.695376 1.07757e-11 Final line search alpha, max atom move = 1 1.07757e-11 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47676 | 0.47676 | 0.47676 | 0.0 | 83.59 Neigh | 0.025898 | 0.025898 | 0.025898 | 0.0 | 4.54 Comm | 0.017341 | 0.017341 | 0.017341 | 0.0 | 3.04 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.11 Other | | 0.04962 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 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 : 749224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749224 -410.51846 -410.51846 -161.62523 -194.15879 269.20768 -559.92458 -410.51846 0 749300 -410.52042 -410.52042 -1.0879907 7.0501696 1.9854768 -12.299619 -410.52042 0 749400 -410.52044 -410.52044 0.55612421 0.25644229 1.5887925 -0.17686216 -410.52044 0 749500 -410.52044 -410.52044 0.33825247 0.28688637 1.2173242 -0.48945315 -410.52044 0 749600 -410.52044 -410.52044 0.0026565771 -0.017523668 -0.0025302086 0.028023608 -410.52044 0 749700 -410.52044 -410.52044 -0.0001379709 0.00030674167 -0.00019327754 -0.00052737683 -410.52044 0 749751 -410.52044 -410.52044 5.0758178e-05 1.1775519e-05 0.00021160942 -7.1110404e-05 -410.52044 0 Loop time of 0.955738 on 1 procs for 527 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 = -410.518456947 -410.520442251 -410.520442251 Force two-norm initial, final = 0.584993 3.73231e-07 Force max component initial, final = 0.478864 1.80908e-07 Final line search alpha, max atom move = 1 1.80908e-07 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75888 | 0.75888 | 0.75888 | 0.0 | 79.40 Neigh | 0.021544 | 0.021544 | 0.021544 | 0.0 | 2.25 Comm | 0.043217 | 0.043217 | 0.043217 | 0.0 | 4.52 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 0.06 Other | | 0.1314 | | | 13.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 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 : 749751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749751 -410.55218 -410.55218 -82.236673 -271.70154 315.35013 -290.35861 -410.55218 0 749800 -410.55278 -410.55278 13.1733 8.4475539 14.367566 16.704781 -410.55278 0 749900 -410.55281 -410.55281 -0.18370173 -0.257319 -0.26031538 -0.033470804 -410.55281 0 750000 -410.55281 -410.55281 -0.040902769 0.074517724 -0.11607106 -0.08115497 -410.55281 0 750100 -410.55281 -410.55281 -0.15906781 -0.11412922 -0.25225221 -0.110822 -410.55281 0 750200 -410.55281 -410.55281 0.00080260898 -0.00023380004 0.0014818235 0.0011598035 -410.55281 0 750300 -410.55281 -410.55281 1.2151955e-06 1.1934625e-06 1.089841e-06 1.3622829e-06 -410.55281 0 750400 -410.55281 -410.55281 4.5787732e-09 5.328864e-09 3.2071164e-10 8.0867439e-09 -410.55281 0 750410 -410.55281 -410.55281 1.2093209e-09 -8.0066329e-10 -5.8812417e-10 5.0167501e-09 -410.55281 0 Loop time of 0.930675 on 1 procs for 659 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 = -410.552177704 -410.552813686 -410.552813686 Force two-norm initial, final = 0.445184 6.18922e-12 Force max component initial, final = 0.269664 4.29035e-12 Final line search alpha, max atom move = 1 4.29035e-12 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78773 | 0.78773 | 0.78773 | 0.0 | 84.64 Neigh | 0.027297 | 0.027297 | 0.027297 | 0.0 | 2.93 Comm | 0.020856 | 0.020856 | 0.020856 | 0.0 | 2.24 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.02 Modify | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 0.08 Other | | 0.09382 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15579 ave 15579 max 15579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15579 Ave neighs/atom = 134.302 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 : 750410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750410 -410.55897 -410.55897 -10.144157 -335.13065 345.56229 -40.864112 -410.55897 0 750500 -410.55909 -410.55909 -1.5495345 -3.5661235 -3.0387934 1.9563134 -410.55909 0 750600 -410.55909 -410.55909 -0.56889254 0.057716714 0.69189503 -2.4562894 -410.55909 0 750700 -410.55909 -410.55909 1.0828997 0.66792556 0.87751909 1.7032544 -410.55909 0 750800 -410.5591 -410.5591 -0.0081657738 0.057948478 -0.034815469 -0.047630331 -410.5591 0 750900 -410.5591 -410.5591 0.0047270058 0.0050690538 0.019419117 -0.010307153 -410.5591 0 751000 -410.5591 -410.5591 0.00021582324 7.8594574e-05 0.00030501259 0.00026386254 -410.5591 0 751100 -410.5591 -410.5591 7.0272374e-06 4.5845743e-06 8.0762209e-06 8.420917e-06 -410.5591 0 751200 -410.5591 -410.5591 -8.4822152e-08 -5.3144076e-08 -1.739433e-07 -2.7379077e-08 -410.5591 0 751250 -410.5591 -410.5591 -9.1608386e-10 -2.2141042e-10 1.2380855e-09 -3.7649266e-09 -410.5591 0 Loop time of 1.00093 on 1 procs for 840 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 = -410.558974627 -410.559095037 -410.559095037 Force two-norm initial, final = 0.41393 8.13165e-12 Force max component initial, final = 0.295481 3.21934e-12 Final line search alpha, max atom move = 1 3.21934e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87263 | 0.87263 | 0.87263 | 0.0 | 87.18 Neigh | 0.02121 | 0.02121 | 0.02121 | 0.0 | 2.12 Comm | 0.021594 | 0.021594 | 0.021594 | 0.0 | 2.16 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.08 Other | | 0.08449 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 751250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751250 -410.54331 -410.54331 44.771511 -376.57485 355.86457 155.02481 -410.54331 0 751300 -410.54356 -410.54356 -2.189396 -1.7996822 -4.1006232 -0.66788257 -410.54356 0 751400 -410.54356 -410.54356 -1.527402 -1.1188333 -3.2606226 -0.20275 -410.54356 0 751500 -410.54356 -410.54356 -0.27869397 -0.89858511 -0.16530149 0.22780467 -410.54356 0 751600 -410.54356 -410.54356 -0.447263 -0.89912764 -0.16315484 -0.27950653 -410.54356 0 751700 -410.54356 -410.54356 0.0012383522 0.01694831 -0.0089700699 -0.0042631836 -410.54356 0 751800 -410.54356 -410.54356 -0.00027694047 -0.00056367036 -0.00021560584 -5.154521e-05 -410.54356 0 751900 -410.54356 -410.54356 3.9053715e-07 -0.000155932 0.00012383192 3.3271691e-05 -410.54356 0 752000 -410.54356 -410.54356 -6.9106974e-06 1.4780431e-05 -3.2097251e-05 -3.4152718e-06 -410.54356 0 752028 -410.54356 -410.54356 -8.8229222e-10 -4.5167963e-09 -2.3628353e-09 4.2327549e-09 -410.54356 0 Loop time of 0.985849 on 1 procs for 778 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 = -410.543314391 -410.543562629 -410.543562629 Force two-norm initial, final = 0.465336 1.82833e-11 Force max component initial, final = 0.321997 3.86356e-12 Final line search alpha, max atom move = 1 3.86356e-12 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82622 | 0.82622 | 0.82622 | 0.0 | 83.81 Neigh | 0.004288 | 0.004288 | 0.004288 | 0.0 | 0.43 Comm | 0.051111 | 0.051111 | 0.051111 | 0.0 | 5.18 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.08 Other | | 0.1033 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 752028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752028 -410.51184 -410.51184 80.81876 -388.69899 345.36786 285.78741 -410.51184 0 752100 -410.51244 -410.51244 2.5794276 5.3589142 1.3721848 1.0071838 -410.51244 0 752200 -410.51244 -410.51244 1.920117 1.9375954 -1.1411311 4.9638866 -410.51244 0 752300 -410.51244 -410.51244 1.872885 -0.61538193 1.5537422 4.6802947 -410.51244 0 752400 -410.51244 -410.51244 1.7804059 -0.14444767 3.711446 1.7742193 -410.51244 0 752500 -410.51244 -410.51244 0.010482046 -0.066639722 0.014251314 0.083834548 -410.51244 0 752600 -410.51244 -410.51244 0.0011797598 0.0027648429 0.0015614723 -0.00078703579 -410.51244 0 752700 -410.51244 -410.51244 8.8063753e-06 7.7017087e-06 7.8594304e-06 1.0857987e-05 -410.51244 0 752756 -410.51244 -410.51244 -1.6844654e-07 -2.1970582e-07 -1.5399341e-07 -1.3164039e-07 -410.51244 0 Loop time of 1.20809 on 1 procs for 728 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 = -410.511844292 -410.512444381 -410.512444381 Force two-norm initial, final = 0.516385 2.96805e-10 Force max component initial, final = 0.332374 1.87943e-10 Final line search alpha, max atom move = 1 1.87943e-10 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0681 | 1.0681 | 1.0681 | 0.0 | 88.41 Neigh | 0.013484 | 0.013484 | 0.013484 | 0.0 | 1.12 Comm | 0.021635 | 0.021635 | 0.021635 | 0.0 | 1.79 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.01 Modify | 0.00088739 | 0.00088739 | 0.00088739 | 0.0 | 0.07 Other | | 0.1038 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 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 : 752756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752756 -410.47164 -410.47164 105.20058 -361.99892 316.6537 360.94695 -410.47164 0 752800 -410.47249 -410.47249 -8.8342767 1.3814095 -18.310348 -9.5738913 -410.47249 0 752900 -410.4725 -410.4725 -1.7284918 -0.4598697 -1.1894753 -3.5361304 -410.4725 0 753000 -410.4725 -410.4725 -2.0363012 -3.2092918 -1.1782078 -1.721404 -410.4725 0 753100 -410.4725 -410.4725 -0.63383748 -1.0819273 -0.57711833 -0.24246677 -410.4725 0 753200 -410.4725 -410.4725 0.042380218 0.041234322 0.019954489 0.065951844 -410.4725 0 753300 -410.4725 -410.4725 -0.01146152 -0.01300012 -0.03491398 0.01352954 -410.4725 0 753400 -410.4725 -410.4725 -0.00016957983 -0.00013767921 -4.7343193e-05 -0.00032371708 -410.4725 0 753500 -410.4725 -410.4725 2.7084861e-08 -9.3665227e-08 -1.7182744e-07 3.4674725e-07 -410.4725 0 753600 -410.4725 -410.4725 -5.2413737e-08 -3.7848106e-08 -9.978024e-09 -1.0941508e-07 -410.4725 0 753661 -410.4725 -410.4725 3.4777682e-09 -2.5456228e-08 2.2568087e-08 1.3321445e-08 -410.4725 0 Loop time of 1.33455 on 1 procs for 905 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.4716371 -410.472504471 -410.472504471 Force two-norm initial, final = 0.528224 3.27836e-11 Force max component initial, final = 0.309561 2.1777e-11 Final line search alpha, max atom move = 1 2.1777e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1461 | 1.1461 | 1.1461 | 0.0 | 85.88 Neigh | 0.014963 | 0.014963 | 0.014963 | 0.0 | 1.12 Comm | 0.026879 | 0.026879 | 0.026879 | 0.0 | 2.01 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.0010834 | 0.0010834 | 0.0010834 | 0.0 | 0.08 Other | | 0.1454 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 753661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753661 -410.4291 -410.4291 129.4373 -281.30788 274.92399 394.69579 -410.4291 0 753700 -410.43001 -410.43001 1.85008 -4.9508748 -0.27243244 10.773547 -410.43001 0 753800 -410.43005 -410.43005 -0.14112547 0.57054506 -0.31735174 -0.67656973 -410.43005 0 753900 -410.43005 -410.43005 -0.18491604 -0.49962315 -0.44037654 0.38525155 -410.43005 0 754000 -410.43005 -410.43005 0.50592286 0.099671997 0.70120674 0.71688985 -410.43005 0 754100 -410.43005 -410.43005 9.8941079e-05 -5.6724935e-05 -0.00011963598 0.00047318415 -410.43005 0 754200 -410.43005 -410.43005 3.3701575e-07 -1.5667783e-06 -1.2854535e-07 2.7063709e-06 -410.43005 0 754300 -410.43005 -410.43005 9.9438294e-09 -3.2319925e-08 1.1851609e-08 5.0299804e-08 -410.43005 0 754311 -410.43005 -410.43005 -8.3168665e-09 7.2376521e-09 -1.4335007e-08 -1.7853245e-08 -410.43005 0 Loop time of 0.962744 on 1 procs for 650 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.429100183 -410.430046301 -410.430046301 Force two-norm initial, final = 0.493439 2.26727e-11 Force max component initial, final = 0.337546 1.52668e-11 Final line search alpha, max atom move = 1 1.52668e-11 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76419 | 0.76419 | 0.76419 | 0.0 | 79.38 Neigh | 0.022619 | 0.022619 | 0.022619 | 0.0 | 2.35 Comm | 0.052061 | 0.052061 | 0.052061 | 0.0 | 5.41 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.08 Other | | 0.123 | | | 12.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3618 ave 3618 max 3618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 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 : 754311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754311 -410.38934 -410.38934 156.57555 -149.75668 225.60885 393.87449 -410.38934 0 754400 -410.3902 -410.3902 -12.021571 -20.13031 -4.5729997 -11.361404 -410.3902 0 754500 -410.3902 -410.3902 -0.0029033953 -0.057774564 -0.685929 0.73499338 -410.3902 0 754600 -410.3902 -410.3902 0.00036759622 -0.00061323905 -0.0039421244 0.0056581521 -410.3902 0 754700 -410.3902 -410.3902 2.3121303e-06 -0.00021179606 -0.000191405 0.00041013745 -410.3902 0 754766 -410.3902 -410.3902 2.0520271e-08 6.7182963e-08 -3.3204161e-09 -2.3017342e-09 -410.3902 0 Loop time of 0.444396 on 1 procs for 455 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.389342794 -410.39019622 -410.39019622 Force two-norm initial, final = 0.426485 5.97771e-11 Force max component initial, final = 0.336875 5.74751e-11 Final line search alpha, max atom move = 1 5.74751e-11 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36657 | 0.36657 | 0.36657 | 0.0 | 82.49 Neigh | 0.018467 | 0.018467 | 0.018467 | 0.0 | 4.16 Comm | 0.014136 | 0.014136 | 0.014136 | 0.0 | 3.18 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.12 Other | | 0.04463 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 754766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754766 -410.35612 -410.35612 172.49735 -10.715244 171.17552 357.03178 -410.35612 0 754800 -410.35673 -410.35673 -63.435344 -90.163183 -29.411562 -70.731287 -410.35673 0 754900 -410.35675 -410.35675 1.8688683 -0.25625339 3.422632 2.4402265 -410.35675 0 755000 -410.35675 -410.35675 2.6289324 5.1330275 0.81482562 1.9389441 -410.35675 0 755100 -410.35675 -410.35675 1.205946 -0.044309543 2.1607676 1.5013798 -410.35675 0 755200 -410.35675 -410.35675 0.013165894 0.098546953 0.13608193 -0.1951312 -410.35675 0 755300 -410.35675 -410.35675 0.00031937487 0.00021520231 0.00018582492 0.00055709739 -410.35675 0 755400 -410.35675 -410.35675 1.2342964e-06 1.4323324e-06 1.1926792e-06 1.0778777e-06 -410.35675 0 755455 -410.35675 -410.35675 7.454445e-09 -3.414707e-07 -5.1601492e-07 8.7984895e-07 -410.35675 0 Loop time of 1.11407 on 1 procs for 689 steps with 116 atoms 56.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.35611599 -410.356753067 -410.356753067 Force two-norm initial, final = 0.354239 9.22595e-10 Force max component initial, final = 0.3054 7.52598e-10 Final line search alpha, max atom move = 1 7.52598e-10 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95216 | 0.95216 | 0.95216 | 0.0 | 85.47 Neigh | 0.018613 | 0.018613 | 0.018613 | 0.0 | 1.67 Comm | 0.035954 | 0.035954 | 0.035954 | 0.0 | 3.23 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00092101 | 0.00092101 | 0.00092101 | 0.0 | 0.08 Other | | 0.1063 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 755455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755455 -410.3322 -410.3322 154.76838 73.835923 110.86802 279.60121 -410.3322 0 755500 -410.33254 -410.33254 -2.4441421 -2.5397066 -18.418951 13.626231 -410.33254 0 755600 -410.33255 -410.33255 -0.26226875 -0.40097796 -0.20751966 -0.17830862 -410.33255 0 755700 -410.33255 -410.33255 -0.78827237 -1.8643669 0.28962069 -0.79007089 -410.33255 0 755800 -410.33255 -410.33255 -0.12904849 -0.031464225 -0.31517526 -0.040505975 -410.33255 0 755900 -410.33255 -410.33255 0.00075381898 0.0011889375 -0.0037572871 0.0048298065 -410.33255 0 756000 -410.33255 -410.33255 0.00027431496 0.00027568196 0.00029478872 0.00025247419 -410.33255 0 756100 -410.33255 -410.33255 1.0608741e-05 3.9777577e-06 -1.3456821e-05 4.1305287e-05 -410.33255 0 756200 -410.33255 -410.33255 -4.9491661e-08 -5.0485884e-08 -4.4499581e-08 -5.3489517e-08 -410.33255 0 756244 -410.33255 -410.33255 -2.5320671e-09 -4.7796781e-09 -8.4749661e-11 -2.7317735e-09 -410.33255 0 Loop time of 1.3202 on 1 procs for 789 steps with 116 atoms 52.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.332196264 -410.332548811 -410.332548811 Force two-norm initial, final = 0.27518 5.49703e-12 Force max component initial, final = 0.239198 4.08935e-12 Final line search alpha, max atom move = 1 4.08935e-12 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1452 | 1.1452 | 1.1452 | 0.0 | 86.74 Neigh | 0.015504 | 0.015504 | 0.015504 | 0.0 | 1.17 Comm | 0.058526 | 0.058526 | 0.058526 | 0.0 | 4.43 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00087237 | 0.00087237 | 0.00087237 | 0.0 | 0.07 Other | | 0.09996 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 756244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756244 -410.31957 -410.31957 92.564875 69.441252 43.516742 164.73663 -410.31957 0 756300 -410.31967 -410.31967 -5.4076537 -2.9323331 -6.8223296 -6.4682984 -410.31967 0 756400 -410.31967 -410.31967 -0.28482542 0.10142587 -0.79121359 -0.16468854 -410.31967 0 756500 -410.31967 -410.31967 -0.21778584 -0.83816567 0.017338493 0.16746967 -410.31967 0 756600 -410.31967 -410.31967 -0.015617221 0.15987131 0.17825199 -0.38497496 -410.31967 0 756700 -410.31967 -410.31967 -0.0031313674 -0.0076422437 0.0026095864 -0.0043614447 -410.31967 0 756800 -410.31967 -410.31967 -2.8537734e-05 -3.7654739e-05 -2.1595353e-05 -2.6363109e-05 -410.31967 0 756900 -410.31967 -410.31967 -3.6507922e-08 -2.6954192e-07 2.1022468e-07 -5.0206529e-08 -410.31967 0 756969 -410.31967 -410.31967 6.6374486e-11 -4.154357e-09 -2.7914831e-09 7.1449636e-09 -410.31967 0 Loop time of 0.580542 on 1 procs for 725 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.319568419 -410.319668649 -410.319668649 Force two-norm initial, final = 0.161566 9.51896e-12 Force max component initial, final = 0.140948 6.11324e-12 Final line search alpha, max atom move = 1 6.11324e-12 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49678 | 0.49678 | 0.49678 | 0.0 | 85.57 Neigh | 0.0084176 | 0.0084176 | 0.0084176 | 0.0 | 1.45 Comm | 0.017847 | 0.017847 | 0.017847 | 0.0 | 3.07 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.0006597 | 0.0006597 | 0.0006597 | 0.0 | 0.11 Other | | 0.0567 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 756969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756969 -410.31893 -410.31893 1.7040415 5.847941 -27.672102 26.936286 -410.31893 0 757000 -410.31895 -410.31895 1.4695469 2.771369 0.51057751 1.1266941 -410.31895 0 757100 -410.31895 -410.31895 -0.12750576 -0.47666393 0.14248992 -0.048343255 -410.31895 0 757200 -410.31895 -410.31895 -0.073484878 -0.082928969 -0.23538569 0.097860026 -410.31895 0 757300 -410.31895 -410.31895 -0.01418626 0.039557882 -0.034857081 -0.047259581 -410.31895 0 757400 -410.31895 -410.31895 -1.1309771e-05 -4.180545e-05 -2.679409e-05 3.4670227e-05 -410.31895 0 757500 -410.31895 -410.31895 7.3995741e-08 7.5692222e-08 1.6934808e-08 1.2936019e-07 -410.31895 0 757535 -410.31895 -410.31895 1.1695094e-08 7.0344895e-09 1.2930753e-08 1.512004e-08 -410.31895 0 Loop time of 0.674357 on 1 procs for 566 steps with 116 atoms 63.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.318932155 -410.318946303 -410.318946303 Force two-norm initial, final = 0.0375349 1.81976e-11 Force max component initial, final = 0.0236778 1.29373e-11 Final line search alpha, max atom move = 1 1.29373e-11 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54628 | 0.54628 | 0.54628 | 0.0 | 81.01 Neigh | 0.0014384 | 0.0014384 | 0.0014384 | 0.0 | 0.21 Comm | 0.012854 | 0.012854 | 0.012854 | 0.0 | 1.91 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.08 Other | | 0.1132 | | | 16.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 757535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757535 -410.32936 -410.32936 -83.378363 -39.867584 -95.387665 -114.87984 -410.32936 0 757600 -410.32951 -410.32951 -3.3964958 -0.50669005 -2.7230777 -6.9597198 -410.32951 0 757700 -410.32951 -410.32951 -0.24797019 -0.046661792 -1.5556134 0.85836461 -410.32951 0 757800 -410.32951 -410.32951 0.80686709 0.42512654 0.72538404 1.2700907 -410.32951 0 757900 -410.32951 -410.32951 0.0057621927 0.046420068 -0.078514031 0.049380541 -410.32951 0 758000 -410.32951 -410.32951 0.00027778197 0.00049690859 0.0005752887 -0.00023885139 -410.32951 0 758100 -410.32951 -410.32951 1.0496077e-06 -2.9920404e-06 -1.6856438e-07 6.3094279e-06 -410.32951 0 758200 -410.32951 -410.32951 1.6976182e-06 1.7336422e-06 1.3035816e-06 2.0556308e-06 -410.32951 0 758300 -410.32951 -410.32951 2.3642665e-09 8.9252679e-10 2.7342772e-10 5.9268449e-09 -410.32951 0 758389 -410.32951 -410.32951 2.4689175e-09 -1.4690242e-09 -1.8423019e-09 1.0718079e-08 -410.32951 0 Loop time of 0.761324 on 1 procs for 854 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 = -410.329363046 -410.329510083 -410.329510083 Force two-norm initial, final = 0.142813 1.03287e-11 Force max component initial, final = 0.0982976 9.17072e-12 Final line search alpha, max atom move = 1 9.17072e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65775 | 0.65775 | 0.65775 | 0.0 | 86.40 Neigh | 0.0076563 | 0.0076563 | 0.0076563 | 0.0 | 1.01 Comm | 0.019836 | 0.019836 | 0.019836 | 0.0 | 2.61 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.10 Other | | 0.07517 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3605 ave 3605 max 3605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 758389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758389 -410.34905 -410.34905 -138.67103 -12.31164 -155.5241 -248.17737 -410.34905 0 758400 -410.34943 -410.34943 -9.4586212 -23.123593 -4.2915636 -0.96070731 -410.34943 0 758500 -410.34948 -410.34948 -2.5149174 -0.014658678 -4.9715336 -2.5585599 -410.34948 0 758600 -410.34949 -410.34949 -2.4128096 -3.6577551 -1.7768738 -1.8037998 -410.34949 0 758700 -410.34949 -410.34949 -1.6041799 -1.0510161 -2.478958 -1.2825656 -410.34949 0 758800 -410.34949 -410.34949 -2.3076409 -1.6606616 -2.3334315 -2.9288297 -410.34949 0 758900 -410.34949 -410.34949 0.00093793434 -0.010720478 0.03297729 -0.019443009 -410.34949 0 759000 -410.34949 -410.34949 -0.0010323368 -0.0035133696 0.003025724 -0.0026093648 -410.34949 0 759100 -410.34949 -410.34949 -1.7262234e-05 -1.5247679e-05 -1.9069431e-05 -1.7469591e-05 -410.34949 0 759192 -410.34949 -410.34949 -3.6734297e-08 -4.9087625e-08 -3.5930262e-08 -2.5185005e-08 -410.34949 0 Loop time of 0.756102 on 1 procs for 803 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 = -410.349053844 -410.349489574 -410.349489574 Force two-norm initial, final = 0.265449 6.52626e-11 Force max component initial, final = 0.212341 4.1994e-11 Final line search alpha, max atom move = 1 4.1994e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63043 | 0.63043 | 0.63043 | 0.0 | 83.38 Neigh | 0.016031 | 0.016031 | 0.016031 | 0.0 | 2.12 Comm | 0.03219 | 0.03219 | 0.03219 | 0.0 | 4.26 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.02 Modify | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 0.10 Other | | 0.07657 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 759192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759192 -410.37618 -410.37618 -166.86222 75.977551 -209.88248 -366.68173 -410.37618 0 759200 -410.37674 -410.37674 5.208618 43.144675 -31.103759 3.5849379 -410.37674 0 759300 -410.37696 -410.37696 -0.97547401 -2.6654646 -18.350163 18.089205 -410.37696 0 759400 -410.37697 -410.37697 -1.9185014 1.8033617 -2.3085726 -5.2502934 -410.37697 0 759500 -410.37697 -410.37697 -0.2199353 -0.55507772 0.19157322 -0.29630141 -410.37697 0 759600 -410.37697 -410.37697 0.020439492 0.014740282 0.12984399 -0.083265798 -410.37697 0 759700 -410.37697 -410.37697 0.0015402003 0.0023568005 0.0017631222 0.00050067807 -410.37697 0 759800 -410.37697 -410.37697 1.3415708e-05 0.00010049421 2.5755801e-06 -6.2822669e-05 -410.37697 0 759900 -410.37697 -410.37697 2.7697749e-07 -4.6178259e-06 -8.6772688e-06 1.4126027e-05 -410.37697 0 760000 -410.37697 -410.37697 -1.6277384e-08 -3.7198787e-08 -4.4329452e-09 -7.2004199e-09 -410.37697 0 760004 -410.37697 -410.37697 -4.2673878e-09 3.418891e-09 -1.2015545e-09 -1.50195e-08 -410.37697 0 Loop time of 1.41161 on 1 procs for 812 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 = -410.376176017 -410.376970543 -410.376970543 Force two-norm initial, final = 0.383685 1.84161e-11 Force max component initial, final = 0.313698 1.28497e-11 Final line search alpha, max atom move = 1 1.28497e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2013 | 1.2013 | 1.2013 | 0.0 | 85.10 Neigh | 0.073459 | 0.073459 | 0.073459 | 0.0 | 5.20 Comm | 0.053833 | 0.053833 | 0.053833 | 0.0 | 3.81 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00080562 | 0.00080562 | 0.00080562 | 0.0 | 0.06 Other | | 0.08204 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 760004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760004 -410.40868 -410.40868 -178.93283 178.16295 -260.70114 -454.26031 -410.40868 0 760100 -410.40978 -410.40978 8.0395034 7.7961599 25.40259 -9.0802393 -410.40978 0 760200 -410.40979 -410.40979 -1.3172026 -3.0147732 -3.4460608 2.5092262 -410.40979 0 760300 -410.40979 -410.40979 -0.74887972 1.4254039 -1.4996529 -2.1723901 -410.40979 0 760400 -410.40979 -410.40979 -0.17692312 -0.71504615 0.43495139 -0.25067461 -410.40979 0 760500 -410.40979 -410.40979 -0.0069440813 -0.029927993 0.0066289742 0.0024667754 -410.40979 0 760546 -410.40979 -410.40979 0.00014116986 0.00030235177 0.00036204568 -0.00024088787 -410.40979 0 Loop time of 0.607646 on 1 procs for 542 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 = -410.408677225 -410.409791205 -410.409791205 Force two-norm initial, final = 0.48958 7.59207e-07 Force max component initial, final = 0.388569 3.09673e-07 Final line search alpha, max atom move = 1 3.09673e-07 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47815 | 0.47815 | 0.47815 | 0.0 | 78.69 Neigh | 0.05503 | 0.05503 | 0.05503 | 0.0 | 9.06 Comm | 0.028748 | 0.028748 | 0.028748 | 0.0 | 4.73 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.09 Other | | 0.04505 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 760546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760546 -410.44324 -410.44324 -175.86139 260.44994 -306.49295 -481.54115 -410.44324 0 760600 -410.44442 -410.44442 17.64956 20.769281 13.272085 18.907314 -410.44442 0 760700 -410.44445 -410.44445 0.41052557 -4.5787783 1.584565 4.2257901 -410.44445 0 760800 -410.44445 -410.44445 -0.60494712 0.10324798 0.97549087 -2.8935802 -410.44445 0 760900 -410.44445 -410.44445 0.055760247 0.080324152 0.071603022 0.015353566 -410.44445 0 761000 -410.44445 -410.44445 0.0003300199 0.00080586554 -5.2232719e-05 0.00023642687 -410.44445 0 761100 -410.44445 -410.44445 1.4668949e-05 0.00023803182 -0.00054142745 0.00034740247 -410.44445 0 761200 -410.44445 -410.44445 -3.1127353e-07 -3.267161e-07 -3.0085663e-07 -3.0624787e-07 -410.44445 0 761300 -410.44445 -410.44445 -5.3527781e-09 -4.4205238e-09 -4.8179215e-09 -6.8198891e-09 -410.44445 0 761318 -410.44445 -410.44445 1.221727e-09 6.1908236e-09 7.2191937e-09 -9.7448364e-09 -410.44445 0 Loop time of 1.06516 on 1 procs for 772 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 = -410.443235962 -410.444451704 -410.444451704 Force two-norm initial, final = 0.551387 1.22537e-11 Force max component initial, final = 0.411842 8.33527e-12 Final line search alpha, max atom move = 1 8.33527e-12 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91572 | 0.91572 | 0.91572 | 0.0 | 85.97 Neigh | 0.051545 | 0.051545 | 0.051545 | 0.0 | 4.84 Comm | 0.019065 | 0.019065 | 0.019065 | 0.0 | 1.79 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.07 Other | | 0.07792 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3596 ave 3596 max 3596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 761318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761318 -410.47437 -410.47437 -148.09922 317.94383 -342.01446 -420.22704 -410.47437 0 761400 -410.47531 -410.47531 -43.452541 -24.810816 -20.453774 -85.093032 -410.47531 0 761500 -410.47533 -410.47533 -0.5996603 -1.6568497 1.696768 -1.8388992 -410.47533 0 761600 -410.47533 -410.47533 0.79043112 1.6020411 0.27905254 0.49019968 -410.47533 0 761700 -410.47533 -410.47533 -0.0056290815 0.00021039505 -0.062015174 0.044917534 -410.47533 0 761800 -410.47533 -410.47533 7.4702876e-08 0.0095581056 -0.0061419448 -0.0034159367 -410.47533 0 761820 -410.47533 -410.47533 -0.0021373906 -0.0021272627 -0.00017430924 -0.0041105998 -410.47533 0 Loop time of 0.457754 on 1 procs for 502 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 = -410.474371586 -410.475329705 -410.475329705 Force two-norm initial, final = 0.548286 4.16665e-06 Force max component initial, final = 0.359347 3.51546e-06 Final line search alpha, max atom move = 1 3.51546e-06 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36479 | 0.36479 | 0.36479 | 0.0 | 79.69 Neigh | 0.034975 | 0.034975 | 0.034975 | 0.0 | 7.64 Comm | 0.014955 | 0.014955 | 0.014955 | 0.0 | 3.27 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.11 Other | | 0.04244 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 761820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761820 -410.49465 -410.49465 -87.585593 356.29013 -361.08224 -257.96466 -410.49465 0 761900 -410.4951 -410.4951 0.61634232 0.21103934 -1.0732582 2.7112458 -410.4951 0 762000 -410.4951 -410.4951 1.0842813 1.7830373 0.31574804 1.1540587 -410.4951 0 762100 -410.4951 -410.4951 -0.074263764 0.35080167 -0.43898941 -0.13460355 -410.4951 0 762200 -410.4951 -410.4951 -0.16581895 -0.25847186 -0.33027949 0.091294509 -410.4951 0 762300 -410.4951 -410.4951 -0.02103394 -0.01967918 -0.021571559 -0.021851081 -410.4951 0 762399 -410.4951 -410.4951 0.0011132872 0.0015070717 0.0011716572 0.00066113283 -410.4951 0 Loop time of 0.886672 on 1 procs for 579 steps with 116 atoms 54.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.494649632 -410.495099135 -410.495099135 Force two-norm initial, final = 0.491592 1.73719e-06 Force max component initial, final = 0.308731 1.28804e-06 Final line search alpha, max atom move = 1 1.28804e-06 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76881 | 0.76881 | 0.76881 | 0.0 | 86.71 Neigh | 0.0095413 | 0.0095413 | 0.0095413 | 0.0 | 1.08 Comm | 0.015419 | 0.015419 | 0.015419 | 0.0 | 1.74 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.07 Other | | 0.09218 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 762399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762399 -410.49616 -410.49616 2.622158 369.25066 -359.03146 -2.3527224 -410.49616 0 762400 -410.49626 -410.49626 -6.9584924 4.2283234 -17.744327 -7.3594733 -410.49626 0 762500 -410.4963 -410.4963 1.2698526 1.1372789 7.6870873 -5.0148083 -410.4963 0 762600 -410.4963 -410.4963 -0.73193571 0.51782472 -0.55273647 -2.1608954 -410.4963 0 762700 -410.4963 -410.4963 -0.15500622 -0.27772287 0.069677285 -0.25697307 -410.4963 0 762800 -410.4963 -410.4963 0.0062238698 -0.011535661 0.016681673 0.013525597 -410.4963 0 762900 -410.4963 -410.4963 1.2742211e-06 -6.0352718e-06 -1.1472594e-05 2.1330529e-05 -410.4963 0 762937 -410.4963 -410.4963 -2.8239859e-06 -4.2275881e-06 -1.1788972e-06 -3.0654725e-06 -410.4963 0 Loop time of 0.979583 on 1 procs for 538 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 = -410.496164986 -410.496300848 -410.496300848 Force two-norm initial, final = 0.440918 5.5358e-09 Force max component initial, final = 0.315692 3.61326e-09 Final line search alpha, max atom move = 1 3.61326e-09 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84894 | 0.84894 | 0.84894 | 0.0 | 86.66 Neigh | 0.0021386 | 0.0021386 | 0.0021386 | 0.0 | 0.22 Comm | 0.015203 | 0.015203 | 0.015203 | 0.0 | 1.55 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 0.07 Other | | 0.1126 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 762937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762937 -410.47295 -410.47295 112.33385 350.03969 -333.87146 320.83331 -410.47295 0 763000 -410.47355 -410.47355 -9.2612691 -15.600042 -4.2290765 -7.9546892 -410.47355 0 763100 -410.47356 -410.47356 -3.7881685 -2.570467 -6.2223926 -2.571646 -410.47356 0 763200 -410.47356 -410.47356 -2.3237385 -3.8933215 -2.8631645 -0.21472944 -410.47356 0 763300 -410.47356 -410.47356 0.32289246 0.82716262 -0.27431173 0.4158265 -410.47356 0 763400 -410.47356 -410.47356 0.050183461 0.29021146 -0.080731761 -0.058929316 -410.47356 0 763500 -410.47356 -410.47356 0.042707838 -0.029422642 0.038443443 0.11910271 -410.47356 0 763600 -410.47356 -410.47356 0.025788343 0.025003904 0.057903433 -0.0055423088 -410.47356 0 763700 -410.47356 -410.47356 -3.7574554e-05 -0.013008715 0.010190826 0.0027051656 -410.47356 0 763800 -410.47356 -410.47356 4.9504584e-06 4.848901e-05 -3.2998714e-05 -6.3892113e-07 -410.47356 0 763891 -410.47356 -410.47356 3.691496e-09 7.5084934e-08 2.612418e-08 -9.0134625e-08 -410.47356 0 Loop time of 1.629 on 1 procs for 954 steps with 116 atoms 53.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.472950724 -410.473564641 -410.473564641 Force two-norm initial, final = 0.503963 1.64244e-10 Force max component initial, final = 0.299268 7.70546e-11 Final line search alpha, max atom move = 1 7.70546e-11 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4307 | 1.4307 | 1.4307 | 0.0 | 87.83 Neigh | 0.01102 | 0.01102 | 0.01102 | 0.0 | 0.68 Comm | 0.027115 | 0.027115 | 0.027115 | 0.0 | 1.66 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.0011406 | 0.0011406 | 0.0011406 | 0.0 | 0.07 Other | | 0.1588 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 763891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763891 -410.42336 -410.42336 224.50788 297.75936 -288.11716 663.88144 -410.42336 0 763900 -410.42502 -410.42502 -205.26613 -128.29679 -440.37671 -47.124889 -410.42502 0 764000 -410.42553 -410.42553 -21.554294 -28.219912 -19.45098 -16.991989 -410.42553 0 764100 -410.42553 -410.42553 1.6243097 0.37545267 1.4658845 3.031592 -410.42553 0 764200 -410.42554 -410.42554 1.8575932 1.9410605 2.3214209 1.3102981 -410.42554 0 764300 -410.42554 -410.42554 -0.59446454 -0.61091031 -0.55766823 -0.61481507 -410.42554 0 764356 -410.42554 -410.42554 -0.013155395 -0.010521162 -0.012568974 -0.01637605 -410.42554 0 Loop time of 0.624399 on 1 procs for 465 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.423355466 -410.425536508 -410.425536508 Force two-norm initial, final = 0.69276 3.85658e-05 Force max component initial, final = 0.56764 1.39997e-05 Final line search alpha, max atom move = 1 1.39997e-05 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52489 | 0.52489 | 0.52489 | 0.0 | 84.06 Neigh | 0.043064 | 0.043064 | 0.043064 | 0.0 | 6.90 Comm | 0.015149 | 0.015149 | 0.015149 | 0.0 | 2.43 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.08 Other | | 0.04069 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 98 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 764356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764356 -410.35073 -410.35073 317.05397 217.45933 -228.2513 961.95387 -410.35073 0 764400 -410.3549 -410.3549 -18.706753 -26.258113 12.466106 -42.328253 -410.3549 0 764500 -410.35513 -410.35513 0.22202193 -1.8592138 0.42290162 2.1023779 -410.35513 0 764600 -410.35514 -410.35514 0.94986489 1.3634566 1.044064 0.44207399 -410.35514 0 764700 -410.35514 -410.35514 -0.0061440103 0.022787443 -0.037034698 -0.0041847763 -410.35514 0 764800 -410.35514 -410.35514 7.3550318e-05 -0.0003031125 0.00036516413 0.00015859932 -410.35514 0 764900 -410.35514 -410.35514 2.8795354e-07 3.9311445e-07 -1.9083009e-07 6.6157626e-07 -410.35514 0 765000 -410.35514 -410.35514 1.4145526e-08 6.7669537e-08 -3.8908498e-08 1.3675539e-08 -410.35514 0 765024 -410.35514 -410.35514 1.1317575e-08 8.5869671e-09 1.2191267e-08 1.317449e-08 -410.35514 0 Loop time of 0.84395 on 1 procs for 668 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 = -410.350726353 -410.355135368 -410.355135368 Force two-norm initial, final = 0.905237 2.06259e-11 Force max component initial, final = 0.822654 1.12642e-11 Final line search alpha, max atom move = 1 1.12642e-11 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6661 | 0.6661 | 0.6661 | 0.0 | 78.93 Neigh | 0.084439 | 0.084439 | 0.084439 | 0.0 | 10.01 Comm | 0.018934 | 0.018934 | 0.018934 | 0.0 | 2.24 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.02 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.08 Other | | 0.07365 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3604 ave 3604 max 3604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 765024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765024 -410.26145 -410.26145 373.44442 119.52299 -163.46645 1164.2767 -410.26145 0 765100 -410.26775 -410.26775 25.327369 23.256673 -10.528267 63.253701 -410.26775 0 765200 -410.26785 -410.26785 0.4903112 0.44776572 0.486526 0.53664189 -410.26785 0 765300 -410.26785 -410.26785 -0.017632338 -0.055472232 0.095881267 -0.093306047 -410.26785 0 765400 -410.26785 -410.26785 -0.00041239269 0.00044810506 -0.000497997 -0.0011872861 -410.26785 0 765500 -410.26785 -410.26785 -3.2393503e-07 -3.7647735e-07 -4.0310466e-07 -1.9222307e-07 -410.26785 0 765543 -410.26785 -410.26785 -2.8205959e-09 -3.5175631e-08 1.6445966e-08 1.0267877e-08 -410.26785 0 Loop time of 0.554238 on 1 procs for 519 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.261452971 -410.267852378 -410.267852378 Force two-norm initial, final = 1.06322 3.78638e-11 Force max component initial, final = 0.995935 3.01023e-11 Final line search alpha, max atom move = 1 3.01023e-11 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45163 | 0.45163 | 0.45163 | 0.0 | 81.49 Neigh | 0.0286 | 0.0286 | 0.0286 | 0.0 | 5.16 Comm | 0.014993 | 0.014993 | 0.014993 | 0.0 | 2.71 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00052762 | 0.00052762 | 0.00052762 | 0.0 | 0.10 Other | | 0.05838 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 765543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765543 -410.16222 -410.16222 399.57471 24.998984 -100.80486 1274.53 -410.16222 0 765600 -410.16974 -410.16974 17.740556 33.156281 -35.176877 55.242263 -410.16974 0 765700 -410.16986 -410.16986 4.7105098 8.3963629 2.8899029 2.8452636 -410.16986 0 765800 -410.16987 -410.16987 2.7336973 3.5779494 0.38201366 4.2411289 -410.16987 0 765900 -410.16987 -410.16987 -0.82824278 -0.87039069 -0.644861 -0.96947667 -410.16987 0 766000 -410.16987 -410.16987 0.017728137 0.012770324 0.018622222 0.021791866 -410.16987 0 766100 -410.16987 -410.16987 0.00089594133 -0.00071393598 0.0031783299 0.00022343005 -410.16987 0 766200 -410.16987 -410.16987 1.2578863e-06 3.1015482e-06 3.815463e-07 2.9056428e-07 -410.16987 0 766300 -410.16987 -410.16987 -1.7354677e-08 1.7624059e-07 -2.4618948e-07 1.7884854e-08 -410.16987 0 766320 -410.16987 -410.16987 2.5987605e-08 2.3671733e-07 -3.1530661e-08 -1.2722386e-07 -410.16987 0 Loop time of 1.33574 on 1 procs for 777 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.162222481 -410.169868402 -410.169868402 Force two-norm initial, final = 1.15498 2.34786e-10 Force max component initial, final = 1.09057 2.02654e-10 Final line search alpha, max atom move = 1 2.02654e-10 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1142 | 1.1142 | 1.1142 | 0.0 | 83.42 Neigh | 0.074813 | 0.074813 | 0.074813 | 0.0 | 5.60 Comm | 0.052866 | 0.052866 | 0.052866 | 0.0 | 3.96 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00077915 | 0.00077915 | 0.00077915 | 0.0 | 0.06 Other | | 0.09287 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 766320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766320 -410.05924 -410.05924 417.12276 -39.839227 -43.566423 1334.7739 -410.05924 0 766400 -410.06739 -410.06739 7.66944 8.0630512 28.796645 -13.851376 -410.06739 0 766500 -410.06746 -410.06746 -2.4682123 -3.882512 -0.72604416 -2.7960807 -410.06746 0 766600 -410.06746 -410.06746 -2.7247294 -1.7165961 -4.0166023 -2.4409898 -410.06746 0 766700 -410.06746 -410.06746 1.6182624 0.8594445 -0.54208978 4.5374325 -410.06746 0 766800 -410.06746 -410.06746 0.069713044 0.38497114 0.11041569 -0.28624769 -410.06746 0 766900 -410.06746 -410.06746 4.0367958e-05 -0.00022875312 -3.7525104e-05 0.0003873821 -410.06746 0 767000 -410.06746 -410.06746 2.0847392e-05 -0.00010997243 0.00023535137 -6.2836766e-05 -410.06746 0 767100 -410.06746 -410.06746 9.3322878e-09 9.7883135e-09 1.7612299e-08 5.9625077e-10 -410.06746 0 767170 -410.06746 -410.06746 -3.2625426e-08 -3.0773636e-08 -2.2727274e-08 -4.4375367e-08 -410.06746 0 Loop time of 0.791418 on 1 procs for 850 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 = -410.059240104 -410.067464601 -410.067464601 Force two-norm initial, final = 1.20769 5.09291e-11 Force max component initial, final = 1.14248 3.79743e-11 Final line search alpha, max atom move = 1 3.79743e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63688 | 0.63688 | 0.63688 | 0.0 | 80.47 Neigh | 0.045835 | 0.045835 | 0.045835 | 0.0 | 5.79 Comm | 0.024069 | 0.024069 | 0.024069 | 0.0 | 3.04 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00086069 | 0.00086069 | 0.00086069 | 0.0 | 0.11 Other | | 0.08361 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 767170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767170 -409.95859 -409.95859 431.94711 -68.464832 2.6873089 1361.6189 -409.95859 0 767200 -409.96624 -409.96624 -26.557286 -16.904438 -33.415475 -29.351945 -409.96624 0 767300 -409.9668 -409.9668 2.7544478 -2.4460784 11.158693 -0.44927082 -409.9668 0 767400 -409.9668 -409.9668 -1.8665644 -5.5450946 0.72290737 -0.77750611 -409.9668 0 767500 -409.9668 -409.9668 -0.067200871 -0.2210355 -0.068860903 0.088293791 -409.9668 0 767600 -409.9668 -409.9668 0.0047192483 0.0078319816 -0.010133565 0.016459328 -409.9668 0 767700 -409.9668 -409.9668 0.0011179336 0.0007147297 0.0014722505 0.0011668206 -409.9668 0 767800 -409.9668 -409.9668 1.8500545e-05 6.21319e-05 -9.0007501e-05 8.3377238e-05 -409.9668 0 767900 -409.9668 -409.9668 -1.4271576e-06 -1.391888e-06 -1.2882064e-06 -1.6013783e-06 -409.9668 0 768000 -409.9668 -409.9668 -4.8842093e-08 -4.3699124e-08 -8.3402915e-08 -1.942424e-08 -409.9668 0 768020 -409.9668 -409.9668 -7.893999e-09 -2.2994692e-08 -2.8438019e-11 -6.5886727e-10 -409.9668 0 Loop time of 1.45339 on 1 procs for 850 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 = -409.958590149 -409.96680475 -409.96680475 Force two-norm initial, final = 1.22988 2.03143e-11 Force max component initial, final = 1.16585 1.97e-11 Final line search alpha, max atom move = 1 1.97e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1913 | 1.1913 | 1.1913 | 0.0 | 81.96 Neigh | 0.060021 | 0.060021 | 0.060021 | 0.0 | 4.13 Comm | 0.052233 | 0.052233 | 0.052233 | 0.0 | 3.59 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.06 Other | | 0.1489 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3605 ave 3605 max 3605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 768020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768020 -409.86542 -409.86542 426.0603 -83.507869 28.586445 1333.1023 -409.86542 0 768100 -409.87287 -409.87287 23.950982 53.424535 -9.3460509 27.774463 -409.87287 0 768200 -409.87294 -409.87294 0.17110345 -0.94248589 0.57856101 0.87723522 -409.87294 0 768300 -409.87295 -409.87295 -0.086703571 0.13214832 -0.049569032 -0.34269 -409.87295 0 768400 -409.87295 -409.87295 -0.0013317701 -0.010758796 0.0087667308 -0.002003245 -409.87295 0 768500 -409.87295 -409.87295 0.00073143503 0.00090663136 0.00082000086 0.00046767288 -409.87295 0 768600 -409.87295 -409.87295 1.1395322e-07 -5.5316952e-06 -4.0928008e-07 6.2828349e-06 -409.87295 0 768700 -409.87295 -409.87295 -2.3698561e-07 -4.3640328e-07 -2.0970985e-07 -6.4843706e-08 -409.87295 0 768765 -409.87295 -409.87295 4.6905706e-10 -4.8971931e-09 9.5631042e-09 -3.25874e-09 -409.87295 0 Loop time of 1.27983 on 1 procs for 745 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 = -409.865418934 -409.872945201 -409.872945201 Force two-norm initial, final = 1.20194 9.98285e-12 Force max component initial, final = 1.14185 8.19377e-12 Final line search alpha, max atom move = 1 8.19377e-12 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.105 | 1.105 | 1.105 | 0.0 | 86.34 Neigh | 0.023562 | 0.023562 | 0.023562 | 0.0 | 1.84 Comm | 0.032512 | 0.032512 | 0.032512 | 0.0 | 2.54 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.06 Other | | 0.1178 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3605 ave 3605 max 3605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 768765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768765 -409.86514 -409.86514 40.724102 9.8421776 -22.211875 134.542 -409.86514 0 768800 -409.86519 -409.86519 -0.41889232 0.48823224 -0.86619213 -0.87871707 -409.86519 0 768900 -409.8652 -409.8652 -0.025896861 0.023072984 -0.061093857 -0.039669711 -409.8652 0 769000 -409.8652 -409.8652 -0.0013304395 -0.0018939464 -0.00094783412 -0.0011495381 -409.8652 0 769100 -409.8652 -409.8652 0.00019623091 0.00020706672 0.00020403523 0.00017759078 -409.8652 0 769134 -409.8652 -409.8652 -1.0149967e-06 1.3457936e-06 2.2217421e-06 -6.6125257e-06 -409.8652 0 Loop time of 0.4596 on 1 procs for 369 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 = -409.865135915 -409.865197018 -409.865197018 Force two-norm initial, final = 0.120664 1.32283e-08 Force max component initial, final = 0.115282 5.6658e-09 Final line search alpha, max atom move = 1 5.6658e-09 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38413 | 0.38413 | 0.38413 | 0.0 | 83.58 Neigh | 0.0049057 | 0.0049057 | 0.0049057 | 0.0 | 1.07 Comm | 0.025005 | 0.025005 | 0.025005 | 0.0 | 5.44 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00035739 | 0.00035739 | 0.00035739 | 0.0 | 0.08 Other | | 0.04513 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3605 ave 3605 max 3605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 769134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769134 -409.77502 -409.77502 393.6365 -98.707151 38.879793 1240.7369 -409.77502 0 769200 -409.78124 -409.78124 31.333668 -1.2547154 116.10265 -20.846926 -409.78124 0 769300 -409.78132 -409.78132 -1.102785 1.2079812 -1.6849821 -2.831354 -409.78132 0 769400 -409.78132 -409.78132 0.7678302 1.8392953 0.94736238 -0.48316713 -409.78132 0 769500 -409.78132 -409.78132 -0.00012607146 0.0015595386 0.0019497604 -0.0038875134 -409.78132 0 769600 -409.78132 -409.78132 -0.00011002878 -0.00010134596 -9.2462875e-05 -0.0001362775 -409.78132 0 769700 -409.78132 -409.78132 6.0290114e-09 6.4296197e-09 7.1295933e-09 4.5278212e-09 -409.78132 0 769793 -409.78132 -409.78132 2.2789405e-08 1.2411594e-08 3.3959401e-08 2.1997219e-08 -409.78132 0 Loop time of 0.800152 on 1 procs for 659 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.775017374 -409.78132009 -409.78132009 Force two-norm initial, final = 1.11814 3.76941e-11 Force max component initial, final = 1.06316 2.91077e-11 Final line search alpha, max atom move = 1 2.91077e-11 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68669 | 0.68669 | 0.68669 | 0.0 | 85.82 Neigh | 0.026726 | 0.026726 | 0.026726 | 0.0 | 3.34 Comm | 0.01758 | 0.01758 | 0.01758 | 0.0 | 2.20 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 0.08 Other | | 0.06841 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 769793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769793 -409.70326 -409.70326 319.63788 -140.69246 26.464973 1073.1411 -409.70326 0 769800 -409.7067 -409.7067 -26.141205 -80.432635 -44.574986 46.584007 -409.7067 0 769900 -409.70793 -409.70793 -1.1388472 -2.7481161 0.0091288894 -0.67755456 -409.70793 0 770000 -409.70793 -409.70793 -1.5792048 -2.3862104 -1.769181 -0.58222285 -409.70793 0 770100 -409.70793 -409.70793 -1.7496526 -2.1474318 -2.2279317 -0.87359431 -409.70793 0 770200 -409.70794 -409.70794 0.37618916 0.47617197 0.34625971 0.3061358 -409.70794 0 770300 -409.70794 -409.70794 0.026398818 0.063727901 -0.0039453042 0.019413858 -409.70794 0 770400 -409.70794 -409.70794 0.08885715 -0.10975733 0.35038223 0.025946556 -409.70794 0 770500 -409.70794 -409.70794 9.3058964e-05 0.00019489739 0.0027274656 -0.0026431861 -409.70794 0 770600 -409.70794 -409.70794 0.00012212027 0.00022399772 0.00021459458 -7.223147e-05 -409.70794 0 770646 -409.70794 -409.70794 -6.1244819e-07 -4.5446075e-07 -7.7770986e-07 -6.0517397e-07 -409.70794 0 Loop time of 0.805718 on 1 procs for 853 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 = -409.703256971 -409.707935278 -409.707935278 Force two-norm initial, final = 0.97154 2.80663e-09 Force max component initial, final = 0.919864 6.95657e-10 Final line search alpha, max atom move = 1 6.95657e-10 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65198 | 0.65198 | 0.65198 | 0.0 | 80.92 Neigh | 0.023212 | 0.023212 | 0.023212 | 0.0 | 2.88 Comm | 0.021775 | 0.021775 | 0.021775 | 0.0 | 2.70 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.0008409 | 0.0008409 | 0.0008409 | 0.0 | 0.10 Other | | 0.1077 | | | 13.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 770646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770646 -409.64153 -409.64153 254.93494 -145.80506 17.162687 893.44718 -409.64153 0 770700 -409.64474 -409.64474 -39.427906 -32.32171 -66.796626 -19.165383 -409.64474 0 770800 -409.6448 -409.6448 0.38069327 0.41517705 0.31911053 0.40779223 -409.6448 0 770900 -409.6448 -409.6448 -0.2135656 0.066876995 -0.9692333 0.26165949 -409.6448 0 771000 -409.6448 -409.6448 -0.0092871283 -0.0095221639 -0.0090518418 -0.0092873794 -409.6448 0 771100 -409.6448 -409.6448 3.0730719e-06 0.00019389614 4.4447006e-05 -0.00022912393 -409.6448 0 771140 -409.6448 -409.6448 1.2858303e-06 5.4207535e-06 -3.0961848e-06 1.5329221e-06 -409.6448 0 Loop time of 0.388046 on 1 procs for 494 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.641531476 -409.64479855 -409.64479855 Force two-norm initial, final = 0.812646 6.11089e-09 Force max component initial, final = 0.766051 4.64951e-09 Final line search alpha, max atom move = 1 4.64951e-09 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3221 | 0.3221 | 0.3221 | 0.0 | 83.00 Neigh | 0.016875 | 0.016875 | 0.016875 | 0.0 | 4.35 Comm | 0.01255 | 0.01255 | 0.01255 | 0.0 | 3.23 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00045156 | 0.00045156 | 0.00045156 | 0.0 | 0.12 Other | | 0.03598 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15597 ave 15597 max 15597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15597 Ave neighs/atom = 134.457 Neighbor list builds = 47 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 771140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771140 -409.58995 -409.58995 213.28953 -98.326524 16.922727 721.2724 -409.58995 0 771200 -409.59208 -409.59208 -8.8871459 -6.5934109 -12.395408 -7.6726186 -409.59208 0 771300 -409.59212 -409.59212 0.10490796 -0.15702463 0.47896385 -0.0072153458 -409.59212 0 771400 -409.59212 -409.59212 0.18946033 0.68397543 -0.025098619 -0.090495833 -409.59212 0 771500 -409.59212 -409.59212 -0.38367363 -0.64368872 -0.26842694 -0.23890523 -409.59212 0 771600 -409.59212 -409.59212 0.015361525 0.015868587 0.012653413 0.017562575 -409.59212 0 771700 -409.59212 -409.59212 -4.8733433e-05 -0.00011374804 -6.5293616e-05 3.2841358e-05 -409.59212 0 771800 -409.59212 -409.59212 1.1458349e-09 -2.2274028e-08 6.9537753e-08 -4.3826219e-08 -409.59212 0 771827 -409.59212 -409.59212 4.3479519e-07 1.6274449e-06 -1.7444205e-07 -1.4861732e-07 -409.59212 0 Loop time of 0.683253 on 1 procs for 687 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.589952244 -409.592119136 -409.592119136 Force two-norm initial, final = 0.654325 1.41967e-09 Force max component initial, final = 0.618569 1.39611e-09 Final line search alpha, max atom move = 1 1.39611e-09 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57787 | 0.57787 | 0.57787 | 0.0 | 84.58 Neigh | 0.013399 | 0.013399 | 0.013399 | 0.0 | 1.96 Comm | 0.017154 | 0.017154 | 0.017154 | 0.0 | 2.51 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.09 Other | | 0.07408 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 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 : 771827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771827 -409.5493 -409.5493 178.71095 -33.391751 18.069411 551.45518 -409.5493 0 771900 -409.5506 -409.5506 -1.3659273 -5.0851636 5.3985989 -4.4112171 -409.5506 0 772000 -409.55061 -409.55061 -0.85113891 -0.011979645 -1.3804618 -1.1609753 -409.55061 0 772100 -409.55061 -409.55061 -2.3379494 -2.3727889 -3.2874002 -1.353659 -409.55061 0 772200 -409.55061 -409.55061 -3.6463048 -2.602196 -3.803751 -4.5329675 -409.55061 0 772300 -409.55061 -409.55061 0.057238208 0.39411343 -0.0065426565 -0.21585615 -409.55061 0 772400 -409.55061 -409.55061 0.014493072 0.023685881 -0.025306915 0.045100249 -409.55061 0 772500 -409.55061 -409.55061 -0.017069229 -0.043784581 0.0071038668 -0.014526974 -409.55061 0 772600 -409.55061 -409.55061 -0.0029975083 -0.0019719442 -0.0039601495 -0.0030604312 -409.55061 0 772700 -409.55061 -409.55061 -9.9620388e-07 -1.0720389e-06 -9.4280311e-07 -9.7376964e-07 -409.55061 0 772800 -409.55061 -409.55061 1.8897526e-09 2.4390548e-09 9.7213193e-09 -6.4911163e-09 -409.55061 0 772807 -409.55061 -409.55061 -2.2928413e-08 -3.565323e-09 -3.8723015e-08 -2.6496901e-08 -409.55061 0 Loop time of 1.22396 on 1 procs for 980 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.549303195 -409.550606387 -409.550606387 Force two-norm initial, final = 0.497649 4.3554e-11 Force max component initial, final = 0.473025 3.32208e-11 Final line search alpha, max atom move = 1 3.32208e-11 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0397 | 1.0397 | 1.0397 | 0.0 | 84.94 Neigh | 0.019753 | 0.019753 | 0.019753 | 0.0 | 1.61 Comm | 0.025259 | 0.025259 | 0.025259 | 0.0 | 2.06 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.02 Modify | 0.00098133 | 0.00098133 | 0.00098133 | 0.0 | 0.08 Other | | 0.1381 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 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 : 772807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772807 -409.5206 -409.5206 132.18224 6.655493 13.232813 376.65841 -409.5206 0 772900 -409.52123 -409.52123 1.8135211 1.0051266 3.2634341 1.1720026 -409.52123 0 773000 -409.52124 -409.52124 0.4361384 -0.20040182 0.62007923 0.88873778 -409.52124 0 773100 -409.52124 -409.52124 0.46124816 1.0649444 0.21506343 0.10373665 -409.52124 0 773200 -409.52124 -409.52124 0.022250466 0.022679327 0.1483177 -0.10424563 -409.52124 0 773300 -409.52124 -409.52124 0.033561105 0.054749858 -0.041211135 0.087144592 -409.52124 0 773400 -409.52124 -409.52124 0.00048952065 0.00075397269 -0.001409785 0.0021243742 -409.52124 0 773500 -409.52124 -409.52124 0.00045951805 0.00052878643 0.00066799927 0.00018176846 -409.52124 0 773528 -409.52124 -409.52124 -5.8534384e-07 1.5520637e-05 -1.5760464e-05 -1.5162049e-06 -409.52124 0 Loop time of 1.24747 on 1 procs for 721 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.520603175 -409.521236568 -409.521236568 Force two-norm initial, final = 0.339976 3.39998e-08 Force max component initial, final = 0.323143 1.35229e-08 Final line search alpha, max atom move = 1 1.35229e-08 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0999 | 1.0999 | 1.0999 | 0.0 | 88.17 Neigh | 0.031011 | 0.031011 | 0.031011 | 0.0 | 2.49 Comm | 0.019089 | 0.019089 | 0.019089 | 0.0 | 1.53 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.06 Other | | 0.09655 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3596 ave 3596 max 3596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 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 : 773528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773528 -409.50496 -409.50496 71.712988 14.66914 2.2587967 198.21103 -409.50496 0 773600 -409.50515 -409.50515 -0.75226867 -1.1973417 -0.20483655 -0.85462781 -409.50515 0 773700 -409.50515 -409.50515 0.59815134 1.0902297 0.58625338 0.11797094 -409.50515 0 773800 -409.50515 -409.50515 0.42299194 0.44271043 0.71017989 0.1160855 -409.50515 0 773870 -409.50515 -409.50515 0.10918224 0.20475462 -0.029057857 0.15184995 -409.50515 0 Loop time of 0.572719 on 1 procs for 342 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 = -409.504959495 -409.505147618 -409.505147618 Force two-norm initial, final = 0.179799 0.000236137 Force max component initial, final = 0.170071 0.000175696 Final line search alpha, max atom move = 1 0.000175696 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52497 | 0.52497 | 0.52497 | 0.0 | 91.66 Neigh | 0.011355 | 0.011355 | 0.011355 | 0.0 | 1.98 Comm | 0.0089254 | 0.0089254 | 0.0089254 | 0.0 | 1.56 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.01 Modify | 0.00032139 | 0.00032139 | 0.00032139 | 0.0 | 0.06 Other | | 0.0271 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3596 ave 3596 max 3596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 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 : 773870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773870 -409.50325 -409.50325 8.4579046 13.581464 -11.290111 23.082361 -409.50325 0 773900 -409.50326 -409.50326 0.66164738 -1.681878 1.0593186 2.6075015 -409.50326 0 774000 -409.50326 -409.50326 0.79147851 1.0412998 1.1089823 0.22415342 -409.50326 0 774100 -409.50326 -409.50326 0.39342513 -0.12001241 0.7173032 0.5829846 -409.50326 0 774200 -409.50326 -409.50326 0.13221531 0.13968957 0.069503244 0.18745312 -409.50326 0 774300 -409.50326 -409.50326 -0.0014324023 -0.0021587682 0.0067997079 -0.0089381468 -409.50326 0 774400 -409.50326 -409.50326 -0.0024192013 -0.0018370977 -0.001961542 -0.0034589641 -409.50326 0 774500 -409.50326 -409.50326 -2.5278201e-05 -2.1236012e-05 -3.1890599e-05 -2.2707991e-05 -409.50326 0 774600 -409.50326 -409.50326 -1.498497e-08 1.3731883e-06 -1.512123e-06 9.3979756e-08 -409.50326 0 774645 -409.50326 -409.50326 2.3609661e-09 2.7648666e-09 -1.0244916e-08 1.4562948e-08 -409.50326 0 Loop time of 0.806651 on 1 procs for 775 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.503250533 -409.503262295 -409.503262295 Force two-norm initial, final = 0.0288832 1.9898e-11 Force max component initial, final = 0.0198067 1.24963e-11 Final line search alpha, max atom move = 1 1.24963e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7232 | 0.7232 | 0.7232 | 0.0 | 89.65 Neigh | 0.003125 | 0.003125 | 0.003125 | 0.0 | 0.39 Comm | 0.018794 | 0.018794 | 0.018794 | 0.0 | 2.33 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.02 Modify | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 0.09 Other | | 0.06063 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 774645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774645 -409.51549 -409.51549 -54.822919 9.3796505 -25.16871 -148.6797 -409.51549 0 774700 -409.5156 -409.5156 0.75621021 -5.415964 2.8809804 4.8036142 -409.5156 0 774800 -409.5156 -409.5156 1.0497395 2.7738176 0.89773038 -0.52232941 -409.5156 0 774900 -409.5156 -409.5156 0.20372444 0.25775097 -0.26910654 0.62252889 -409.5156 0 775000 -409.5156 -409.5156 0.079650612 -0.40707355 0.30779432 0.33823107 -409.5156 0 775100 -409.5156 -409.5156 -0.00017412543 8.5344982e-05 -0.0010112952 0.00040357393 -409.5156 0 775200 -409.5156 -409.5156 0.00023000738 0.00029490823 0.00016548377 0.00022963014 -409.5156 0 775300 -409.5156 -409.5156 -8.9093702e-07 -1.4059933e-05 1.9536326e-05 -8.1492038e-06 -409.5156 0 775400 -409.5156 -409.5156 -5.4784639e-07 -2.1648637e-07 -7.2756192e-07 -6.9949087e-07 -409.5156 0 775428 -409.5156 -409.5156 -4.4943208e-08 -3.3107915e-08 -5.2359028e-08 -4.936268e-08 -409.5156 0 Loop time of 1.05367 on 1 procs for 783 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.515487574 -409.51560087 -409.51560087 Force two-norm initial, final = 0.13679 7.43477e-11 Force max component initial, final = 0.127581 4.49274e-11 Final line search alpha, max atom move = 1 4.49274e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87299 | 0.87299 | 0.87299 | 0.0 | 82.85 Neigh | 0.012792 | 0.012792 | 0.012792 | 0.0 | 1.21 Comm | 0.06586 | 0.06586 | 0.06586 | 0.0 | 6.25 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00076747 | 0.00076747 | 0.00076747 | 0.0 | 0.07 Other | | 0.1011 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3596 ave 3596 max 3596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 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 : 775428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775428 -409.54074 -409.54074 -117.27949 5.5423408 -37.539345 -319.84147 -409.54074 0 775500 -409.54122 -409.54122 2.1577786 0.36222746 2.3255611 3.7855473 -409.54122 0 775600 -409.54122 -409.54122 0.88808391 1.4774897 2.2198615 -1.0330995 -409.54122 0 775700 -409.54122 -409.54122 0.87416364 0.42265737 -0.36745762 2.5672912 -409.54122 0 775800 -409.54122 -409.54122 -0.096756359 -0.65072046 0.25590809 0.10454329 -409.54122 0 775900 -409.54122 -409.54122 -0.00026771737 -0.0091429692 0.0081954508 0.00014436623 -409.54122 0 776000 -409.54122 -409.54122 2.3692795e-06 -9.8423475e-06 1.809746e-05 -1.1472735e-06 -409.54122 0 776100 -409.54122 -409.54122 5.349281e-08 -8.1819285e-07 -8.907324e-07 1.8694037e-06 -409.54122 0 776200 -409.54122 -409.54122 -7.5316786e-10 -9.4157609e-11 -8.9550097e-09 6.7896638e-09 -409.54122 0 776263 -409.54122 -409.54122 -2.880707e-08 -2.9283348e-08 -4.2077233e-08 -1.5060628e-08 -409.54122 0 Loop time of 1.09998 on 1 procs for 835 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.540736476 -409.541222455 -409.541222455 Force two-norm initial, final = 0.290442 4.59377e-11 Force max component initial, final = 0.27444 3.61011e-11 Final line search alpha, max atom move = 1 3.61011e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88923 | 0.88923 | 0.88923 | 0.0 | 80.84 Neigh | 0.036948 | 0.036948 | 0.036948 | 0.0 | 3.36 Comm | 0.05498 | 0.05498 | 0.05498 | 0.0 | 5.00 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00091457 | 0.00091457 | 0.00091457 | 0.0 | 0.08 Other | | 0.1178 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 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 : 776263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776263 -409.57791 -409.57791 -169.68568 26.094442 -44.219285 -490.93221 -409.57791 0 776300 -409.57897 -409.57897 15.292804 -13.868527 34.350658 25.396281 -409.57897 0 776400 -409.57902 -409.57902 -0.1410491 -0.59149786 -0.39788575 0.5662363 -409.57902 0 776500 -409.57902 -409.57902 -0.520632 -0.15158989 -0.5472486 -0.86305752 -409.57902 0 776600 -409.57902 -409.57902 -0.17199753 -0.22589029 -0.08267628 -0.20742602 -409.57902 0 776700 -409.57902 -409.57902 -0.0007983564 -0.0030933318 0.0012252266 -0.00052696399 -409.57902 0 776800 -409.57902 -409.57902 5.898517e-08 5.0137768e-07 -3.8835759e-08 -2.8558641e-07 -409.57902 0 776900 -409.57902 -409.57902 -8.0162479e-08 -1.0050155e-07 -8.3090704e-08 -5.6895179e-08 -409.57902 0 776922 -409.57902 -409.57902 -2.6569323e-08 -5.1276373e-08 2.4928275e-08 -5.335987e-08 -409.57902 0 Loop time of 0.774606 on 1 procs for 659 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.577909927 -409.579018469 -409.579018469 Force two-norm initial, final = 0.443838 6.82966e-11 Force max component initial, final = 0.421196 4.57808e-11 Final line search alpha, max atom move = 1 4.57808e-11 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65628 | 0.65628 | 0.65628 | 0.0 | 84.72 Neigh | 0.023681 | 0.023681 | 0.023681 | 0.0 | 3.06 Comm | 0.016185 | 0.016185 | 0.016185 | 0.0 | 2.09 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.07 Other | | 0.07779 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3604 ave 3604 max 3604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 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 : 776922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776922 -409.62638 -409.62638 -210.3908 75.211085 -42.478396 -663.90508 -409.62638 0 777000 -409.62833 -409.62833 6.2251768 7.8584656 9.4524229 1.3646418 -409.62833 0 777100 -409.62835 -409.62835 2.4876573 3.7775868 5.823256 -2.1378708 -409.62835 0 777200 -409.62835 -409.62835 0.27824265 0.053176462 1.0056391 -0.22408763 -409.62835 0 777300 -409.62835 -409.62835 -0.10965948 -0.042376369 0.12925461 -0.41585668 -409.62835 0 777400 -409.62835 -409.62835 -0.26946537 -0.26841895 -0.19504439 -0.34493278 -409.62835 0 777469 -409.62835 -409.62835 0.024652333 0.022657543 0.019652131 0.031647326 -409.62835 0 Loop time of 0.539232 on 1 procs for 547 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 = -409.626378209 -409.628348783 -409.628348783 Force two-norm initial, final = 0.59997 3.87084e-05 Force max component initial, final = 0.569503 2.71488e-05 Final line search alpha, max atom move = 1 2.71488e-05 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45182 | 0.45182 | 0.45182 | 0.0 | 83.79 Neigh | 0.022101 | 0.022101 | 0.022101 | 0.0 | 4.10 Comm | 0.013693 | 0.013693 | 0.013693 | 0.0 | 2.54 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.09 Other | | 0.05105 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 777469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777469 -409.68603 -409.68603 -251.65519 120.254 -36.666601 -838.55297 -409.68603 0 777500 -409.6889 -409.6889 2.4341503 8.5043678 -33.449272 32.247355 -409.6889 0 777600 -409.68912 -409.68912 11.494967 15.848439 12.3872 6.2492618 -409.68912 0 777700 -409.68912 -409.68912 1.1553666 -0.019391251 3.3872669 0.09822408 -409.68912 0 777800 -409.68912 -409.68912 0.43062026 0.76744101 0.12783716 0.39658262 -409.68912 0 777900 -409.68912 -409.68912 0.00034632961 -0.0053821038 -0.012520119 0.018941212 -409.68912 0 778000 -409.68912 -409.68912 2.8382341e-05 -2.4299878e-05 -0.00079503918 0.00090448608 -409.68912 0 778100 -409.68912 -409.68912 1.9280033e-07 3.7975214e-07 -3.7680028e-07 5.7544912e-07 -409.68912 0 778182 -409.68912 -409.68912 -3.6552507e-08 -5.742505e-08 -1.3820001e-08 -3.841247e-08 -409.68912 0 Loop time of 1.10305 on 1 procs for 713 steps with 116 atoms 53.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.686030871 -409.689123001 -409.689123001 Force two-norm initial, final = 0.757889 6.69992e-11 Force max component initial, final = 0.719166 4.92301e-11 Final line search alpha, max atom move = 1 4.92301e-11 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88281 | 0.88281 | 0.88281 | 0.0 | 80.03 Neigh | 0.10322 | 0.10322 | 0.10322 | 0.0 | 9.36 Comm | 0.018843 | 0.018843 | 0.018843 | 0.0 | 1.71 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.01 Modify | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.06 Other | | 0.09737 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 778182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778182 -409.75724 -409.75724 -305.6339 125.32503 -35.779045 -1006.4477 -409.75724 0 778200 -409.76119 -409.76119 -1.942819 22.802887 -18.767672 -9.8636716 -409.76119 0 778300 -409.7617 -409.7617 -2.493783 -15.050301 3.2439833 4.3249686 -409.7617 0 778400 -409.76171 -409.76171 -0.51528802 -0.4929709 -0.51546116 -0.53743201 -409.76171 0 778500 -409.76171 -409.76171 -0.47639256 -0.5220769 -0.56756592 -0.33953487 -409.76171 0 778600 -409.76171 -409.76171 -0.056908686 -0.039822678 -0.044605355 -0.086298025 -409.76171 0 778700 -409.76171 -409.76171 -0.037141949 -0.039206054 -0.027927736 -0.044292058 -409.76171 0 778800 -409.76171 -409.76171 -0.0091118465 -0.011961785 -0.0045089577 -0.010864797 -409.76171 0 778900 -409.76171 -409.76171 -2.9109137e-07 4.3163989e-06 5.5931342e-06 -1.0782807e-05 -409.76171 0 779000 -409.76171 -409.76171 -1.7165922e-07 -5.3230748e-08 -3.6564365e-07 -9.6103256e-08 -409.76171 0 779047 -409.76171 -409.76171 3.4434522e-09 -4.74089e-10 1.1109426e-08 -3.0498082e-10 -409.76171 0 Loop time of 0.648445 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 = -409.75724466 -409.761711783 -409.761711783 Force two-norm initial, final = 0.906462 1.11225e-11 Force max component initial, final = 0.862937 9.52271e-12 Final line search alpha, max atom move = 1 9.52271e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53732 | 0.53732 | 0.53732 | 0.0 | 82.86 Neigh | 0.031698 | 0.031698 | 0.031698 | 0.0 | 4.89 Comm | 0.02063 | 0.02063 | 0.02063 | 0.0 | 3.18 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.03 Modify | 0.00072956 | 0.00072956 | 0.00072956 | 0.0 | 0.11 Other | | 0.05791 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 779047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779047 -409.84071 -409.84071 -368.48673 88.697803 -41.706568 -1152.4514 -409.84071 0 779100 -409.84656 -409.84656 -0.61187354 11.44704 -24.096316 10.813655 -409.84656 0 779200 -409.84665 -409.84665 -4.8736018 -6.9900187 -8.4602173 0.82943066 -409.84665 0 779300 -409.84667 -409.84667 -6.3638925 -7.7842323 -11.548206 0.24076095 -409.84667 0 779400 -409.84668 -409.84668 34.723221 29.393237 56.554112 18.222314 -409.84668 0 779500 -409.84669 -409.84669 -1.7742211 -1.4977402 -2.8296817 -0.99524124 -409.84669 0 779600 -409.84669 -409.84669 -0.16714494 -0.31435811 -0.78637516 0.59929844 -409.84669 0 779700 -409.84669 -409.84669 -0.10551214 0.27778803 -0.37744025 -0.21688419 -409.84669 0 779800 -409.84669 -409.84669 -0.025776778 -0.038565827 -0.0055964292 -0.033168078 -409.84669 0 779900 -409.84669 -409.84669 -3.0030635e-05 0.00013180898 -8.262684e-05 -0.00013927405 -409.84669 0 780000 -409.84669 -409.84669 -1.0596956e-05 -1.5725583e-05 -2.4534249e-05 8.4689636e-06 -409.84669 0 780100 -409.84669 -409.84669 -5.0842857e-07 6.8358752e-07 -2.1437169e-06 -6.5156333e-08 -409.84669 0 780200 -409.84669 -409.84669 -4.5153298e-09 -5.4475852e-09 -4.8451603e-09 -3.2532437e-09 -409.84669 0 780232 -409.84669 -409.84669 4.1662279e-10 -5.2761279e-10 6.9397631e-09 -5.1622819e-09 -409.84669 0 Loop time of 1.94229 on 1 procs for 1185 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 = -409.840707128 -409.846686543 -409.846686543 Force two-norm initial, final = 1.03404 8.46187e-12 Force max component initial, final = 0.987817 5.9464e-12 Final line search alpha, max atom move = 1 5.9464e-12 Iterations, force evaluations = 1185 2370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5326 | 1.5326 | 1.5326 | 0.0 | 78.91 Neigh | 0.10072 | 0.10072 | 0.10072 | 0.0 | 5.19 Comm | 0.078834 | 0.078834 | 0.078834 | 0.0 | 4.06 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.01 Modify | 0.0011535 | 0.0011535 | 0.0011535 | 0.0 | 0.06 Other | | 0.2288 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3613 ave 3613 max 3613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 98 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 780232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780232 -409.93664 -409.93664 -416.68847 48.787683 -41.022745 -1257.8303 -409.93664 0 780300 -409.94383 -409.94383 -7.0181694 16.172593 -46.729722 9.5026209 -409.94383 0 780400 -409.94398 -409.94398 -3.3000291 -7.1829875 1.1313151 -3.8484149 -409.94398 0 780500 -409.94398 -409.94398 -0.44841966 -0.02679235 -0.88147838 -0.43698826 -409.94398 0 780600 -409.94398 -409.94398 -0.0007917875 -9.5017595e-06 0.00027483755 -0.0026406983 -409.94398 0 780700 -409.94398 -409.94398 -0.00050238233 0.0020771816 -0.0065783354 0.0029940067 -409.94398 0 780800 -409.94398 -409.94398 -4.377127e-05 4.5113526e-05 -2.3109341e-05 -0.000153318 -409.94398 0 780900 -409.94398 -409.94398 2.603078e-07 3.7718671e-07 2.2883292e-07 1.7490377e-07 -409.94398 0 781000 -409.94398 -409.94398 -1.4540389e-08 -2.7484697e-08 -1.3781799e-08 -2.3546709e-09 -409.94398 0 781036 -409.94398 -409.94398 -1.5945526e-08 -1.5717552e-08 -1.8190226e-08 -1.3928801e-08 -409.94398 0 Loop time of 1.1412 on 1 procs for 804 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 = -409.936644818 -409.943983958 -409.943983958 Force two-norm initial, final = 1.1279 2.77394e-11 Force max component initial, final = 1.07775 1.55802e-11 Final line search alpha, max atom move = 1 1.55802e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92037 | 0.92037 | 0.92037 | 0.0 | 80.65 Neigh | 0.066593 | 0.066593 | 0.066593 | 0.0 | 5.84 Comm | 0.039513 | 0.039513 | 0.039513 | 0.0 | 3.46 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00084162 | 0.00084162 | 0.00084162 | 0.0 | 0.07 Other | | 0.1137 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 781036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781036 -410.04344 -410.04344 -430.95051 30.65773 -17.595555 -1305.9137 -410.04344 0 781100 -410.05153 -410.05153 41.876775 -40.941447 104.88649 61.685284 -410.05153 0 781200 -410.05163 -410.05163 -2.3371139 -4.5987324 -5.4247418 3.0121324 -410.05163 0 781300 -410.05163 -410.05163 -4.3348983 -2.9776975 -5.2408133 -4.7861842 -410.05163 0 781400 -410.05163 -410.05163 -1.647072 2.0642165 -2.6997871 -4.3056453 -410.05163 0 781500 -410.05163 -410.05163 1.7322848 2.5250074 1.4877966 1.1840503 -410.05163 0 781600 -410.05163 -410.05163 -0.0090714672 0.00099713608 -0.03297227 0.0047607321 -410.05163 0 781700 -410.05163 -410.05163 -1.2760714e-05 -0.00021119835 0.00016422702 8.6891814e-06 -410.05163 0 781795 -410.05163 -410.05163 9.278578e-07 1.3740418e-06 8.9052683e-07 5.1900476e-07 -410.05163 0 Loop time of 1.02436 on 1 procs for 759 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.043438125 -410.051629388 -410.051629388 Force two-norm initial, final = 1.17251 1.50555e-09 Force max component initial, final = 1.11851 1.17617e-09 Final line search alpha, max atom move = 1 1.17617e-09 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82143 | 0.82143 | 0.82143 | 0.0 | 80.19 Neigh | 0.086125 | 0.086125 | 0.086125 | 0.0 | 8.41 Comm | 0.034173 | 0.034173 | 0.034173 | 0.0 | 3.34 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00083804 | 0.00083804 | 0.00083804 | 0.0 | 0.08 Other | | 0.08164 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 781795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781795 -410.15676 -410.15676 -410.97032 23.021559 30.371513 -1286.304 -410.15676 0 781800 -410.16271 -410.16271 -242.22189 -310.0597 -152.4345 -264.17147 -410.16271 0 781900 -410.16503 -410.16503 1.8428653 6.2983208 6.0689672 -6.838692 -410.16503 0 782000 -410.16504 -410.16504 2.5030218 2.7458585 1.0312239 3.731983 -410.16504 0 782100 -410.16504 -410.16504 1.7771802 2.0868378 2.5769018 0.66780094 -410.16504 0 782200 -410.16505 -410.16505 -0.47993677 -0.48143822 -0.58506685 -0.37330525 -410.16505 0 782300 -410.16505 -410.16505 0.0095706782 0.031505976 0.0010908597 -0.0038848011 -410.16505 0 782400 -410.16505 -410.16505 -0.00021269943 0.0018625916 -0.003335424 0.00083473418 -410.16505 0 782500 -410.16505 -410.16505 -3.5698277e-07 -3.8813926e-07 -2.1467384e-07 -4.6813519e-07 -410.16505 0 782576 -410.16505 -410.16505 -5.632553e-09 -2.6398256e-09 -3.0494794e-09 -1.1208354e-08 -410.16505 0 Loop time of 1.15878 on 1 procs for 781 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.156756627 -410.165045148 -410.165045148 Force two-norm initial, final = 1.15814 1.3837e-11 Force max component initial, final = 1.10128 9.59822e-12 Final line search alpha, max atom move = 1 9.59822e-12 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97489 | 0.97489 | 0.97489 | 0.0 | 84.13 Neigh | 0.052429 | 0.052429 | 0.052429 | 0.0 | 4.52 Comm | 0.036136 | 0.036136 | 0.036136 | 0.0 | 3.12 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 0.07 Other | | 0.09434 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 108 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 782576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782576 -410.26985 -410.26985 -367.26434 1.7862065 93.216233 -1196.7955 -410.26985 0 782600 -410.2768 -410.2768 180.36553 -5.9926832 249.3409 297.74839 -410.2768 0 782700 -410.2774 -410.2774 -4.2426713 -5.1727607 14.93785 -22.493103 -410.2774 0 782800 -410.27741 -410.27741 -1.6309157 -3.3934103 -0.98449354 -0.5148431 -410.27741 0 782900 -410.27741 -410.27741 -1.2968046 -1.6838079 -2.5254977 0.31889189 -410.27741 0 783000 -410.27741 -410.27741 0.56315088 1.2366032 0.13040484 0.32244459 -410.27741 0 783100 -410.27741 -410.27741 0.03448496 0.034879919 0.039132461 0.0294425 -410.27741 0 783200 -410.27741 -410.27741 0.01586219 -0.0049114092 0.038031267 0.014466712 -410.27741 0 783291 -410.27741 -410.27741 -0.0078208275 -0.0078302833 -0.0069760726 -0.0086561266 -410.27741 0 Loop time of 0.725278 on 1 procs for 715 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 = -410.269854415 -410.277408616 -410.277408616 Force two-norm initial, final = 1.08373 1.1648e-05 Force max component initial, final = 1.02428 7.41021e-06 Final line search alpha, max atom move = 1 7.41021e-06 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59169 | 0.59169 | 0.59169 | 0.0 | 81.58 Neigh | 0.038942 | 0.038942 | 0.038942 | 0.0 | 5.37 Comm | 0.02081 | 0.02081 | 0.02081 | 0.0 | 2.87 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 0.10 Other | | 0.073 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 783291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783291 -410.37456 -410.37456 -308.89837 -45.083638 160.74443 -1042.3559 -410.37456 0 783300 -410.37914 -410.37914 -310.66842 -480.22204 -33.802739 -417.98047 -410.37914 0 783400 -410.38061 -410.38061 27.911535 36.95135 16.365703 30.417552 -410.38061 0 783500 -410.38063 -410.38063 -0.071157651 1.4050257 -0.1328902 -1.4856085 -410.38063 0 783600 -410.38063 -410.38063 -0.2136497 -0.088337094 0.26708813 -0.81970014 -410.38063 0 783700 -410.38063 -410.38063 0.013531807 0.035084778 0.039538505 -0.034027862 -410.38063 0 783800 -410.38063 -410.38063 0.049510409 0.23307817 0.053203819 -0.13775076 -410.38063 0 783900 -410.38063 -410.38063 0.014277916 -0.026202724 -0.03681855 0.10585502 -410.38063 0 784000 -410.38063 -410.38063 -3.0136863e-05 0.01587507 -0.029458768 0.013493287 -410.38063 0 784100 -410.38063 -410.38063 1.3921901e-05 4.0040687e-05 -1.0431022e-05 1.215604e-05 -410.38063 0 784127 -410.38063 -410.38063 -3.6158378e-07 -9.7112564e-08 1.7316995e-06 -2.7193383e-06 -410.38063 0 Loop time of 1.5574 on 1 procs for 836 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 = -410.374555745 -410.380632715 -410.380632715 Force two-norm initial, final = 0.955705 2.88063e-09 Force max component initial, final = 0.891827 2.32724e-09 Final line search alpha, max atom move = 1 2.32724e-09 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.28 | 1.28 | 1.28 | 0.0 | 82.19 Neigh | 0.095956 | 0.095956 | 0.095956 | 0.0 | 6.16 Comm | 0.040943 | 0.040943 | 0.040943 | 0.0 | 2.63 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00090599 | 0.00090599 | 0.00090599 | 0.0 | 0.06 Other | | 0.1395 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 784127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784127 -410.46255 -410.46255 -241.0254 -115.14081 225.4581 -833.39349 -410.46255 0 784200 -410.46664 -410.46664 -6.8981781 2.336169 -13.992948 -9.0377557 -410.46664 0 784300 -410.46668 -410.46668 0.60736189 0.48772339 1.5829065 -0.24854422 -410.46668 0 784400 -410.46669 -410.46669 0.23156601 0.13735955 1.47223 -0.91489147 -410.46669 0 784500 -410.46669 -410.46669 -0.19716914 -0.11030959 -0.31747498 -0.16372285 -410.46669 0 784600 -410.46669 -410.46669 -0.030977691 -0.037366062 -0.028373396 -0.027193614 -410.46669 0 784700 -410.46669 -410.46669 -0.043491739 -0.042582485 -0.035207448 -0.052685284 -410.46669 0 784800 -410.46669 -410.46669 -0.002845478 -0.0027829802 -0.0034645259 -0.0022889281 -410.46669 0 784900 -410.46669 -410.46669 4.0534594e-07 2.8037981e-07 2.9752929e-07 6.3812873e-07 -410.46669 0 784998 -410.46669 -410.46669 2.7086283e-08 4.8862352e-08 2.2777909e-08 9.6185886e-09 -410.46669 0 Loop time of 0.920159 on 1 procs for 871 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.46255212 -410.466685217 -410.466685217 Force two-norm initial, final = 0.788882 4.77674e-11 Force max component initial, final = 0.712868 4.17865e-11 Final line search alpha, max atom move = 1 4.17865e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74467 | 0.74467 | 0.74467 | 0.0 | 80.93 Neigh | 0.058939 | 0.058939 | 0.058939 | 0.0 | 6.41 Comm | 0.028191 | 0.028191 | 0.028191 | 0.0 | 3.06 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.0008924 | 0.0008924 | 0.0008924 | 0.0 | 0.10 Other | | 0.08731 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 784998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784998 -410.52696 -410.52696 -167.19777 -197.49679 281.7047 -585.80122 -410.52696 0 785000 -410.52712 -410.52712 -71.754525 -105.79176 -137.59434 28.122529 -410.52712 0 785100 -410.52914 -410.52914 -0.29180344 0.62638315 -14.101012 12.599218 -410.52914 0 785200 -410.52915 -410.52915 1.4899955 0.93552162 -0.20567016 3.7401349 -410.52915 0 785300 -410.52915 -410.52915 0.22494739 0.53130064 0.16440748 -0.020865962 -410.52915 0 785400 -410.52915 -410.52915 0.16169022 0.17357722 0.17035805 0.1411354 -410.52915 0 785500 -410.52915 -410.52915 0.23939427 0.31843344 0.17502093 0.22472843 -410.52915 0 785600 -410.52915 -410.52915 0.063787122 -0.0062114751 0.083885151 0.11368769 -410.52915 0 785700 -410.52915 -410.52915 0.021548825 0.027418435 0.018736926 0.018491114 -410.52915 0 785800 -410.52915 -410.52915 1.7002045e-06 4.9277601e-05 -3.0648093e-05 -1.3528895e-05 -410.52915 0 785900 -410.52915 -410.52915 3.5769528e-08 4.2088864e-07 1.1879074e-07 -4.323708e-07 -410.52915 0 785996 -410.52915 -410.52915 -1.782324e-08 -1.089159e-07 3.3807973e-08 2.1638205e-08 -410.52915 0 Loop time of 1.24876 on 1 procs for 998 steps with 116 atoms 67.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.526957374 -410.52914722 -410.52914722 Force two-norm initial, final = 0.610978 9.95761e-11 Force max component initial, final = 0.50099 9.31429e-11 Final line search alpha, max atom move = 1 9.31429e-11 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0772 | 1.0772 | 1.0772 | 0.0 | 86.26 Neigh | 0.017877 | 0.017877 | 0.017877 | 0.0 | 1.43 Comm | 0.042463 | 0.042463 | 0.042463 | 0.0 | 3.40 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.00099897 | 0.00099897 | 0.00099897 | 0.0 | 0.08 Other | | 0.11 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 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 : 785996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785996 -410.56395 -410.56395 -91.203576 -277.12028 326.43193 -322.92238 -410.56395 0 786000 -410.56452 -410.56452 73.656098 19.283792 101.89503 99.789472 -410.56452 0 786100 -410.56472 -410.56472 -4.5290802 6.7236684 -23.787609 3.4766998 -410.56472 0 786200 -410.56472 -410.56472 0.22438415 0.055980485 -0.59039528 1.2075673 -410.56472 0 786300 -410.56472 -410.56472 0.16332224 0.3065762 0.23555401 -0.052163487 -410.56472 0 786400 -410.56472 -410.56472 -0.14201519 0.36243084 -0.38846345 -0.40001297 -410.56472 0 786500 -410.56472 -410.56472 0.0013217374 0.0088650013 -0.012575518 0.0076757288 -410.56472 0 786600 -410.56472 -410.56472 0.00012559168 0.0043630722 -0.0021513768 -0.0018349203 -410.56472 0 786700 -410.56472 -410.56472 1.4246358e-05 0.00062157515 -0.0010048618 0.00042602574 -410.56472 0 786789 -410.56472 -410.56472 -2.8715831e-09 1.4061371e-07 -2.2716273e-07 7.7934272e-08 -410.56472 0 Loop time of 1.27802 on 1 procs for 793 steps with 116 atoms 51.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.563952234 -410.564719427 -410.564719427 Force two-norm initial, final = 0.471446 3.60206e-10 Force max component initial, final = 0.279137 1.9418e-10 Final line search alpha, max atom move = 1 1.9418e-10 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0844 | 1.0844 | 1.0844 | 0.0 | 84.85 Neigh | 0.031265 | 0.031265 | 0.031265 | 0.0 | 2.45 Comm | 0.037047 | 0.037047 | 0.037047 | 0.0 | 2.90 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00083065 | 0.00083065 | 0.00083065 | 0.0 | 0.06 Other | | 0.1244 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 786789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786789 -410.57387 -410.57387 -21.331863 -341.85782 355.64435 -77.782114 -410.57387 0 786800 -410.57402 -410.57402 5.270356 -7.1292454 9.6154226 13.324891 -410.57402 0 786900 -410.57403 -410.57403 -0.57529647 -0.26104038 -0.61156834 -0.8532807 -410.57403 0 787000 -410.57403 -410.57403 -0.066534621 -0.21233065 -0.24207088 0.25479767 -410.57403 0 787100 -410.57403 -410.57403 -0.010224752 -0.056876296 0.045821491 -0.019619451 -410.57403 0 787200 -410.57403 -410.57403 -0.0055311453 -0.010533631 -0.0090352585 0.0029754535 -410.57403 0 787300 -410.57403 -410.57403 -2.3311042e-07 -3.4231202e-07 -1.9250029e-07 -1.6451895e-07 -410.57403 0 787349 -410.57403 -410.57403 -7.1039025e-09 1.0856154e-08 -1.3866024e-08 -1.8301838e-08 -410.57403 0 Loop time of 0.484369 on 1 procs for 560 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 = -410.573873502 -410.574025821 -410.574025821 Force two-norm initial, final = 0.428367 3.50673e-11 Force max component initial, final = 0.304097 1.56495e-11 Final line search alpha, max atom move = 1 1.56495e-11 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42688 | 0.42688 | 0.42688 | 0.0 | 88.13 Neigh | 0.0037942 | 0.0037942 | 0.0037942 | 0.0 | 0.78 Comm | 0.0128 | 0.0128 | 0.0128 | 0.0 | 2.64 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00048518 | 0.00048518 | 0.00048518 | 0.0 | 0.10 Other | | 0.0403 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 787349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787349 -410.56095 -410.56095 33.042369 -383.92676 365.3598 117.69406 -410.56095 0 787400 -410.56114 -410.56114 1.2945671 1.0884118 3.1365035 -0.34121402 -410.56114 0 787500 -410.56115 -410.56115 0.95372523 1.1894768 -0.024926953 1.6966259 -410.56115 0 787600 -410.56115 -410.56115 1.0556402 -0.05506749 1.4800185 1.7419695 -410.56115 0 787700 -410.56115 -410.56115 0.39801169 0.57811184 0.27909648 0.33682674 -410.56115 0 787800 -410.56115 -410.56115 -0.0057327723 -0.025988138 0.0094531614 -0.00066334037 -410.56115 0 787900 -410.56115 -410.56115 0.00038953092 -0.0012383149 0.0014288742 0.00097803347 -410.56115 0 788000 -410.56115 -410.56115 3.1358207e-06 7.2970268e-07 1.0828201e-05 -2.1504418e-06 -410.56115 0 788100 -410.56115 -410.56115 6.373049e-08 -1.1551821e-06 2.3854303e-07 1.1078305e-06 -410.56115 0 788190 -410.56115 -410.56115 -2.1019429e-09 -4.839938e-09 -2.2652759e-09 7.9938525e-10 -410.56115 0 Loop time of 0.827872 on 1 procs for 841 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 = -410.560945594 -410.561146045 -410.561146045 Force two-norm initial, final = 0.466157 7.35753e-12 Force max component initial, final = 0.328275 4.13984e-12 Final line search alpha, max atom move = 1 4.13984e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7197 | 0.7197 | 0.7197 | 0.0 | 86.93 Neigh | 0.012996 | 0.012996 | 0.012996 | 0.0 | 1.57 Comm | 0.021091 | 0.021091 | 0.021091 | 0.0 | 2.55 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.09 Other | | 0.0732 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 31 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 788190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788190 -410.53169 -410.53169 69.527535 -396.35962 354.34251 250.59971 -410.53169 0 788200 -410.53214 -410.53214 15.114096 92.142 -93.182652 46.382938 -410.53214 0 788300 -410.5322 -410.5322 -0.86118408 -2.5856885 -0.023352839 0.025489115 -410.5322 0 788400 -410.5322 -410.5322 -0.91535715 -0.49745647 -1.258531 -0.99008403 -410.5322 0 788500 -410.5322 -410.5322 -0.29387775 -0.68779061 -0.071258449 -0.12258419 -410.5322 0 788600 -410.5322 -410.5322 -0.020151102 0.076154373 -0.037287381 -0.099320299 -410.5322 0 788700 -410.5322 -410.5322 -0.032557492 -0.067501117 -0.0065387014 -0.023632657 -410.5322 0 788783 -410.5322 -410.5322 0.0013696333 0.0045772105 -0.0028983887 0.0024300782 -410.5322 0 Loop time of 0.491708 on 1 procs for 593 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.531689347 -410.532203053 -410.532203053 Force two-norm initial, final = 0.510157 1.00192e-05 Force max component initial, final = 0.338913 3.91534e-06 Final line search alpha, max atom move = 1 3.91534e-06 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42786 | 0.42786 | 0.42786 | 0.0 | 87.02 Neigh | 0.0070741 | 0.0070741 | 0.0070741 | 0.0 | 1.44 Comm | 0.013713 | 0.013713 | 0.013713 | 0.0 | 2.79 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.10 Other | | 0.04244 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 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 : 788783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788783 -410.49317 -410.49317 94.381491 -370.30666 324.75576 328.69537 -410.49317 0 788800 -410.49388 -410.49388 -30.462873 -22.885094 -22.070295 -46.43323 -410.49388 0 788900 -410.49394 -410.49394 0.3608712 0.54935226 0.31521452 0.21804681 -410.49394 0 789000 -410.49394 -410.49394 -0.0067253751 0.027823138 -0.016571161 -0.031428103 -410.49394 0 789100 -410.49394 -410.49394 0.010566555 0.022480499 0.049237381 -0.040018215 -410.49394 0 789200 -410.49394 -410.49394 -0.0036304583 -0.004258963 -0.0030954765 -0.0035369355 -410.49394 0 789300 -410.49394 -410.49394 -1.2942126e-05 -9.5491808e-05 -4.8859921e-05 0.00010552535 -410.49394 0 789400 -410.49394 -410.49394 -6.7673535e-07 -1.4069126e-06 -9.9188125e-07 3.685878e-07 -410.49394 0 789459 -410.49394 -410.49394 4.5137909e-08 3.4333835e-08 4.5470637e-08 5.5609255e-08 -410.49394 0 Loop time of 0.771358 on 1 procs for 676 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.493170146 -410.493944303 -410.493944303 Force two-norm initial, final = 0.51895 7.31899e-11 Force max component initial, final = 0.316652 4.75472e-11 Final line search alpha, max atom move = 1 4.75472e-11 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65362 | 0.65362 | 0.65362 | 0.0 | 84.74 Neigh | 0.014611 | 0.014611 | 0.014611 | 0.0 | 1.89 Comm | 0.021298 | 0.021298 | 0.021298 | 0.0 | 2.76 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.08 Other | | 0.08107 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 789459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789459 -410.45185 -410.45185 119.72608 -288.604 281.80838 365.97386 -410.45185 0 789500 -410.45268 -410.45268 -10.863748 -27.7618 -7.9764835 3.1470396 -410.45268 0 789600 -410.45271 -410.45271 0.67446198 0.49870021 1.4084119 0.11627381 -410.45271 0 789700 -410.45271 -410.45271 1.0642076 1.3579201 1.6485945 0.18610821 -410.45271 0 789800 -410.45271 -410.45271 0.52597216 0.5235395 0.26847819 0.78589877 -410.45271 0 789900 -410.45271 -410.45271 0.15199637 0.10827344 0.16734559 0.18037008 -410.45271 0 790000 -410.45271 -410.45271 -0.00032826442 -0.0012457765 0.0017677095 -0.0015067262 -410.45271 0 790079 -410.45271 -410.45271 -4.7108833e-06 -3.0368013e-07 1.7908184e-06 -1.5619788e-05 -410.45271 0 Loop time of 0.487515 on 1 procs for 620 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.451845152 -410.452708539 -410.452708539 Force two-norm initial, final = 0.481553 1.71364e-08 Force max component initial, final = 0.312968 1.33563e-08 Final line search alpha, max atom move = 1 1.33563e-08 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40836 | 0.40836 | 0.40836 | 0.0 | 83.76 Neigh | 0.017483 | 0.017483 | 0.017483 | 0.0 | 3.59 Comm | 0.015865 | 0.015865 | 0.015865 | 0.0 | 3.25 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00054979 | 0.00054979 | 0.00054979 | 0.0 | 0.11 Other | | 0.04515 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3618 ave 3618 max 3618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 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 : 790079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790079 -410.41287 -410.41287 149.27944 -153.3877 230.94886 370.27716 -410.41287 0 790100 -410.41359 -410.41359 -24.759207 -25.855858 -27.463366 -20.958396 -410.41359 0 790200 -410.41366 -410.41366 12.453529 21.695353 5.7934999 9.8717345 -410.41366 0 790300 -410.41366 -410.41366 -0.23395014 -0.41764074 -0.31076412 0.026554444 -410.41366 0 790400 -410.41366 -410.41366 -0.06030966 -0.085596116 -0.10974891 0.01441604 -410.41366 0 790500 -410.41366 -410.41366 -0.046858429 -0.031068416 -0.061394573 -0.048112297 -410.41366 0 790591 -410.41366 -410.41366 4.6007517e-05 6.8453083e-05 4.6190972e-05 2.3378495e-05 -410.41366 0 Loop time of 0.426976 on 1 procs for 512 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.412868031 -410.413658765 -410.413658765 Force two-norm initial, final = 0.412602 7.36608e-08 Force max component initial, final = 0.316675 5.85583e-08 Final line search alpha, max atom move = 1 5.85583e-08 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35668 | 0.35668 | 0.35668 | 0.0 | 83.54 Neigh | 0.015489 | 0.015489 | 0.015489 | 0.0 | 3.63 Comm | 0.013461 | 0.013461 | 0.013461 | 0.0 | 3.15 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.12 Other | | 0.04074 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 790591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790591 -410.38005 -410.38005 167.84406 -10.782676 174.49079 339.82406 -410.38005 0 790600 -410.38054 -410.38054 -61.591984 -130.70072 44.420127 -98.495362 -410.38054 0 790700 -410.38065 -410.38065 -2.7965233 -4.9630863 1.1608032 -4.5872868 -410.38065 0 790800 -410.38065 -410.38065 -1.5353376 -1.1211966 -2.7952216 -0.68959473 -410.38065 0 790900 -410.38065 -410.38065 -0.49348801 -0.15790085 -0.29798537 -1.0245778 -410.38065 0 791000 -410.38065 -410.38065 0.027263516 0.060742937 -0.054403089 0.0754507 -410.38065 0 791100 -410.38065 -410.38065 0.010813943 0.03007931 0.0019651989 0.00039732122 -410.38065 0 791200 -410.38065 -410.38065 0.0083121128 -0.0047118094 -0.010755246 0.040403394 -410.38065 0 791259 -410.38065 -410.38065 -0.0088237081 -0.012204207 0.00083853513 -0.015105453 -410.38065 0 Loop time of 0.859074 on 1 procs for 668 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 = -410.380051525 -410.380649118 -410.380649118 Force two-norm initial, final = 0.341926 2.5169e-05 Force max component initial, final = 0.290663 1.292e-05 Final line search alpha, max atom move = 1 1.292e-05 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69352 | 0.69352 | 0.69352 | 0.0 | 80.73 Neigh | 0.01474 | 0.01474 | 0.01474 | 0.0 | 1.72 Comm | 0.036873 | 0.036873 | 0.036873 | 0.0 | 4.29 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.07 Other | | 0.1132 | | | 13.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 791259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791259 -410.35629 -410.35629 151.72836 74.915522 111.72352 268.54604 -410.35629 0 791300 -410.35661 -410.35661 2.7428889 -19.372128 -3.9316646 31.53246 -410.35661 0 791400 -410.35663 -410.35663 1.245643 3.0850838 0.30862896 0.34321628 -410.35663 0 791500 -410.35663 -410.35663 0.70726866 0.45509341 1.0676866 0.59902596 -410.35663 0 791600 -410.35663 -410.35663 0.42752109 0.38056818 0.76954767 0.13244741 -410.35663 0 791700 -410.35663 -410.35663 -0.031660686 -0.014349376 -0.06453914 -0.016093543 -410.35663 0 791800 -410.35663 -410.35663 -0.0001706264 -0.00033848388 -0.00016112621 -1.2269106e-05 -410.35663 0 791900 -410.35663 -410.35663 -3.4374155e-06 -3.7986093e-06 -5.5792291e-06 -9.3440811e-07 -410.35663 0 792000 -410.35663 -410.35663 1.1630097e-07 -3.283168e-07 1.7048825e-07 5.0673145e-07 -410.35663 0 792050 -410.35663 -410.35663 4.3374082e-09 2.1178935e-09 1.2119824e-08 -1.225493e-09 -410.35663 0 Loop time of 0.604696 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 = -410.356294013 -410.356626836 -410.356626836 Force two-norm initial, final = 0.266885 2.05191e-11 Force max component initial, final = 0.229725 1.03692e-11 Final line search alpha, max atom move = 1 1.03692e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50833 | 0.50833 | 0.50833 | 0.0 | 84.06 Neigh | 0.020068 | 0.020068 | 0.020068 | 0.0 | 3.32 Comm | 0.019098 | 0.019098 | 0.019098 | 0.0 | 3.16 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.03 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.12 Other | | 0.05634 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 792050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792050 -410.34376 -410.34376 89.887677 69.747904 41.840943 158.07418 -410.34376 0 792100 -410.34385 -410.34385 -2.8799271 -6.5572541 -4.1052581 2.0227308 -410.34385 0 792200 -410.34386 -410.34386 0.54275424 1.3537268 1.0232204 -0.74868444 -410.34386 0 792300 -410.34386 -410.34386 0.10418696 0.26998203 0.16664928 -0.12407043 -410.34386 0 792400 -410.34386 -410.34386 0.039525898 0.075016544 0.038064234 0.0054969164 -410.34386 0 792500 -410.34386 -410.34386 -0.00019775421 0.00090421512 -0.00051185929 -0.00098561847 -410.34386 0 792600 -410.34386 -410.34386 1.2175716e-07 1.9629053e-06 7.5301873e-07 -2.3506526e-06 -410.34386 0 792665 -410.34386 -410.34386 -2.1900369e-08 -1.8126067e-08 -3.6230083e-08 -1.1344958e-08 -410.34386 0 Loop time of 0.453515 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 = -410.343763519 -410.343856733 -410.343856733 Force two-norm initial, final = 0.156044 5.05782e-11 Force max component initial, final = 0.135239 3.09993e-11 Final line search alpha, max atom move = 1 3.09993e-11 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38944 | 0.38944 | 0.38944 | 0.0 | 85.87 Neigh | 0.0067561 | 0.0067561 | 0.0067561 | 0.0 | 1.49 Comm | 0.014032 | 0.014032 | 0.014032 | 0.0 | 3.09 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00052547 | 0.00052547 | 0.00052547 | 0.0 | 0.12 Other | | 0.04265 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 792665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792665 -410.34325 -410.34325 -0.84904495 6.0490796 -31.694567 23.098353 -410.34325 0 792700 -410.34327 -410.34327 -1.5820197 1.1220462 0.3997395 -6.2678447 -410.34327 0 792800 -410.34327 -410.34327 -0.5291945 -2.20575 -0.17908523 0.7972517 -410.34327 0 792900 -410.34327 -410.34327 -0.40371785 -1.0312222 0.27413033 -0.45406171 -410.34327 0 793000 -410.34327 -410.34327 -0.12558085 -0.38002022 0.10524229 -0.10196463 -410.34327 0 793100 -410.34327 -410.34327 -0.0048562421 -0.0048634659 -0.004599779 -0.0051054814 -410.34327 0 793200 -410.34327 -410.34327 2.5900217e-07 -6.5423407e-06 5.9994561e-06 1.3198911e-06 -410.34327 0 793238 -410.34327 -410.34327 -3.0213208e-09 8.1918964e-09 -2.9552458e-08 1.2296599e-08 -410.34327 0 Loop time of 0.610289 on 1 procs for 573 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 = -410.343254404 -410.343268955 -410.343268955 Force two-norm initial, final = 0.0382124 3.12952e-11 Force max component initial, final = 0.0271178 2.52855e-11 Final line search alpha, max atom move = 1 2.52855e-11 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51264 | 0.51264 | 0.51264 | 0.0 | 84.00 Neigh | 0.0015793 | 0.0015793 | 0.0015793 | 0.0 | 0.26 Comm | 0.051167 | 0.051167 | 0.051167 | 0.0 | 8.38 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00054908 | 0.00054908 | 0.00054908 | 0.0 | 0.09 Other | | 0.04426 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 793238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793238 -410.35373 -410.35373 -86.398222 -39.470883 -102.03592 -117.68786 -410.35373 0 793300 -410.35387 -410.35387 1.4471805 0.34357662 7.0468973 -3.0489323 -410.35387 0 793400 -410.35388 -410.35388 1.1763165 1.0847456 -0.84872778 3.2929318 -410.35388 0 793500 -410.35388 -410.35388 0.0013406828 -0.010154924 0.0076968169 0.0064801558 -410.35388 0 793600 -410.35388 -410.35388 5.4678531e-06 1.6255427e-05 3.9634482e-07 -2.4821272e-07 -410.35388 0 793609 -410.35388 -410.35388 -2.9609646e-05 -0.00045131368 0.00063719691 -0.00027471216 -410.35388 0 Loop time of 0.390701 on 1 procs for 371 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 = -410.353728582 -410.353879112 -410.353879112 Force two-norm initial, final = 0.147788 7.67574e-07 Force max component initial, final = 0.100693 5.45156e-07 Final line search alpha, max atom move = 1 5.45156e-07 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35046 | 0.35046 | 0.35046 | 0.0 | 89.70 Neigh | 0.0040834 | 0.0040834 | 0.0040834 | 0.0 | 1.05 Comm | 0.0087452 | 0.0087452 | 0.0087452 | 0.0 | 2.24 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.02 Modify | 0.00035763 | 0.00035763 | 0.00035763 | 0.0 | 0.09 Other | | 0.02698 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3605 ave 3605 max 3605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 793609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793609 -410.37321 -410.37321 -142.58627 -10.960467 -165.17858 -251.61975 -410.37321 0 793700 -410.37364 -410.37364 0.46885911 4.9175948 0.73194809 -4.2429656 -410.37364 0 793800 -410.37365 -410.37365 1.1160696 0.17605547 3.2289758 -0.056822393 -410.37365 0 793900 -410.37365 -410.37365 0.061403346 0.13384537 0.039446821 0.01091785 -410.37365 0 794000 -410.37365 -410.37365 0.016913566 0.014189713 0.01855748 0.017993504 -410.37365 0 794100 -410.37365 -410.37365 1.9747561e-05 -3.9907571e-05 -6.2483309e-05 0.00016163356 -410.37365 0 794200 -410.37365 -410.37365 2.3219408e-08 -2.1942115e-08 2.4552923e-08 6.7047415e-08 -410.37365 0 794242 -410.37365 -410.37365 1.3141847e-09 -2.7004479e-09 2.0518138e-09 4.591188e-09 -410.37365 0 Loop time of 0.470448 on 1 procs for 633 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 = -410.37320892 -410.373648494 -410.373648494 Force two-norm initial, final = 0.27184 5.92686e-12 Force max component initial, final = 0.21527 3.9279e-12 Final line search alpha, max atom move = 1 3.9279e-12 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39053 | 0.39053 | 0.39053 | 0.0 | 83.01 Neigh | 0.021528 | 0.021528 | 0.021528 | 0.0 | 4.58 Comm | 0.015308 | 0.015308 | 0.015308 | 0.0 | 3.25 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00054526 | 0.00054526 | 0.00054526 | 0.0 | 0.12 Other | | 0.04242 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 55 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 : 794242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794242 -410.3998 -410.3998 -171.15214 79.409563 -222.4553 -370.41069 -410.3998 0 794300 -410.40056 -410.40056 -12.43661 -17.539219 5.143797 -24.914408 -410.40056 0 794400 -410.40059 -410.40059 -1.3362671 -1.5571855 -0.43994894 -2.0116668 -410.40059 0 794500 -410.40059 -410.40059 -0.93903538 -1.1340943 -0.55980572 -1.1232061 -410.40059 0 794600 -410.40059 -410.40059 -0.056139389 -1.1622956 0.30628762 0.68758984 -410.40059 0 794700 -410.40059 -410.40059 0.028237432 -0.045093767 0.047829871 0.081976192 -410.40059 0 794800 -410.40059 -410.40059 -7.6853931e-06 -9.2820673e-06 -1.1085797e-05 -2.6883154e-06 -410.40059 0 794900 -410.40059 -410.40059 4.3214727e-08 -1.3920335e-07 2.5375217e-07 1.5095364e-08 -410.40059 0 794959 -410.40059 -410.40059 1.736532e-10 -9.1204356e-09 4.9240645e-09 4.7173308e-09 -410.40059 0 Loop time of 0.557211 on 1 procs for 717 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.399795368 -410.400589376 -410.400589376 Force two-norm initial, final = 0.391539 1.14766e-11 Force max component initial, final = 0.316865 7.80013e-12 Final line search alpha, max atom move = 1 7.80013e-12 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46058 | 0.46058 | 0.46058 | 0.0 | 82.66 Neigh | 0.024762 | 0.024762 | 0.024762 | 0.0 | 4.44 Comm | 0.017995 | 0.017995 | 0.017995 | 0.0 | 3.23 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.11 Other | | 0.05309 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 794959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794959 -410.43138 -410.43138 -181.77752 184.49471 -275.5834 -454.24386 -410.43138 0 795000 -410.43237 -410.43237 22.339243 62.097619 41.326304 -36.406195 -410.43237 0 795100 -410.43247 -410.43247 -1.5538043 -1.437309 -1.7491958 -1.474908 -410.43247 0 795200 -410.43247 -410.43247 0.54902717 -0.28887644 0.32993324 1.6060247 -410.43247 0 795300 -410.43247 -410.43247 0.0026676919 0.0015990773 0.0064056536 -1.6552077e-06 -410.43247 0 795354 -410.43247 -410.43247 -3.5346801e-05 -0.000986065 -0.00090069885 0.0017807234 -410.43247 0 Loop time of 0.634317 on 1 procs for 395 steps with 116 atoms 51.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.431382023 -410.432474912 -410.432474912 Force two-norm initial, final = 0.4965 1.92849e-06 Force max component initial, final = 0.388525 1.52322e-06 Final line search alpha, max atom move = 1 1.52322e-06 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54993 | 0.54993 | 0.54993 | 0.0 | 86.70 Neigh | 0.026102 | 0.026102 | 0.026102 | 0.0 | 4.11 Comm | 0.011193 | 0.011193 | 0.011193 | 0.0 | 1.76 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.01 Modify | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.06 Other | | 0.04661 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 795354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795354 -410.46448 -410.46448 -175.02858 269.51111 -322.82759 -471.76924 -410.46448 0 795400 -410.46555 -410.46555 -20.63841 -55.028278 9.9103298 -16.797281 -410.46555 0 795500 -410.46563 -410.46563 3.2700745 3.4089017 0.28065507 6.1206668 -410.46563 0 795600 -410.46563 -410.46563 -0.47160784 -1.7746663 -0.078643701 0.43848649 -410.46563 0 795700 -410.46563 -410.46563 -0.16552479 0.28610268 -0.40174484 -0.3809322 -410.46563 0 795800 -410.46563 -410.46563 0.00068157399 -0.0017467213 0.0022426717 0.0015487715 -410.46563 0 795900 -410.46563 -410.46563 1.1634095e-05 -0.0001498562 0.00018666234 -1.9038571e-06 -410.46563 0 796000 -410.46563 -410.46563 1.1769427e-08 6.0644968e-08 4.5708391e-08 -7.1045077e-08 -410.46563 0 796100 -410.46563 -410.46563 -3.0036653e-10 3.3617247e-09 -1.4800252e-08 1.0537428e-08 -410.46563 0 Loop time of 0.720501 on 1 procs for 746 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.464475781 -410.465627928 -410.465627928 Force two-norm initial, final = 0.554093 1.65077e-11 Force max component initial, final = 0.403452 1.26572e-11 Final line search alpha, max atom move = 1 1.26572e-11 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59203 | 0.59203 | 0.59203 | 0.0 | 82.17 Neigh | 0.037513 | 0.037513 | 0.037513 | 0.0 | 5.21 Comm | 0.019486 | 0.019486 | 0.019486 | 0.0 | 2.70 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00073028 | 0.00073028 | 0.00073028 | 0.0 | 0.10 Other | | 0.07061 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3596 ave 3596 max 3596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 796100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796100 -410.4933 -410.4933 -142.45471 328.311 -358.96424 -396.71089 -410.4933 0 796200 -410.49414 -410.49414 -13.110562 -21.957266 -4.3342194 -13.040202 -410.49414 0 796300 -410.49415 -410.49415 -0.13264123 0.19593801 0.83780599 -1.4316677 -410.49415 0 796400 -410.49415 -410.49415 0.16617805 -0.07311923 1.1593145 -0.58766107 -410.49415 0 796500 -410.49415 -410.49415 0.63475556 0.68551442 0.59020969 0.62854256 -410.49415 0 796600 -410.49415 -410.49415 -0.0012964566 0.0036327086 -0.0097669777 0.0022448992 -410.49415 0 796646 -410.49415 -410.49415 -0.0040074066 -0.0033411797 -0.0045946773 -0.0040863627 -410.49415 0 Loop time of 0.599375 on 1 procs for 546 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 = -410.493297686 -410.494153806 -410.494153806 Force two-norm initial, final = 0.546366 6.22131e-06 Force max component initial, final = 0.339212 3.92913e-06 Final line search alpha, max atom move = 1 3.92913e-06 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52032 | 0.52032 | 0.52032 | 0.0 | 86.81 Neigh | 0.0239 | 0.0239 | 0.0239 | 0.0 | 3.99 Comm | 0.014201 | 0.014201 | 0.014201 | 0.0 | 2.37 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.08 Other | | 0.04034 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 796646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796646 -410.51019 -410.51019 -76.789345 367.36583 -377.65279 -220.08107 -410.51019 0 796700 -410.51054 -410.51054 8.2811886 18.335407 -0.76109208 7.2692509 -410.51054 0 796800 -410.51055 -410.51055 -2.2959243 -4.7511125 -1.2763902 -0.86027017 -410.51055 0 796900 -410.51055 -410.51055 0.67719843 0.56653277 0.88012229 0.58494022 -410.51055 0 797000 -410.51055 -410.51055 -0.043729659 -0.046593066 -0.04337218 -0.04122373 -410.51055 0 797082 -410.51055 -410.51055 0.0045517865 0.004319176 0.0041352072 0.0052009764 -410.51055 0 Loop time of 0.721428 on 1 procs for 436 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 = -410.510187198 -410.510549657 -410.510549657 Force two-norm initial, final = 0.491786 6.91498e-06 Force max component initial, final = 0.322877 4.44688e-06 Final line search alpha, max atom move = 1 4.44688e-06 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59625 | 0.59625 | 0.59625 | 0.0 | 82.65 Neigh | 0.012641 | 0.012641 | 0.012641 | 0.0 | 1.75 Comm | 0.02363 | 0.02363 | 0.02363 | 0.0 | 3.28 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.01 Modify | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.07 Other | | 0.08836 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 797082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797082 -410.50729 -410.50729 17.719095 379.40519 -374.1771 47.929195 -410.50729 0 797100 -410.50743 -410.50743 8.1467231 6.7047605 9.1882259 8.5471829 -410.50743 0 797200 -410.50744 -410.50744 2.2891505 4.3588309 -0.76650224 3.2751229 -410.50744 0 797300 -410.50744 -410.50744 1.2487982 0.6360384 2.5147219 0.59563442 -410.50744 0 797400 -410.50744 -410.50744 0.63555314 1.1135547 0.14937891 0.64372581 -410.50744 0 797500 -410.50744 -410.50744 -1.9727812 -2.3060539 -1.8558427 -1.756447 -410.50744 0 797600 -410.50744 -410.50744 -5.1612021e-05 -0.00016464284 -0.0001606254 0.00017043218 -410.50744 0 797652 -410.50744 -410.50744 6.0196965e-06 -4.2335614e-05 -2.4323445e-05 8.4718148e-05 -410.50744 0 Loop time of 0.78135 on 1 procs for 570 steps with 116 atoms 55.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.507289495 -410.507444275 -410.507444275 Force two-norm initial, final = 0.45816 9.31338e-08 Force max component initial, final = 0.324354 7.24248e-08 Final line search alpha, max atom move = 1 7.24248e-08 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67694 | 0.67694 | 0.67694 | 0.0 | 86.64 Neigh | 0.007148 | 0.007148 | 0.007148 | 0.0 | 0.91 Comm | 0.029486 | 0.029486 | 0.029486 | 0.0 | 3.77 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00052452 | 0.00052452 | 0.00052452 | 0.0 | 0.07 Other | | 0.06714 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 797652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797652 -410.47905 -410.47905 130.53654 358.25811 -346.68215 380.03365 -410.47905 0 797700 -410.47982 -410.47982 22.133475 -6.7943087 44.823408 28.371326 -410.47982 0 797800 -410.47987 -410.47987 1.3705077 0.75014986 1.0684071 2.292966 -410.47987 0 797900 -410.47987 -410.47987 0.69339376 0.78844334 0.13856926 1.1531687 -410.47987 0 798000 -410.47987 -410.47987 1.5667568 0.22369091 2.2204639 2.2561158 -410.47987 0 798100 -410.47987 -410.47987 0.31615735 0.69123357 -0.032633008 0.28987149 -410.47987 0 798200 -410.47987 -410.47987 0.30270025 0.53858782 0.17065806 0.19885486 -410.47987 0 798300 -410.47987 -410.47987 0.17001153 -0.076858801 0.30812243 0.27877095 -410.47987 0 798400 -410.47987 -410.47987 0.052208906 0.048087925 0.51535899 -0.4068202 -410.47987 0 798500 -410.47987 -410.47987 -0.021161793 -0.019819102 0.010560333 -0.054226609 -410.47987 0 798600 -410.47987 -410.47987 -0.0006700652 -0.0012494347 -0.00041239965 -0.00034836121 -410.47987 0 798700 -410.47987 -410.47987 -1.7560752e-08 -4.588777e-06 5.8943356e-07 3.9466612e-06 -410.47987 0 798772 -410.47987 -410.47987 -6.9879731e-08 2.1607886e-07 -3.6135255e-07 -6.4365499e-08 -410.47987 0 Loop time of 1.16445 on 1 procs for 1120 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.479049856 -410.479872062 -410.479872062 Force two-norm initial, final = 0.545842 3.84176e-10 Force max component initial, final = 0.324896 3.09059e-10 Final line search alpha, max atom move = 1 3.09059e-10 Iterations, force evaluations = 1120 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98822 | 0.98822 | 0.98822 | 0.0 | 84.87 Neigh | 0.027336 | 0.027336 | 0.027336 | 0.0 | 2.35 Comm | 0.028629 | 0.028629 | 0.028629 | 0.0 | 2.46 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.02 Modify | 0.0011289 | 0.0011289 | 0.0011289 | 0.0 | 0.10 Other | | 0.1189 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 798772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798772 -410.42451 -410.42451 243.93511 303.59435 -298.32845 726.53943 -410.42451 0 798800 -410.42686 -410.42686 -82.152482 -60.470643 -22.183527 -163.80328 -410.42686 0 798900 -410.42707 -410.42707 -21.308226 -35.819156 -5.4113704 -22.694153 -410.42707 0 799000 -410.4271 -410.4271 0.63244125 -2.2054871 -1.7086715 5.8114823 -410.4271 0 799100 -410.4271 -410.4271 0.97397488 1.8086682 0.4431437 0.67011273 -410.4271 0 799200 -410.4271 -410.4271 -0.0024196815 -0.011308362 -0.032204907 0.036254225 -410.4271 0 799300 -410.4271 -410.4271 0.00097296146 0.001076997 0.0028755661 -0.0010336787 -410.4271 0 799400 -410.4271 -410.4271 3.305989e-06 3.2642872e-06 2.1151413e-06 4.5385387e-06 -410.4271 0 799500 -410.4271 -410.4271 8.8703779e-08 3.0970596e-08 1.4661725e-07 8.8523495e-08 -410.4271 0 799529 -410.4271 -410.4271 -2.2861465e-08 -2.1508227e-08 -1.6927627e-08 -3.014854e-08 -410.4271 0 Loop time of 0.998652 on 1 procs for 757 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 = -410.424506515 -410.42709885 -410.42709885 Force two-norm initial, final = 0.746194 4.11191e-11 Force max component initial, final = 0.621194 2.57724e-11 Final line search alpha, max atom move = 1 2.57724e-11 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78475 | 0.78475 | 0.78475 | 0.0 | 78.58 Neigh | 0.066422 | 0.066422 | 0.066422 | 0.0 | 6.65 Comm | 0.074147 | 0.074147 | 0.074147 | 0.0 | 7.42 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.00085616 | 0.00085616 | 0.00085616 | 0.0 | 0.09 Other | | 0.07231 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 134 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 799529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799529 -410.3477 -410.3477 333.99409 219.65779 -237.37693 1019.7014 -410.3477 0 799600 -410.35255 -410.35255 3.6729296 6.3589937 0.96526011 3.694535 -410.35255 0 799700 -410.35262 -410.35262 -0.30225886 -0.14934321 0.21650031 -0.97393368 -410.35262 0 799800 -410.35262 -410.35262 -0.83830518 -0.29317712 -1.4846689 -0.73706956 -410.35262 0 799900 -410.35262 -410.35262 -0.068435915 0.050379978 -0.21529135 -0.040396375 -410.35262 0 800000 -410.35262 -410.35262 -0.011763067 -0.0092443518 -0.013391979 -0.01265287 -410.35262 0 800100 -410.35262 -410.35262 -0.0036150315 -0.0046608252 -0.0029500089 -0.0032342603 -410.35262 0 800200 -410.35262 -410.35262 -0.00020144274 -0.00010478925 -0.00022122719 -0.00027831176 -410.35262 0 800300 -410.35262 -410.35262 -4.6581836e-09 2.1945731e-07 -2.2835215e-07 -5.0797046e-09 -410.35262 0 800336 -410.35262 -410.35262 -2.1213856e-09 8.9870945e-11 -4.045537e-09 -2.4084906e-09 -410.35262 0 Loop time of 1.05346 on 1 procs for 807 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 = -410.347700569 -410.352624531 -410.352624531 Force two-norm initial, final = 0.956649 7.06893e-12 Force max component initial, final = 0.872024 3.46133e-12 Final line search alpha, max atom move = 1 3.46133e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84391 | 0.84391 | 0.84391 | 0.0 | 80.11 Neigh | 0.060468 | 0.060468 | 0.060468 | 0.0 | 5.74 Comm | 0.040132 | 0.040132 | 0.040132 | 0.0 | 3.81 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00090027 | 0.00090027 | 0.00090027 | 0.0 | 0.09 Other | | 0.1079 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3604 ave 3604 max 3604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 800336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800336 -410.25535 -410.25535 384.48879 117.39143 -172.71572 1208.7906 -410.25535 0 800400 -410.26208 -410.26208 6.27621 2.8012474 9.1979693 6.8294132 -410.26208 0 800500 -410.26222 -410.26222 1.3787099 12.282974 -1.8799155 -6.2669283 -410.26222 0 800600 -410.26222 -410.26222 -1.1659679 -2.9677116 0.92082903 -1.4510211 -410.26222 0 800700 -410.26222 -410.26222 -0.59222647 -0.50786924 -0.68364141 -0.58516877 -410.26222 0 800800 -410.26222 -410.26222 -0.0051319073 -0.0045497738 -0.0076300031 -0.0032159448 -410.26222 0 800900 -410.26222 -410.26222 -4.2343685e-05 -4.7734724e-05 -4.9101703e-05 -3.019463e-05 -410.26222 0 801000 -410.26222 -410.26222 -9.7050983e-06 -1.2948706e-05 -7.5015984e-06 -8.6649908e-06 -410.26222 0 801100 -410.26222 -410.26222 -5.972376e-08 -5.8044034e-08 -1.0103342e-07 -2.0093827e-08 -410.26222 0 801133 -410.26222 -410.26222 8.0458926e-10 7.3745049e-10 7.3951177e-10 9.3680553e-10 -410.26222 0 Loop time of 1.02633 on 1 procs for 797 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 = -410.255351393 -410.262217821 -410.262217821 Force two-norm initial, final = 1.10346 2.92869e-12 Force max component initial, final = 1.03401 8.01143e-13 Final line search alpha, max atom move = 1 8.01143e-13 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83008 | 0.83008 | 0.83008 | 0.0 | 80.88 Neigh | 0.05864 | 0.05864 | 0.05864 | 0.0 | 5.71 Comm | 0.036101 | 0.036101 | 0.036101 | 0.0 | 3.52 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00089836 | 0.00089836 | 0.00089836 | 0.0 | 0.09 Other | | 0.1004 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 801133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801133 -410.15403 -410.15403 405.08572 20.370521 -109.8181 1304.7047 -410.15403 0 801200 -410.16197 -410.16197 67.371316 61.385675 69.027114 71.70116 -410.16197 0 801300 -410.16202 -410.16202 -2.7127301 -6.5359423 2.3085883 -3.9108363 -410.16202 0 801400 -410.16202 -410.16202 0.44679592 1.8520198 1.0656345 -1.5772666 -410.16202 0 801500 -410.16202 -410.16202 -0.093794817 -0.13357303 -0.080158273 -0.067653145 -410.16202 0 801600 -410.16202 -410.16202 -0.00021662104 -0.01635154 0.0057572302 0.0099444467 -410.16202 0 801700 -410.16202 -410.16202 -5.2917961e-05 -0.00028721369 0.00031488514 -0.00018642534 -410.16202 0 801800 -410.16202 -410.16202 -2.9938381e-06 -1.2315406e-05 1.5339729e-05 -1.2005838e-05 -410.16202 0 801900 -410.16202 -410.16202 2.299416e-07 1.3766354e-07 1.7565856e-07 3.7650269e-07 -410.16202 0 802000 -410.16202 -410.16202 3.442764e-09 -3.5548548e-09 7.2108138e-09 6.6723329e-09 -410.16202 0 802006 -410.16202 -410.16202 -7.5717522e-09 -3.4605794e-09 -2.8710483e-08 9.4558055e-09 -410.16202 0 Loop time of 1.5992 on 1 procs for 873 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.15402922 -410.162022418 -410.162022418 Force two-norm initial, final = 1.18259 2.87808e-11 Force max component initial, final = 1.1164 2.45759e-11 Final line search alpha, max atom move = 1 2.45759e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3618 | 1.3618 | 1.3618 | 0.0 | 85.16 Neigh | 0.081506 | 0.081506 | 0.081506 | 0.0 | 5.10 Comm | 0.054692 | 0.054692 | 0.054692 | 0.0 | 3.42 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00098348 | 0.00098348 | 0.00098348 | 0.0 | 0.06 Other | | 0.1 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 77 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 802006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802006 -410.04974 -410.04974 422.06647 -41.588718 -49.634438 1357.4226 -410.04974 0 802100 -410.05817 -410.05817 12.098739 10.981635 12.093206 13.221375 -410.05817 0 802200 -410.05822 -410.05822 0.38714434 0.24737886 0.77337031 0.14068385 -410.05822 0 802300 -410.05822 -410.05822 -0.065389133 -0.10112246 -0.19437292 0.099327986 -410.05822 0 802400 -410.05822 -410.05822 0.010580138 0.14321946 -0.056359512 -0.055119534 -410.05822 0 802500 -410.05822 -410.05822 0.003521142 0.0049118352 0.0031009829 0.0025506078 -410.05822 0 802600 -410.05822 -410.05822 1.442763e-07 1.7248502e-05 -2.1194183e-05 4.3785095e-06 -410.05822 0 802677 -410.05822 -410.05822 -1.6959035e-08 -4.319352e-08 1.1335718e-07 -1.2104077e-07 -410.05822 0 Loop time of 1.04316 on 1 procs for 671 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 = -410.049735778 -410.058221763 -410.058221763 Force two-norm initial, final = 1.22815 1.97507e-10 Force max component initial, final = 1.16189 1.03582e-10 Final line search alpha, max atom move = 1 1.03582e-10 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85009 | 0.85009 | 0.85009 | 0.0 | 81.49 Neigh | 0.08055 | 0.08055 | 0.08055 | 0.0 | 7.72 Comm | 0.036599 | 0.036599 | 0.036599 | 0.0 | 3.51 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 0.07 Other | | 0.07504 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 802677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802677 -409.94853 -409.94853 440.79389 -62.124287 2.7039326 1381.802 -409.94853 0 802700 -409.95614 -409.95614 -52.163556 -134.02969 -85.276091 62.815115 -409.95614 0 802800 -409.95694 -409.95694 -23.777864 -27.124374 -17.692215 -26.517003 -409.95694 0 802900 -409.95695 -409.95695 -2.4002205 -1.0439104 -2.3435076 -3.8132435 -409.95695 0 803000 -409.95695 -409.95695 1.0891238 2.2575204 0.96150728 0.048343715 -409.95695 0 803100 -409.95695 -409.95695 -0.00074834331 -0.00017663672 0.015520553 -0.017588946 -409.95695 0 803185 -409.95695 -409.95695 -0.0014567844 -0.0022595451 8.6599903e-05 -0.0021974081 -409.95695 0 Loop time of 0.71249 on 1 procs for 508 steps with 116 atoms 72.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.948526258 -409.956953105 -409.956953105 Force two-norm initial, final = 1.24741 2.7879e-06 Force max component initial, final = 1.18316 1.93585e-06 Final line search alpha, max atom move = 1 1.93585e-06 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56257 | 0.56257 | 0.56257 | 0.0 | 78.96 Neigh | 0.036697 | 0.036697 | 0.036697 | 0.0 | 5.15 Comm | 0.01728 | 0.01728 | 0.01728 | 0.0 | 2.43 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 0.08 Other | | 0.09525 | | | 13.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3605 ave 3605 max 3605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 803185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803185 -409.85553 -409.85553 437.91432 -70.060601 34.695618 1349.1079 -409.85553 0 803200 -409.86225 -409.86225 -35.701797 -105.49603 54.097568 -55.706928 -409.86225 0 803300 -409.8632 -409.8632 2.342516 5.4109895 1.1567154 0.45984302 -409.8632 0 803400 -409.86321 -409.86321 -0.0021006265 0.35282579 -2.0832496 1.7241219 -409.86321 0 803500 -409.86321 -409.86321 0.096407643 0.47812418 0.4739693 -0.66287055 -409.86321 0 803600 -409.86321 -409.86321 -0.090436903 -0.25360458 0.043050095 -0.06075622 -409.86321 0 803700 -409.86321 -409.86321 0.00015697012 -0.00048697915 -5.5882708e-05 0.0010137722 -409.86321 0 803800 -409.86321 -409.86321 -0.00036735778 -0.00070942746 3.2652949e-05 -0.00042529881 -409.86321 0 803900 -409.86321 -409.86321 -3.0551005e-08 -3.2121969e-06 2.9916062e-06 1.2893771e-07 -409.86321 0 804000 -409.86321 -409.86321 -5.3072694e-09 -5.8093384e-08 3.5610406e-08 6.5611702e-09 -409.86321 0 804051 -409.86321 -409.86321 -1.0041783e-08 -1.1714341e-08 -6.7836501e-09 -1.1627358e-08 -409.86321 0 Loop time of 1.66252 on 1 procs for 866 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 = -409.8555336 -409.863205948 -409.863205948 Force two-norm initial, final = 1.21542 1.56893e-11 Force max component initial, final = 1.15559 1.00397e-11 Final line search alpha, max atom move = 1 1.00397e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4048 | 1.4048 | 1.4048 | 0.0 | 84.50 Neigh | 0.061153 | 0.061153 | 0.061153 | 0.0 | 3.68 Comm | 0.026918 | 0.026918 | 0.026918 | 0.0 | 1.62 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.0010061 | 0.0010061 | 0.0010061 | 0.0 | 0.06 Other | | 0.1685 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3605 ave 3605 max 3605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 804051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804051 -409.85937 -409.85937 20.294963 4.6416387 -11.337961 67.581211 -409.85937 0 804100 -409.85938 -409.85938 0.13295379 0.85701503 -0.15277271 -0.30538095 -409.85938 0 804200 -409.85938 -409.85938 0.12228239 0.12444733 -0.089908737 0.33230857 -409.85938 0 804300 -409.85938 -409.85938 0.10210088 -0.15721033 0.061938169 0.40157481 -409.85938 0 804400 -409.85938 -409.85938 0.0047077549 -0.0086217441 0.0084799772 0.014265031 -409.85938 0 804500 -409.85938 -409.85938 0.00014242596 0.00046922425 0.00057621273 -0.00061815911 -409.85938 0 804600 -409.85938 -409.85938 1.2237279e-08 5.7063188e-09 2.0802063e-09 2.8925313e-08 -409.85938 0 804676 -409.85938 -409.85938 -3.7977357e-08 -5.1736033e-08 -4.9890884e-08 -1.2305154e-08 -409.85938 0 Loop time of 1.13063 on 1 procs for 625 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 = -409.859368892 -409.85938414 -409.85938414 Force two-norm initial, final = 0.0605733 6.33425e-11 Force max component initial, final = 0.0579093 4.43327e-11 Final line search alpha, max atom move = 1 4.43327e-11 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98216 | 0.98216 | 0.98216 | 0.0 | 86.87 Neigh | 0.0041485 | 0.0041485 | 0.0041485 | 0.0 | 0.37 Comm | 0.041591 | 0.041591 | 0.041591 | 0.0 | 3.68 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.06 Other | | 0.1019 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3605 ave 3605 max 3605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 804676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804676 -409.76962 -409.76962 396.96612 -93.925544 42.869915 1241.954 -409.76962 0 804700 -409.7755 -409.7755 -135.45137 -264.03393 -139.9129 -2.407296 -409.7755 0 804800 -409.7759 -409.7759 1.0797368 1.3133508 -1.3437945 3.269654 -409.7759 0 804900 -409.77592 -409.77592 -0.84334981 -1.2374286 0.037850715 -1.3304715 -409.77592 0 805000 -409.77592 -409.77592 -0.31741328 -0.15533765 -0.22485085 -0.57205135 -409.77592 0 805100 -409.77592 -409.77592 0.34080163 0.48798302 0.23881342 0.29560845 -409.77592 0 805200 -409.77592 -409.77592 0.029081318 0.075000822 -0.034506751 0.046749882 -409.77592 0 805300 -409.77592 -409.77592 0.038696171 -0.0021429432 0.095414574 0.022816883 -409.77592 0 805400 -409.77592 -409.77592 -0.00091010567 -0.0040337038 -0.0050919318 0.0063953186 -409.77592 0 805500 -409.77592 -409.77592 -4.841875e-07 3.323747e-05 -8.8222651e-06 -2.5867767e-05 -409.77592 0 805593 -409.77592 -409.77592 1.7049332e-07 1.2142421e-07 1.4526293e-07 2.4479284e-07 -409.77592 0 Loop time of 1.12352 on 1 procs for 917 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.769615937 -409.775918774 -409.775918774 Force two-norm initial, final = 1.11898 2.66033e-10 Force max component initial, final = 1.06423 2.09737e-10 Final line search alpha, max atom move = 1 2.09737e-10 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95693 | 0.95693 | 0.95693 | 0.0 | 85.17 Neigh | 0.058024 | 0.058024 | 0.058024 | 0.0 | 5.16 Comm | 0.039639 | 0.039639 | 0.039639 | 0.0 | 3.53 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00082827 | 0.00082827 | 0.00082827 | 0.0 | 0.07 Other | | 0.06793 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 805593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805593 -409.69824 -409.69824 319.09 -140.84881 29.327795 1068.791 -409.69824 0 805600 -409.70166 -409.70166 -26.011402 -79.273231 -44.423205 45.662232 -409.70166 0 805700 -409.70286 -409.70286 -9.2949608 -12.004614 -8.4897227 -7.3905459 -409.70286 0 805800 -409.70287 -409.70287 1.1544024 1.7336411 1.669 0.060566231 -409.70287 0 805900 -409.70287 -409.70287 0.22247183 -0.696912 0.72181941 0.64250809 -409.70287 0 806000 -409.70287 -409.70287 -0.86263924 -0.36125621 -1.1358647 -1.0907968 -409.70287 0 806100 -409.70287 -409.70287 -0.047843151 -0.064868746 -0.019486911 -0.059173796 -409.70287 0 806200 -409.70287 -409.70287 -0.0033058911 -0.00048755852 -0.0082302375 -0.0011998772 -409.70287 0 806300 -409.70287 -409.70287 0.00020582374 0.00020630925 0.00020589407 0.00020526791 -409.70287 0 806382 -409.70287 -409.70287 -5.0274294e-08 -1.3776155e-08 -1.1197912e-07 -2.5067604e-08 -409.70287 0 Loop time of 0.755171 on 1 procs for 789 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.698235227 -409.702874358 -409.702874358 Force two-norm initial, final = 0.967867 2.17837e-10 Force max component initial, final = 0.916161 9.60105e-11 Final line search alpha, max atom move = 1 9.60105e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61475 | 0.61475 | 0.61475 | 0.0 | 81.41 Neigh | 0.062087 | 0.062087 | 0.062087 | 0.0 | 8.22 Comm | 0.019604 | 0.019604 | 0.019604 | 0.0 | 2.60 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 0.10 Other | | 0.05781 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 806382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806382 -409.63663 -409.63663 253.97139 -145.8435 19.985375 887.77229 -409.63663 0 806400 -409.63952 -409.63952 -27.550808 -66.788986 -69.547667 53.684229 -409.63952 0 806500 -409.63986 -409.63986 3.1888057 -3.6164372 7.0026618 6.1801927 -409.63986 0 806600 -409.63986 -409.63986 -0.033870335 0.063573013 -0.12309106 -0.042092957 -409.63986 0 806700 -409.63986 -409.63986 0.031819884 -0.012893635 0.059083652 0.049269635 -409.63986 0 806800 -409.63986 -409.63986 -5.7942271e-06 -1.6025798e-05 1.1558981e-05 -1.2915865e-05 -409.63986 0 806849 -409.63986 -409.63986 1.3133381e-05 1.3036382e-05 1.1582171e-05 1.4781591e-05 -409.63986 0 Loop time of 0.370509 on 1 procs for 467 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.636631252 -409.639861804 -409.639861804 Force two-norm initial, final = 0.80787 1.98229e-08 Force max component initial, final = 0.761205 1.2673e-08 Final line search alpha, max atom move = 1 1.2673e-08 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29966 | 0.29966 | 0.29966 | 0.0 | 80.88 Neigh | 0.024889 | 0.024889 | 0.024889 | 0.0 | 6.72 Comm | 0.012222 | 0.012222 | 0.012222 | 0.0 | 3.30 Output | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.02 Modify | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.11 Other | | 0.03325 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 65 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 : 806849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806849 -409.58501 -409.58501 213.63609 -95.349648 19.892598 716.36531 -409.58501 0 806900 -409.58711 -409.58711 -1.447601 13.588637 9.0443479 -26.975788 -409.58711 0 807000 -409.58715 -409.58715 -1.0423878 -1.8809122 -1.9400997 0.69384849 -409.58715 0 807100 -409.58715 -409.58715 1.1321881 1.8620834 0.83213146 0.70234953 -409.58715 0 807200 -409.58715 -409.58715 0.0073580903 0.0022989577 0.010126607 0.0096487063 -409.58715 0 807250 -409.58715 -409.58715 -0.021850246 -0.017417287 -0.016229547 -0.031903902 -409.58715 0 Loop time of 0.46295 on 1 procs for 401 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.585005824 -409.587150356 -409.587150356 Force two-norm initial, final = 0.649909 3.41992e-05 Force max component initial, final = 0.614375 2.736e-05 Final line search alpha, max atom move = 1 2.736e-05 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3832 | 0.3832 | 0.3832 | 0.0 | 82.77 Neigh | 0.028109 | 0.028109 | 0.028109 | 0.0 | 6.07 Comm | 0.023175 | 0.023175 | 0.023175 | 0.0 | 5.01 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.01 Modify | 0.00035644 | 0.00035644 | 0.00035644 | 0.0 | 0.08 Other | | 0.02805 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 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 : 807250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807250 -409.54428 -409.54428 179.07265 -29.558017 19.805306 546.97066 -409.54428 0 807300 -409.54554 -409.54554 28.626473 22.57499 24.342627 38.961802 -409.54554 0 807400 -409.54557 -409.54557 2.7921613 2.692325 5.2539728 0.430186 -409.54557 0 807500 -409.54557 -409.54557 2.0545688 4.1955842 1.4974395 0.47068288 -409.54557 0 807600 -409.54557 -409.54557 0.95383015 2.0558508 1.0739975 -0.26835792 -409.54557 0 807700 -409.54557 -409.54557 0.024502939 -0.096617908 0.57092677 -0.40080004 -409.54557 0 807800 -409.54557 -409.54557 -0.23040545 -0.24452369 -0.019946085 -0.42674657 -409.54557 0 807900 -409.54557 -409.54557 -0.02714916 -0.065777834 -0.031160314 0.015490666 -409.54557 0 808000 -409.54557 -409.54557 8.3498064e-05 0.00046315159 -0.0051936144 0.004980957 -409.54557 0 808100 -409.54557 -409.54557 6.2333181e-08 1.3974482e-07 -4.029274e-09 5.1284002e-08 -409.54557 0 808111 -409.54557 -409.54557 -5.7077014e-09 9.6855177e-09 2.5993649e-09 -2.9407987e-08 -409.54557 0 Loop time of 0.73722 on 1 procs for 861 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.544282791 -409.545571409 -409.545571409 Force two-norm initial, final = 0.493682 4.7183e-11 Force max component initial, final = 0.469189 2.52255e-11 Final line search alpha, max atom move = 1 2.52255e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61666 | 0.61666 | 0.61666 | 0.0 | 83.65 Neigh | 0.033032 | 0.033032 | 0.033032 | 0.0 | 4.48 Comm | 0.021171 | 0.021171 | 0.021171 | 0.0 | 2.87 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.03 Modify | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.11 Other | | 0.06534 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3596 ave 3596 max 3596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 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 : 808111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808111 -409.51558 -409.51558 131.27812 8.6541653 13.111042 372.06917 -409.51558 0 808200 -409.5162 -409.5162 -0.28611363 0.23461895 -0.24107975 -0.85188009 -409.5162 0 808300 -409.5162 -409.5162 -0.068825078 0.11124681 -0.03447343 -0.28324862 -409.5162 0 808400 -409.5162 -409.5162 0.091949137 0.082655806 0.11769687 0.075494732 -409.5162 0 808500 -409.5162 -409.5162 0.0033600739 -0.028391374 -0.063838594 0.10231019 -409.5162 0 808600 -409.5162 -409.5162 6.5153292e-05 0.00024431256 -3.651757e-06 -4.5200922e-05 -409.5162 0 808700 -409.5162 -409.5162 1.2678043e-05 7.2347292e-06 1.155553e-05 1.9243869e-05 -409.5162 0 808800 -409.5162 -409.5162 1.0550311e-06 1.1453469e-07 2.3030032e-06 7.4755535e-07 -409.5162 0 808900 -409.5162 -409.5162 5.0199799e-09 -3.3919369e-09 2.4776385e-09 1.5974238e-08 -409.5162 0 808937 -409.5162 -409.5162 2.1612216e-08 1.8707882e-08 2.7282311e-08 1.8846454e-08 -409.5162 0 Loop time of 1.34156 on 1 procs for 826 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 = -409.515581516 -409.516203536 -409.516203536 Force two-norm initial, final = 0.336006 3.68487e-11 Force max component initial, final = 0.319213 2.34094e-11 Final line search alpha, max atom move = 1 2.34094e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1161 | 1.1161 | 1.1161 | 0.0 | 83.19 Neigh | 0.028262 | 0.028262 | 0.028262 | 0.0 | 2.11 Comm | 0.030218 | 0.030218 | 0.030218 | 0.0 | 2.25 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.06 Other | | 0.1661 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3596 ave 3596 max 3596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 808937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808937 -409.50005 -409.50005 69.632096 14.278309 1.0274315 193.59055 -409.50005 0 809000 -409.50023 -409.50023 -4.2124816 -4.9203764 -3.4525622 -4.2645062 -409.50023 0 809100 -409.50023 -409.50023 0.015341394 0.27352281 0.053458474 -0.2809571 -409.50023 0 809200 -409.50023 -409.50023 0.00065495455 -0.00083428354 0.0015227353 0.0012764119 -409.50023 0 809300 -409.50023 -409.50023 3.7340162e-06 0.00015703845 0.00016473801 -0.00031057441 -409.50023 0 809400 -409.50023 -409.50023 -4.0085478e-07 -4.9462011e-07 -2.7564165e-07 -4.3230258e-07 -409.50023 0 809436 -409.50023 -409.50023 -1.1223699e-07 -1.2186644e-07 -8.4987728e-08 -1.2985681e-07 -409.50023 0 Loop time of 0.409966 on 1 procs for 499 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 = -409.500053741 -409.500234658 -409.500234658 Force two-norm initial, final = 0.175678 1.69788e-10 Force max component initial, final = 0.16611 1.11424e-10 Final line search alpha, max atom move = 1 1.11424e-10 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34865 | 0.34865 | 0.34865 | 0.0 | 85.04 Neigh | 0.011798 | 0.011798 | 0.011798 | 0.0 | 2.88 Comm | 0.011756 | 0.011756 | 0.011756 | 0.0 | 2.87 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.11 Other | | 0.03722 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3596 ave 3596 max 3596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 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 : 809436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809436 -409.4986 -409.4986 6.8422386 13.154145 -11.794375 19.166946 -409.4986 0 809500 -409.49861 -409.49861 0.18134201 1.4349348 -0.55283502 -0.33807378 -409.49861 0 809600 -409.49861 -409.49861 -0.10262903 -0.2733857 0.34323633 -0.37773773 -409.49861 0 809700 -409.49861 -409.49861 -0.02403714 -0.3157124 0.21325538 0.030345606 -409.49861 0 809800 -409.49861 -409.49861 0.00059811711 -0.0081334864 0.0087776014 0.0011502363 -409.49861 0 809860 -409.49861 -409.49861 0.013740103 0.018155157 0.010305499 0.012759651 -409.49861 0 Loop time of 0.331648 on 1 procs for 424 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.498599952 -409.498610908 -409.498610908 Force two-norm initial, final = 0.0264384 2.2563e-05 Force max component initial, final = 0.0164473 1.5579e-05 Final line search alpha, max atom move = 1 1.5579e-05 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2864 | 0.2864 | 0.2864 | 0.0 | 86.36 Neigh | 0.0021701 | 0.0021701 | 0.0021701 | 0.0 | 0.65 Comm | 0.010117 | 0.010117 | 0.010117 | 0.0 | 3.05 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.03 Modify | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.13 Other | | 0.03241 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 809860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809860 -409.51122 -409.51122 -55.791843 9.415879 -24.994589 -151.79682 -409.51122 0 809900 -409.51133 -409.51133 4.8968839 8.4819628 -2.5750073 8.7836962 -409.51133 0 810000 -409.51134 -409.51134 0.099255782 -2.283694 1.4077212 1.1737402 -409.51134 0 810100 -409.51134 -409.51134 -0.010407441 -0.0043528313 -0.082798439 0.055928946 -409.51134 0 810200 -409.51134 -409.51134 -0.020777537 -0.03825365 -0.010758765 -0.013320195 -409.51134 0 810300 -409.51134 -409.51134 4.9264203e-06 4.9985371e-06 4.8922547e-06 4.888469e-06 -409.51134 0 810400 -409.51134 -409.51134 -2.7402955e-09 2.3786241e-09 -2.3706264e-09 -8.2288841e-09 -409.51134 0 810419 -409.51134 -409.51134 1.6800662e-08 2.1093077e-08 2.2131512e-08 7.1773974e-09 -409.51134 0 Loop time of 0.548968 on 1 procs for 559 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.511218679 -409.51133719 -409.51133719 Force two-norm initial, final = 0.139586 3.38767e-11 Force max component initial, final = 0.130259 1.89906e-11 Final line search alpha, max atom move = 1 1.89906e-11 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48516 | 0.48516 | 0.48516 | 0.0 | 88.38 Neigh | 0.0071812 | 0.0071812 | 0.0071812 | 0.0 | 1.31 Comm | 0.013379 | 0.013379 | 0.013379 | 0.0 | 2.44 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 0.10 Other | | 0.04261 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3596 ave 3596 max 3596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 810419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810419 -409.53694 -409.53694 -119.07463 4.458142 -38.373089 -323.30895 -409.53694 0 810500 -409.53743 -409.53743 -1.021439 -1.2340696 1.344307 -3.1745545 -409.53743 0 810600 -409.53743 -409.53743 -0.27078711 0.2270534 0.22085594 -1.2602707 -409.53743 0 810700 -409.53743 -409.53743 0.019766233 0.15983486 -0.090151308 -0.010384854 -409.53743 0 810800 -409.53743 -409.53743 -7.0472187e-06 -5.3773737e-05 -0.00011085334 0.00014348542 -409.53743 0 810900 -409.53743 -409.53743 1.3207968e-08 -9.7329922e-09 2.4499874e-08 2.4857023e-08 -409.53743 0 810990 -409.53743 -409.53743 -8.7690986e-10 -1.9142027e-09 -8.1684983e-10 1.0032291e-10 -409.53743 0 Loop time of 0.45386 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 = -409.536935437 -409.537434518 -409.537434518 Force two-norm initial, final = 0.293694 3.27461e-12 Force max component initial, final = 0.27742 1.64229e-12 Final line search alpha, max atom move = 1 1.64229e-12 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37583 | 0.37583 | 0.37583 | 0.0 | 82.81 Neigh | 0.02016 | 0.02016 | 0.02016 | 0.0 | 4.44 Comm | 0.014409 | 0.014409 | 0.014409 | 0.0 | 3.17 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.12 Other | | 0.04284 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15593 ave 15593 max 15593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15593 Ave neighs/atom = 134.422 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 : 810990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810990 -409.57464 -409.57464 -172.74779 24.087252 -47.116763 -495.21386 -409.57464 0 811000 -409.57558 -409.57558 -31.391692 73.200231 44.883944 -212.25925 -409.57558 0 811100 -409.57576 -409.57576 0.7785266 10.295489 0.98715715 -8.9470667 -409.57576 0 811200 -409.57577 -409.57577 -1.5154615 -5.2468542 -0.74937512 1.4498448 -409.57577 0 811300 -409.57577 -409.57577 -1.0968039 -2.4467869 -0.58108376 -0.2625411 -409.57577 0 811400 -409.57577 -409.57577 0.38410072 -0.2498528 0.10094886 1.3012061 -409.57577 0 811500 -409.57577 -409.57577 0.09987121 0.039211894 0.029674555 0.23072718 -409.57577 0 811600 -409.57577 -409.57577 0.0023870022 0.0055356507 -0.00081644288 0.0024417989 -409.57577 0 811700 -409.57577 -409.57577 0.0029121232 0.0020914574 0.0037887151 0.0028561972 -409.57577 0 811738 -409.57577 -409.57577 2.1332148e-05 0.00014191029 5.7494685e-06 -8.3663311e-05 -409.57577 0 Loop time of 0.738521 on 1 procs for 748 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.574638256 -409.575770246 -409.575770246 Force two-norm initial, final = 0.447893 1.45597e-07 Force max component initial, final = 0.424876 1.21728e-07 Final line search alpha, max atom move = 1 1.21728e-07 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61934 | 0.61934 | 0.61934 | 0.0 | 83.86 Neigh | 0.019225 | 0.019225 | 0.019225 | 0.0 | 2.60 Comm | 0.019912 | 0.019912 | 0.019912 | 0.0 | 2.70 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.10 Other | | 0.07918 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 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 : 811738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811738 -409.62364 -409.62364 -213.54637 74.28392 -46.543285 -668.37974 -409.62364 0 811800 -409.62562 -409.62562 -1.8201755 -2.5125625 -4.1949667 1.2470027 -409.62562 0 811900 -409.62564 -409.62564 0.32106951 0.69969265 0.4118364 -0.14832052 -409.62564 0 812000 -409.62564 -409.62564 0.36428964 -0.079351965 0.5026013 0.66961958 -409.62564 0 812100 -409.62564 -409.62564 -0.010956905 -0.043489838 -0.014982497 0.025601619 -409.62564 0 812200 -409.62564 -409.62564 0.045469723 0.0076282158 0.095450913 0.03333004 -409.62564 0 812300 -409.62564 -409.62564 -0.00045789717 -0.0021316732 0.00068219113 7.5790568e-05 -409.62564 0 812400 -409.62564 -409.62564 1.2247616e-06 -4.0308183e-07 5.6734403e-06 -1.5960736e-06 -409.62564 0 812500 -409.62564 -409.62564 -3.2706475e-07 -1.0294411e-06 2.9758691e-07 -2.4934011e-07 -409.62564 0 812579 -409.62564 -409.62564 -1.2565812e-08 -9.655756e-09 -2.9392937e-09 -2.5102388e-08 -409.62564 0 Loop time of 0.679724 on 1 procs for 841 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 = -409.623640522 -409.625642874 -409.625642874 Force two-norm initial, final = 0.604183 2.47076e-11 Force max component initial, final = 0.573349 2.15344e-11 Final line search alpha, max atom move = 1 2.15344e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56288 | 0.56288 | 0.56288 | 0.0 | 82.81 Neigh | 0.019305 | 0.019305 | 0.019305 | 0.0 | 2.84 Comm | 0.033096 | 0.033096 | 0.033096 | 0.0 | 4.87 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.12 Other | | 0.06349 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 Neighbor list builds = 43 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 812579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812579 -409.68374 -409.68374 -253.91332 121.2086 -40.377994 -842.57058 -409.68374 0 812600 -409.68656 -409.68656 159.2342 167.17649 141.60789 168.91823 -409.68656 0 812700 -409.68687 -409.68687 0.75546896 -6.6613085 3.6403945 5.2873209 -409.68687 0 812800 -409.68687 -409.68687 0.45701255 1.6497503 -0.11986704 -0.15884567 -409.68687 0 812900 -409.68687 -409.68687 -0.23147513 0.13217738 -0.36710743 -0.45949535 -409.68687 0 813000 -409.68687 -409.68687 -0.017577758 -0.020276914 -0.018723158 -0.013733202 -409.68687 0 813100 -409.68687 -409.68687 0.00024731124 0.00032246699 -0.00047375968 0.00089322641 -409.68687 0 813200 -409.68687 -409.68687 -2.2914151e-06 5.8420305e-05 -2.1261385e-05 -4.4033165e-05 -409.68687 0 813208 -409.68687 -409.68687 -1.3605376e-05 1.3394753e-05 -5.4959365e-05 7.4848324e-07 -409.68687 0 Loop time of 0.878867 on 1 procs for 629 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 = -409.683744741 -409.686872103 -409.686872103 Force two-norm initial, final = 0.761792 5.07885e-08 Force max component initial, final = 0.722619 4.71249e-08 Final line search alpha, max atom move = 1 4.71249e-08 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76683 | 0.76683 | 0.76683 | 0.0 | 87.25 Neigh | 0.045756 | 0.045756 | 0.045756 | 0.0 | 5.21 Comm | 0.017114 | 0.017114 | 0.017114 | 0.0 | 1.95 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.07 Other | | 0.0484 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 813208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813208 -409.75526 -409.75526 -307.56607 126.1525 -38.588164 -1010.2626 -409.75526 0 813300 -409.75974 -409.75974 -9.7240703 -7.4186842 -29.030409 7.2768823 -409.75974 0 813400 -409.75977 -409.75977 0.069401893 0.077490817 1.0551871 -0.92447226 -409.75977 0 813500 -409.75977 -409.75977 0.011801736 0.047163152 0.032080888 -0.043838831 -409.75977 0 813600 -409.75977 -409.75977 -0.022271104 -0.021662455 -0.021954612 -0.023196244 -409.75977 0 813700 -409.75977 -409.75977 -5.163354e-08 -2.0236279e-06 1.7489727e-06 1.1975455e-07 -409.75977 0 813771 -409.75977 -409.75977 -8.8012757e-09 -6.619155e-09 -9.9417701e-09 -9.842902e-09 -409.75977 0 Loop time of 0.578961 on 1 procs for 563 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.755264479 -409.759772573 -409.759772573 Force two-norm initial, final = 0.91011 1.57233e-11 Force max component initial, final = 0.866215 8.5219e-12 Final line search alpha, max atom move = 1 8.5219e-12 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47496 | 0.47496 | 0.47496 | 0.0 | 82.04 Neigh | 0.029406 | 0.029406 | 0.029406 | 0.0 | 5.08 Comm | 0.030524 | 0.030524 | 0.030524 | 0.0 | 5.27 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 0.09 Other | | 0.04341 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 813771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813771 -409.83896 -409.83896 -372.44605 85.069834 -44.588926 -1157.8191 -409.83896 0 813800 -409.84458 -409.84458 -15.37395 -102.91732 40.028794 16.766673 -409.84458 0 813900 -409.845 -409.845 2.2158886 5.1217498 5.1670244 -3.6411084 -409.845 0 814000 -409.84501 -409.84501 0.44876216 0.41127078 0.53190286 0.40311282 -409.84501 0 814100 -409.84501 -409.84501 0.77903872 0.71280453 0.8450708 0.77924084 -409.84501 0 814200 -409.84501 -409.84501 0.0074048969 0.0079064263 0.0046159545 0.0096923101 -409.84501 0 814280 -409.84501 -409.84501 -0.00037636927 -0.00034553347 -0.00039558915 -0.00038798519 -409.84501 0 Loop time of 0.419017 on 1 procs for 509 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.838962135 -409.845005803 -409.845005803 Force two-norm initial, final = 1.03878 7.87819e-07 Force max component initial, final = 0.992424 3.38966e-07 Final line search alpha, max atom move = 1 3.38966e-07 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33797 | 0.33797 | 0.33797 | 0.0 | 80.66 Neigh | 0.029203 | 0.029203 | 0.029203 | 0.0 | 6.97 Comm | 0.013987 | 0.013987 | 0.013987 | 0.0 | 3.34 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.11 Other | | 0.0373 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3613 ave 3613 max 3613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 75 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 814280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814280 -409.93527 -409.93527 -422.10305 42.175447 -43.022002 -1265.4626 -409.93527 0 814300 -409.94207 -409.94207 -60.43064 -114.9482 -277.09977 210.75605 -409.94207 0 814400 -409.9427 -409.9427 5.0911652 8.5685951 0.53587195 6.1690286 -409.9427 0 814500 -409.9427 -409.9427 -1.1823114 0.65457541 -0.80506384 -3.3964459 -409.9427 0 814600 -409.9427 -409.9427 -0.26379087 -0.2848391 -0.047766431 -0.45876708 -409.9427 0 814700 -409.9427 -409.9427 0.017986942 0.020134176 0.079075827 -0.045249179 -409.9427 0 814799 -409.9427 -409.9427 -0.015828471 -0.016096349 0.020769451 -0.052158515 -409.9427 0 Loop time of 0.526863 on 1 procs for 519 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 = -409.935267098 -409.942701536 -409.942701536 Force two-norm initial, final = 1.13462 5.12866e-05 Force max component initial, final = 1.08429 4.46978e-05 Final line search alpha, max atom move = 1 4.46978e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44817 | 0.44817 | 0.44817 | 0.0 | 85.06 Neigh | 0.024331 | 0.024331 | 0.024331 | 0.0 | 4.62 Comm | 0.014085 | 0.014085 | 0.014085 | 0.0 | 2.67 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00048161 | 0.00048161 | 0.00048161 | 0.0 | 0.09 Other | | 0.03971 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 814799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814799 -410.04269 -410.04269 -435.13637 26.253847 -16.439649 -1315.2233 -410.04269 0 814800 -410.04306 -410.04306 367.26176 518.60528 489.36085 93.819158 -410.04306 0 814900 -410.05096 -410.05096 8.4469893 9.7561755 15.525294 0.059498732 -410.05096 0 815000 -410.05099 -410.05099 3.418584 5.7504372 5.9838652 -1.4785503 -410.05099 0 815100 -410.05099 -410.05099 -0.16691763 -0.13883482 -0.2511977 -0.11072038 -410.05099 0 815200 -410.05099 -410.05099 0.0013951088 0.0010870075 0.0018277396 0.0012705793 -410.05099 0 815300 -410.05099 -410.05099 -0.0003328517 -0.00081735462 7.6762372e-05 -0.00025796284 -410.05099 0 815400 -410.05099 -410.05099 -8.2301787e-08 4.285686e-08 1.9742746e-07 -4.8718968e-07 -410.05099 0 815489 -410.05099 -410.05099 -8.4198202e-09 1.9250355e-08 1.6913572e-08 -6.1423388e-08 -410.05099 0 Loop time of 0.698004 on 1 procs for 690 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 = -410.042689659 -410.050992263 -410.050992263 Force two-norm initial, final = 1.18069 5.88487e-11 Force max component initial, final = 1.12648 5.2618e-11 Final line search alpha, max atom move = 1 5.2618e-11 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56586 | 0.56586 | 0.56586 | 0.0 | 81.07 Neigh | 0.045516 | 0.045516 | 0.045516 | 0.0 | 6.52 Comm | 0.019677 | 0.019677 | 0.019677 | 0.0 | 2.82 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.10 Other | | 0.06609 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 815489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815489 -410.15688 -410.15688 -412.64569 22.135229 35.304357 -1295.3767 -410.15688 0 815500 -410.16387 -410.16387 79.844382 104.91032 63.488604 71.134225 -410.16387 0 815600 -410.16525 -410.16525 -17.84354 5.816924 -4.9921402 -54.355405 -410.16525 0 815700 -410.16528 -410.16528 -1.5002322 -2.3994656 -3.776643 1.6754119 -410.16528 0 815800 -410.16528 -410.16528 1.0198124 1.305888 1.0125705 0.74097884 -410.16528 0 815900 -410.16528 -410.16528 -0.004312389 -0.075923518 0.075297118 -0.012310767 -410.16528 0 816000 -410.16528 -410.16528 -1.0845154e-05 -6.6273825e-07 2.7500627e-05 -5.9373351e-05 -410.16528 0 816100 -410.16528 -410.16528 1.2024793e-07 -1.5274698e-07 4.5114847e-07 6.2342291e-08 -410.16528 0 816200 -410.16528 -410.16528 9.9485643e-09 2.4257624e-08 -2.1982372e-10 5.8078929e-09 -410.16528 0 816236 -410.16528 -410.16528 1.5606068e-09 3.1701623e-09 1.9220812e-09 -4.1042327e-10 -410.16528 0 Loop time of 0.740988 on 1 procs for 747 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.156881775 -410.165278773 -410.165278773 Force two-norm initial, final = 1.16631 6.4155e-12 Force max component initial, final = 1.10904 2.7126e-12 Final line search alpha, max atom move = 1 2.7126e-12 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55323 | 0.55323 | 0.55323 | 0.0 | 74.66 Neigh | 0.083684 | 0.083684 | 0.083684 | 0.0 | 11.29 Comm | 0.026367 | 0.026367 | 0.026367 | 0.0 | 3.56 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00065184 | 0.00065184 | 0.00065184 | 0.0 | 0.09 Other | | 0.07691 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 112 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 816236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816236 -410.27103 -410.27103 -367.08268 2.6315615 100.94203 -1204.8216 -410.27103 0 816300 -410.27844 -410.27844 -83.900662 -78.550963 -68.119757 -105.03126 -410.27844 0 816400 -410.27868 -410.27868 -9.1251167 2.6177451 -13.530654 -16.462441 -410.27868 0 816500 -410.27868 -410.27868 -1.0513856 -5.8058713 -0.39074808 3.0424625 -410.27868 0 816600 -410.27868 -410.27868 -0.24112572 0.36954746 -1.3983064 0.30538184 -410.27868 0 816700 -410.27868 -410.27868 -0.059369656 -0.044532483 -0.08694314 -0.046633345 -410.27868 0 816800 -410.27868 -410.27868 -0.019885479 -0.027348089 -0.014431294 -0.017877055 -410.27868 0 816823 -410.27868 -410.27868 0.033321184 0.031658286 0.048538995 0.01976627 -410.27868 0 Loop time of 0.515057 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 = -410.271026238 -410.278681499 -410.278681499 Force two-norm initial, final = 1.0915 5.78973e-05 Force max component initial, final = 1.03114 4.15262e-05 Final line search alpha, max atom move = 1 4.15262e-05 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40016 | 0.40016 | 0.40016 | 0.0 | 77.69 Neigh | 0.051912 | 0.051912 | 0.051912 | 0.0 | 10.08 Comm | 0.017409 | 0.017409 | 0.017409 | 0.0 | 3.38 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00055599 | 0.00055599 | 0.00055599 | 0.0 | 0.11 Other | | 0.0449 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 816823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816823 -410.3769 -410.3769 -308.26283 -44.618046 169.30929 -1049.4797 -410.3769 0 816900 -410.383 -410.383 24.031084 28.094384 16.018039 27.980831 -410.383 0 817000 -410.38307 -410.38307 0.0593551 -0.77771348 1.4065318 -0.45075304 -410.38307 0 817100 -410.38307 -410.38307 0.1406833 0.69860085 -0.25512719 -0.021423761 -410.38307 0 817200 -410.38307 -410.38307 0.81322814 1.5800337 1.0659806 -0.20632996 -410.38307 0 817300 -410.38307 -410.38307 -0.01297755 0.050069679 -0.042841222 -0.046161106 -410.38307 0 817400 -410.38307 -410.38307 0.0049096549 -0.0031695947 0.0087103658 0.0091881936 -410.38307 0 817500 -410.38307 -410.38307 -0.0019905386 -0.00038284099 -0.0027624086 -0.0028263662 -410.38307 0 817600 -410.38307 -410.38307 -1.473196e-06 -1.4550511e-06 -2.0586611e-06 -9.0587589e-07 -410.38307 0 817662 -410.38307 -410.38307 2.8426478e-08 5.6711878e-08 3.4481819e-08 -5.9142633e-09 -410.38307 0 Loop time of 0.792097 on 1 procs for 839 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 = -410.37689718 -410.383070038 -410.383070038 Force two-norm initial, final = 0.96335 7.22258e-11 Force max component initial, final = 0.897916 4.85035e-11 Final line search alpha, max atom move = 1 4.85035e-11 Iterations, force evaluations = 839 1677 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65163 | 0.65163 | 0.65163 | 0.0 | 82.27 Neigh | 0.031545 | 0.031545 | 0.031545 | 0.0 | 3.98 Comm | 0.021808 | 0.021808 | 0.021808 | 0.0 | 2.75 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.02 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.10 Other | | 0.08611 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 817662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817662 -410.46614 -410.46614 -241.51188 -116.54424 232.97583 -840.96722 -410.46614 0 817700 -410.47022 -410.47022 -4.6895469 -22.868007 -0.40364966 9.2030163 -410.47022 0 817800 -410.47037 -410.47037 2.3592998 3.8887963 1.3229831 1.8661202 -410.47037 0 817900 -410.47037 -410.47037 1.3870414 1.0129842 3.3001299 -0.15198996 -410.47037 0 818000 -410.47037 -410.47037 0.76955442 1.5358511 0.81470085 -0.041888723 -410.47037 0 818100 -410.47037 -410.47037 -0.16019397 0.33179732 0.55259464 -1.3649739 -410.47037 0 818200 -410.47037 -410.47037 0.018300175 -0.078261869 0.043285619 0.089876775 -410.47037 0 818300 -410.47037 -410.47037 -0.0023538169 -0.0010688167 -0.0037320665 -0.0022605676 -410.47037 0 818400 -410.47037 -410.47037 -3.0688992e-07 4.3555549e-05 -4.9429899e-05 4.9536804e-06 -410.47037 0 818500 -410.47037 -410.47037 -1.6248377e-08 -3.9623987e-08 -1.4532108e-08 5.4109645e-09 -410.47037 0 818561 -410.47037 -410.47037 6.3580625e-09 7.2506708e-09 7.928051e-09 3.8954656e-09 -410.47037 0 Loop time of 0.809858 on 1 procs for 899 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 = -410.466141116 -410.47036931 -410.47036931 Force two-norm initial, final = 0.797543 1.68577e-11 Force max component initial, final = 0.719342 6.77884e-12 Final line search alpha, max atom move = 1 6.77884e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69422 | 0.69422 | 0.69422 | 0.0 | 85.72 Neigh | 0.025692 | 0.025692 | 0.025692 | 0.0 | 3.17 Comm | 0.022841 | 0.022841 | 0.022841 | 0.0 | 2.82 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00079656 | 0.00079656 | 0.00079656 | 0.0 | 0.10 Other | | 0.06615 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 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 : 818561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818561 -410.53185 -410.53185 -169.19729 -200.24273 288.40211 -595.75127 -410.53185 0 818600 -410.53403 -410.53403 12.639782 20.233657 -44.122421 61.808109 -410.53403 0 818700 -410.53412 -410.53412 0.81825449 1.0632219 0.84744201 0.54409955 -410.53412 0 818800 -410.53413 -410.53413 -0.6017577 0.54580559 -0.92916983 -1.4219089 -410.53413 0 818900 -410.53413 -410.53413 -0.23160961 -0.2003428 0.52545912 -1.0199452 -410.53413 0 819000 -410.53413 -410.53413 0.00064584483 0.00055159287 0.00093690662 0.00044903499 -410.53413 0 819100 -410.53413 -410.53413 0.00017886485 2.922001e-05 -0.00031851277 0.00082588731 -410.53413 0 819200 -410.53413 -410.53413 1.5997483e-07 1.1057057e-06 1.7325745e-06 -2.3583557e-06 -410.53413 0 819300 -410.53413 -410.53413 1.8873984e-08 3.0959489e-07 -2.346289e-07 -1.8344037e-08 -410.53413 0 819371 -410.53413 -410.53413 5.5321371e-09 -1.8561468e-09 2.1517463e-09 1.6300812e-08 -410.53413 0 Loop time of 0.899304 on 1 procs for 810 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 = -410.531850988 -410.534127392 -410.534127392 Force two-norm initial, final = 0.622036 1.45655e-11 Force max component initial, final = 0.509497 1.39433e-11 Final line search alpha, max atom move = 1 1.39433e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74803 | 0.74803 | 0.74803 | 0.0 | 83.18 Neigh | 0.026528 | 0.026528 | 0.026528 | 0.0 | 2.95 Comm | 0.020702 | 0.020702 | 0.020702 | 0.0 | 2.30 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00087762 | 0.00087762 | 0.00087762 | 0.0 | 0.10 Other | | 0.103 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 819371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819371 -410.57018 -410.57018 -94.99864 -280.72455 332.30887 -336.58024 -410.57018 0 819400 -410.57094 -410.57094 12.659158 31.570827 -15.092468 21.499116 -410.57094 0 819500 -410.57101 -410.57101 -2.8212727 -2.8166874 -4.3640242 -1.2831065 -410.57101 0 819600 -410.57101 -410.57101 -1.2613947 -0.60766059 -1.1165106 -2.0600129 -410.57101 0 819700 -410.57101 -410.57101 -0.41189734 -0.2685045 -0.57683076 -0.39035677 -410.57101 0 819800 -410.57101 -410.57101 0.0011449839 0.084677987 0.0052192959 -0.086462331 -410.57101 0 819900 -410.57101 -410.57101 -0.039958242 -0.05762175 -0.02677536 -0.035477616 -410.57101 0 820000 -410.57101 -410.57101 8.6851773e-05 0.00010728243 0.00093262598 -0.00077935308 -410.57101 0 820100 -410.57101 -410.57101 0.00014743906 0.00014345034 0.00015107635 0.0001477905 -410.57101 0 820144 -410.57101 -410.57101 1.9510261e-08 3.3764189e-08 4.7587473e-10 2.4290719e-08 -410.57101 0 Loop time of 0.768499 on 1 procs for 773 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 = -410.570183764 -410.571010909 -410.571010909 Force two-norm initial, final = 0.483822 5.15922e-11 Force max component initial, final = 0.287813 2.88757e-11 Final line search alpha, max atom move = 1 2.88757e-11 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64587 | 0.64587 | 0.64587 | 0.0 | 84.04 Neigh | 0.016743 | 0.016743 | 0.016743 | 0.0 | 2.18 Comm | 0.018493 | 0.018493 | 0.018493 | 0.0 | 2.41 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00068021 | 0.00068021 | 0.00068021 | 0.0 | 0.09 Other | | 0.08654 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 820144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820144 -410.58141 -410.58141 -26.549249 -345.95638 360.7425 -94.433872 -410.58141 0 820200 -410.58158 -410.58158 -0.32314718 -0.0665918 -0.13001077 -0.77283898 -410.58158 0 820300 -410.58158 -410.58158 0.041500202 0.045250617 -0.12572011 0.2049701 -410.58158 0 820400 -410.58158 -410.58158 -0.0016913727 -0.041557405 0.07331717 -0.036833883 -410.58158 0 820500 -410.58158 -410.58158 -4.7816687e-05 -4.8849723e-05 -4.7234844e-05 -4.7365495e-05 -410.58158 0 820600 -410.58158 -410.58158 7.6123084e-07 8.6254392e-07 4.9697033e-07 9.2417827e-07 -410.58158 0 820619 -410.58158 -410.58158 -9.9774349e-09 -1.0656416e-08 -9.1367607e-09 -1.0139128e-08 -410.58158 0 Loop time of 0.5142 on 1 procs for 475 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 = -410.581408638 -410.581580019 -410.581580019 Force two-norm initial, final = 0.436567 3.3083e-11 Force max component initial, final = 0.308453 9.11419e-12 Final line search alpha, max atom move = 1 9.11419e-12 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40375 | 0.40375 | 0.40375 | 0.0 | 78.52 Neigh | 0.0063186 | 0.0063186 | 0.0063186 | 0.0 | 1.23 Comm | 0.039251 | 0.039251 | 0.039251 | 0.0 | 7.63 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.02 Modify | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.08 Other | | 0.06437 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 820619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820619 -410.56966 -410.56966 27.288668 -388.06991 369.95309 99.982823 -410.56966 0 820700 -410.56984 -410.56984 4.0008284 4.0846796 4.1931851 3.7246205 -410.56984 0 820800 -410.56984 -410.56984 0.20918916 0.33287245 -0.00071935303 0.29541438 -410.56984 0 820900 -410.56984 -410.56984 -0.005407695 -0.017145687 -0.015120108 0.016042711 -410.56984 0 821000 -410.56984 -410.56984 0.0026881721 -0.056982427 0.060264037 0.0047829062 -410.56984 0 821100 -410.56984 -410.56984 -3.0261344e-05 0.00012142167 -0.00013639532 -7.5810382e-05 -410.56984 0 821200 -410.56984 -410.56984 -2.0286155e-07 -2.1288143e-07 -2.1357297e-07 -1.8213025e-07 -410.56984 0 821215 -410.56984 -410.56984 1.1483223e-08 1.5473201e-07 4.816673e-08 -1.6844907e-07 -410.56984 0 Loop time of 0.490434 on 1 procs for 596 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 = -410.569660739 -410.569843642 -410.569843642 Force two-norm initial, final = 0.467927 2.58479e-10 Force max component initial, final = 0.331813 1.44025e-10 Final line search alpha, max atom move = 1 1.44025e-10 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42197 | 0.42197 | 0.42197 | 0.0 | 86.04 Neigh | 0.0093567 | 0.0093567 | 0.0093567 | 0.0 | 1.91 Comm | 0.014353 | 0.014353 | 0.014353 | 0.0 | 2.93 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 0.11 Other | | 0.04409 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 821215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821215 -410.5414 -410.5414 63.858258 -400.28091 358.52807 233.32761 -410.5414 0 821300 -410.54188 -410.54188 1.0993023 1.4223582 0.53399038 1.3415582 -410.54188 0 821400 -410.54188 -410.54188 -0.027684371 0.012334062 -0.11193435 0.016547178 -410.54188 0 821500 -410.54188 -410.54188 0.00068879529 0.00063519566 0.00048289202 0.00094829818 -410.54188 0 821600 -410.54188 -410.54188 2.865567e-05 -8.3205387e-05 -4.8758182e-05 0.00021793058 -410.54188 0 821685 -410.54188 -410.54188 2.6598746e-09 2.8816799e-09 4.5933399e-09 5.0460417e-10 -410.54188 0 Loop time of 0.610563 on 1 procs for 470 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 = -410.541404938 -410.541880691 -410.541880691 Force two-norm initial, final = 0.507864 1.76482e-11 Force max component initial, final = 0.34226 3.92666e-12 Final line search alpha, max atom move = 1 3.92666e-12 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5103 | 0.5103 | 0.5103 | 0.0 | 83.58 Neigh | 0.037641 | 0.037641 | 0.037641 | 0.0 | 6.16 Comm | 0.024668 | 0.024668 | 0.024668 | 0.0 | 4.04 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.07 Other | | 0.0374 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 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 : 821685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821685 -410.5037 -410.5037 88.943873 -374.08233 328.41252 312.50142 -410.5037 0 821700 -410.50437 -410.50437 -24.89257 -43.349372 -36.817802 5.4894646 -410.50437 0 821800 -410.50443 -410.50443 -0.050749722 -1.1451331 -0.19735843 1.1902423 -410.50443 0 821900 -410.50443 -410.50443 -0.12714982 -0.33743928 -0.10210886 0.058098683 -410.50443 0 822000 -410.50443 -410.50443 -0.38769585 -0.59484039 -0.099879665 -0.46836749 -410.50443 0 822100 -410.50443 -410.50443 0.002487106 0.0023641301 0.0017671092 0.0033300786 -410.50443 0 822200 -410.50443 -410.50443 6.2075863e-08 8.6958629e-07 -1.1800867e-06 4.9672801e-07 -410.50443 0 822251 -410.50443 -410.50443 5.2394614e-06 5.7891629e-06 5.1195521e-06 4.8096691e-06 -410.50443 0 Loop time of 0.440935 on 1 procs for 566 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.503697041 -410.504427258 -410.504427258 Force two-norm initial, final = 0.514516 7.79951e-09 Force max component initial, final = 0.319874 4.95211e-09 Final line search alpha, max atom move = 1 4.95211e-09 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37544 | 0.37544 | 0.37544 | 0.0 | 85.15 Neigh | 0.0092416 | 0.0092416 | 0.0092416 | 0.0 | 2.10 Comm | 0.013783 | 0.013783 | 0.013783 | 0.0 | 3.13 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.11 Other | | 0.04188 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 Neighbor list builds = 22 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 822251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822251 -410.46301 -410.46301 115.01744 -291.05277 284.81073 351.29435 -410.46301 0 822300 -410.46381 -410.46381 3.4943827 5.9617903 4.6176084 -0.096250707 -410.46381 0 822400 -410.46383 -410.46383 -1.6194914 -0.14349959 -2.6428818 -2.0720928 -410.46383 0 822500 -410.46383 -410.46383 -0.093645088 0.054542607 -0.22163385 -0.11384403 -410.46383 0 822600 -410.46383 -410.46383 -0.0055750085 -0.0017111872 -0.0055777974 -0.009436041 -410.46383 0 822700 -410.46383 -410.46383 -1.2752448e-06 -3.598503e-07 -8.0948342e-06 4.62895e-06 -410.46383 0 822790 -410.46383 -410.46383 9.5330167e-07 -1.5359472e-07 2.9383319e-06 7.5167881e-08 -410.46383 0 Loop time of 0.67346 on 1 procs for 539 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 = -410.463005681 -410.463827834 -410.463827834 Force two-norm initial, final = 0.47514 2.52277e-09 Force max component initial, final = 0.300407 2.51251e-09 Final line search alpha, max atom move = 1 2.51251e-09 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56231 | 0.56231 | 0.56231 | 0.0 | 83.50 Neigh | 0.015659 | 0.015659 | 0.015659 | 0.0 | 2.33 Comm | 0.057096 | 0.057096 | 0.057096 | 0.0 | 8.48 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.01 Modify | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 0.08 Other | | 0.03778 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3618 ave 3618 max 3618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 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 : 822790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822790 -410.42449 -410.42449 145.89373 -153.51465 233.14846 358.04738 -410.42449 0 822800 -410.42512 -410.42512 43.290695 176.8755 30.545948 -77.549363 -410.42512 0 822900 -410.42524 -410.42524 0.59292399 0.47466374 0.3009825 1.0031257 -410.42524 0 823000 -410.42525 -410.42525 -0.2895069 -0.579519 0.80133989 -1.0903416 -410.42525 0 823100 -410.42525 -410.42525 -0.15057199 -0.003601625 -0.41430879 -0.033805566 -410.42525 0 823200 -410.42525 -410.42525 0.012441863 0.011817411 0.012600421 0.012907756 -410.42525 0 823300 -410.42525 -410.42525 -4.4485483e-05 0.00017385164 -0.00013938693 -0.00016792116 -410.42525 0 823400 -410.42525 -410.42525 -5.3662079e-07 -5.1370731e-07 -5.8012914e-07 -5.1602591e-07 -410.42525 0 823500 -410.42525 -410.42525 -1.6584642e-08 -2.018385e-08 -1.4820308e-08 -1.4749768e-08 -410.42525 0 823521 -410.42525 -410.42525 -2.2623609e-09 -6.0431068e-09 -7.9236424e-10 4.8388501e-11 -410.42525 0 Loop time of 0.939017 on 1 procs for 731 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 = -410.424487473 -410.425245401 -410.425245401 Force two-norm initial, final = 0.40491 8.20532e-12 Force max component initial, final = 0.306207 5.16943e-12 Final line search alpha, max atom move = 1 5.16943e-12 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77596 | 0.77596 | 0.77596 | 0.0 | 82.64 Neigh | 0.013778 | 0.013778 | 0.013778 | 0.0 | 1.47 Comm | 0.044339 | 0.044339 | 0.044339 | 0.0 | 4.72 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 0.08 Other | | 0.104 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 823521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823521 -410.39197 -410.39197 165.60769 -9.4334199 175.60624 330.65024 -410.39197 0 823600 -410.39255 -410.39255 -1.592706 -2.3358704 -3.2491531 0.8069056 -410.39255 0 823700 -410.39255 -410.39255 -0.34777381 -0.25974769 -0.23691856 -0.54665518 -410.39255 0 823800 -410.39255 -410.39255 -0.63517157 -0.64809941 -1.4540796 0.19666434 -410.39255 0 823900 -410.39255 -410.39255 -0.054041289 -0.071397122 -0.05217879 -0.038547954 -410.39255 0 824000 -410.39255 -410.39255 -1.4510484e-05 0.00027988456 0.00069429839 -0.0010177144 -410.39255 0 824100 -410.39255 -410.39255 1.571803e-06 -1.0147712e-06 2.3903875e-06 3.3397927e-06 -410.39255 0 824180 -410.39255 -410.39255 8.7375889e-09 3.0941115e-09 -1.0360564e-09 2.4154712e-08 -410.39255 0 Loop time of 0.571049 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 = -410.391972708 -410.392548145 -410.392548145 Force two-norm initial, final = 0.335133 2.09546e-11 Force max component initial, final = 0.282808 2.06594e-11 Final line search alpha, max atom move = 1 2.06594e-11 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47935 | 0.47935 | 0.47935 | 0.0 | 83.94 Neigh | 0.015725 | 0.015725 | 0.015725 | 0.0 | 2.75 Comm | 0.018217 | 0.018217 | 0.018217 | 0.0 | 3.19 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00067973 | 0.00067973 | 0.00067973 | 0.0 | 0.12 Other | | 0.05698 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 824180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824180 -410.36842 -410.36842 149.75531 75.677061 111.46323 262.12564 -410.36842 0 824200 -410.3687 -410.3687 5.6363144 -17.447334 18.362484 15.993793 -410.3687 0 824300 -410.36873 -410.36873 -1.0600055 -0.30657627 -1.7511259 -1.1223143 -410.36873 0 824400 -410.36874 -410.36874 -0.74335518 -0.52699915 -1.2367571 -0.46630935 -410.36874 0 824500 -410.36874 -410.36874 -0.54720875 -0.48109438 -0.72089069 -0.43964117 -410.36874 0 824600 -410.36874 -410.36874 0.026770176 0.077411076 -0.092758021 0.095657472 -410.36874 0 824700 -410.36874 -410.36874 0.0012770252 -0.0055327522 0.0043602504 0.0050035773 -410.36874 0 824735 -410.36874 -410.36874 -0.0002408284 -0.00045238017 0.00073208832 -0.0010021934 -410.36874 0 Loop time of 0.688611 on 1 procs for 555 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 = -410.368415546 -410.368735601 -410.368735601 Force two-norm initial, final = 0.261848 1.14403e-06 Force max component initial, final = 0.224226 8.573e-07 Final line search alpha, max atom move = 1 8.573e-07 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61177 | 0.61177 | 0.61177 | 0.0 | 88.84 Neigh | 0.012608 | 0.012608 | 0.012608 | 0.0 | 1.83 Comm | 0.015261 | 0.015261 | 0.015261 | 0.0 | 2.22 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.09 Other | | 0.04821 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 824735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824735 -410.35607 -410.35607 87.653321 69.200067 40.208685 153.55121 -410.35607 0 824800 -410.35616 -410.35616 4.2870349 2.0632664 4.7308753 6.0669629 -410.35616 0 824900 -410.35616 -410.35616 0.063626865 -0.2037944 1.0808775 -0.68620247 -410.35616 0 825000 -410.35616 -410.35616 0.066983163 -0.31641644 0.5179802 -0.00061426449 -410.35616 0 825100 -410.35616 -410.35616 0.14764602 0.2454578 0.30227245 -0.10479218 -410.35616 0 825200 -410.35616 -410.35616 6.4916358e-05 -0.0067077691 0.0032938791 0.003608639 -410.35616 0 825300 -410.35616 -410.35616 -1.6582457e-06 6.2334749e-06 -7.756124e-06 -3.452088e-06 -410.35616 0 825400 -410.35616 -410.35616 -1.521826e-09 -1.9939061e-07 1.8719081e-07 7.6343149e-09 -410.35616 0 825461 -410.35616 -410.35616 -2.4384778e-08 -3.3334248e-08 -2.8658924e-08 -1.116116e-08 -410.35616 0 Loop time of 0.961157 on 1 procs for 726 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 = -410.356070013 -410.356157941 -410.356157941 Force two-norm initial, final = 0.151933 4.08547e-11 Force max component initial, final = 0.131365 2.85186e-11 Final line search alpha, max atom move = 1 2.85186e-11 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81307 | 0.81307 | 0.81307 | 0.0 | 84.59 Neigh | 0.0087035 | 0.0087035 | 0.0087035 | 0.0 | 0.91 Comm | 0.032105 | 0.032105 | 0.032105 | 0.0 | 3.34 Output | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.05 Modify | 0.015898 | 0.015898 | 0.015898 | 0.0 | 1.65 Other | | 0.09093 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 825461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825461 -410.35576 -410.35576 -2.9969507 5.640425 -34.51646 19.885183 -410.35576 0 825500 -410.35577 -410.35577 -2.8044946 -6.7469858 0.32231835 -1.9888163 -410.35577 0 825600 -410.35577 -410.35577 0.49382184 0.097094716 1.3507992 0.03357162 -410.35577 0 825700 -410.35577 -410.35577 0.18253982 -0.18862072 0.63564699 0.10059318 -410.35577 0 825800 -410.35577 -410.35577 0.0543204 -0.017483636 0.098307635 0.082137202 -410.35577 0 825900 -410.35577 -410.35577 -0.0010594748 0.0031067888 -0.0023696161 -0.0039155971 -410.35577 0 826000 -410.35577 -410.35577 -7.1608107e-05 -6.0127259e-05 -6.5286726e-05 -8.9410336e-05 -410.35577 0 826100 -410.35577 -410.35577 -1.5827039e-08 1.4020903e-08 6.4473605e-09 -6.7949382e-08 -410.35577 0 826166 -410.35577 -410.35577 -4.6084312e-08 -5.8496529e-08 -3.479332e-08 -4.4963088e-08 -410.35577 0 Loop time of 0.872803 on 1 procs for 705 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 = -410.355757949 -410.355773123 -410.355773123 Force two-norm initial, final = 0.0388779 7.02093e-11 Force max component initial, final = 0.0295311 5.00473e-11 Final line search alpha, max atom move = 1 5.00473e-11 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7782 | 0.7782 | 0.7782 | 0.0 | 89.16 Neigh | 0.0019441 | 0.0019441 | 0.0019441 | 0.0 | 0.22 Comm | 0.017249 | 0.017249 | 0.017249 | 0.0 | 1.98 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.08 Other | | 0.07459 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 826166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826166 -410.36636 -410.36636 -88.598245 -39.096623 -106.17781 -120.5203 -410.36636 0 826200 -410.36651 -410.36651 3.0692117 0.79838946 5.0322526 3.3769931 -410.36651 0 826300 -410.36652 -410.36652 -1.2698912 -2.5272189 -0.78492714 -0.49752768 -410.36652 0 826400 -410.36652 -410.36652 -1.0153933 0.089917153 -1.4180088 -1.7180883 -410.36652 0 826500 -410.36652 -410.36652 -0.41627498 -0.098548176 -0.72340525 -0.42687152 -410.36652 0 826600 -410.36652 -410.36652 0.20534607 -0.028900795 1.11747 -0.47253095 -410.36652 0 826700 -410.36652 -410.36652 0.00036192689 0.00046463781 -9.2913434e-05 0.00071405628 -410.36652 0 826800 -410.36652 -410.36652 2.7670348e-05 2.9354339e-05 6.3593067e-06 4.7297399e-05 -410.36652 0 826900 -410.36652 -410.36652 -2.6499923e-08 -1.4603308e-08 -5.9414002e-09 -5.895506e-08 -410.36652 0 826922 -410.36652 -410.36652 1.8958434e-08 4.1176252e-08 -1.5551015e-08 3.1250066e-08 -410.36652 0 Loop time of 0.820369 on 1 procs for 756 steps with 116 atoms 72.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.366362428 -410.366517066 -410.366517066 Force two-norm initial, final = 0.151654 5.58095e-11 Force max component initial, final = 0.103113 3.52269e-11 Final line search alpha, max atom move = 1 3.52269e-11 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68049 | 0.68049 | 0.68049 | 0.0 | 82.95 Neigh | 0.0066979 | 0.0066979 | 0.0066979 | 0.0 | 0.82 Comm | 0.03247 | 0.03247 | 0.03247 | 0.0 | 3.96 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 0.09 Other | | 0.09985 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3605 ave 3605 max 3605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 826922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826922 -410.38582 -410.38582 -145.09584 -9.5053765 -170.86398 -254.91815 -410.38582 0 827000 -410.38626 -410.38626 -1.0736539 -3.7220911 0.30171211 0.19941735 -410.38626 0 827100 -410.38626 -410.38626 0.21732878 0.1785598 0.23913737 0.23428918 -410.38626 0 827200 -410.38626 -410.38626 0.0012077049 0.0087167974 -0.0047498511 -0.00034383172 -410.38626 0 827300 -410.38626 -410.38626 -5.2210901e-05 -5.1560564e-05 -5.0381456e-05 -5.4690683e-05 -410.38626 0 827354 -410.38626 -410.38626 -8.040547e-07 -1.4937768e-06 2.9736406e-08 -9.4812371e-07 -410.38626 0 Loop time of 0.380216 on 1 procs for 432 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.38581775 -410.386262977 -410.386262977 Force two-norm initial, final = 0.276602 1.52242e-09 Force max component initial, final = 0.218084 1.27776e-09 Final line search alpha, max atom move = 1 1.27776e-09 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3175 | 0.3175 | 0.3175 | 0.0 | 83.51 Neigh | 0.012732 | 0.012732 | 0.012732 | 0.0 | 3.35 Comm | 0.012113 | 0.012113 | 0.012113 | 0.0 | 3.19 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.11 Other | | 0.03736 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 827354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827354 -410.41219 -410.41219 -173.6553 82.253837 -229.62267 -373.59706 -410.41219 0 827400 -410.41297 -410.41297 -3.1005218 -1.9951709 -2.479425 -4.8269694 -410.41297 0 827500 -410.41299 -410.41299 0.92470576 1.7394314 1.6669023 -0.63221639 -410.41299 0 827600 -410.41299 -410.41299 0.089194395 0.019523299 0.18776985 0.060290037 -410.41299 0 827700 -410.41299 -410.41299 0.088298128 0.12100734 0.045146997 0.098740047 -410.41299 0 827800 -410.41299 -410.41299 -3.9554881e-05 9.9638343e-05 0.00038354488 -0.00060184786 -410.41299 0 827900 -410.41299 -410.41299 0.00034162509 -0.0029719846 -0.0004336781 0.004430538 -410.41299 0 828000 -410.41299 -410.41299 -0.000162023 0.00031745968 -0.00051067582 -0.00029285284 -410.41299 0 828100 -410.41299 -410.41299 3.2261741e-06 3.2343334e-06 1.1052007e-05 -4.607818e-06 -410.41299 0 828138 -410.41299 -410.41299 -1.5568798e-09 4.8888899e-09 -4.7543366e-09 -4.8051926e-09 -410.41299 0 Loop time of 1.12024 on 1 procs for 784 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 = -410.412192037 -410.412989465 -410.412989465 Force two-norm initial, final = 0.39703 1.78327e-11 Force max component initial, final = 0.319578 4.18097e-12 Final line search alpha, max atom move = 1 4.18097e-12 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93552 | 0.93552 | 0.93552 | 0.0 | 83.51 Neigh | 0.01807 | 0.01807 | 0.01807 | 0.0 | 1.61 Comm | 0.020466 | 0.020466 | 0.020466 | 0.0 | 1.83 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00083899 | 0.00083899 | 0.00083899 | 0.0 | 0.07 Other | | 0.1452 | | | 12.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 828138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828138 -410.44334 -410.44334 -183.1839 188.88195 -283.86929 -454.56435 -410.44334 0 828200 -410.44438 -410.44438 -6.8713996 -22.174831 3.3941901 -1.8335583 -410.44438 0 828300 -410.44442 -410.44442 -0.92141548 -2.4723017 -1.6304027 1.3384579 -410.44442 0 828400 -410.44442 -410.44442 -1.2689717 -1.1893563 -2.513561 -0.10399796 -410.44442 0 828500 -410.44442 -410.44442 0.06989403 0.20389987 -0.043549523 0.049331739 -410.44442 0 828600 -410.44442 -410.44442 0.068609956 0.097008039 0.025226542 0.083595288 -410.44442 0 828700 -410.44442 -410.44442 -5.7510122e-06 -0.0002192203 0.00016037732 4.1589939e-05 -410.44442 0 828800 -410.44442 -410.44442 2.7144962e-08 2.0594971e-06 -4.6738737e-06 2.6958114e-06 -410.44442 0 828900 -410.44442 -410.44442 -2.0407034e-08 -6.6671134e-08 3.5214348e-08 -2.9764316e-08 -410.44442 0 828994 -410.44442 -410.44442 -6.3716522e-09 -8.0571525e-09 -4.1947147e-09 -6.8630894e-09 -410.44442 0 Loop time of 1.20007 on 1 procs for 856 steps with 116 atoms 60.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.44333974 -410.444422698 -410.444422698 Force two-norm initial, final = 0.500968 1.27174e-11 Force max component initial, final = 0.388782 6.88876e-12 Final line search alpha, max atom move = 1 6.88876e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0179 | 1.0179 | 1.0179 | 0.0 | 84.82 Neigh | 0.023327 | 0.023327 | 0.023327 | 0.0 | 1.94 Comm | 0.047151 | 0.047151 | 0.047151 | 0.0 | 3.93 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.01 Modify | 0.00088239 | 0.00088239 | 0.00088239 | 0.0 | 0.07 Other | | 0.1106 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 828994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828994 -410.47565 -410.47565 -174.10059 275.17701 -331.72984 -465.74893 -410.47565 0 829000 -410.47637 -410.47637 137.24647 161.77494 202.38118 47.583297 -410.47637 0 829100 -410.47676 -410.47676 -14.376914 -20.732565 -32.70262 10.304442 -410.47676 0 829200 -410.47676 -410.47676 -0.71047343 -0.31620105 -0.029913554 -1.7853057 -410.47676 0 829300 -410.47676 -410.47676 -0.35671064 -0.25942872 -0.33676884 -0.47393434 -410.47676 0 829400 -410.47676 -410.47676 0.091476222 0.36829487 -0.10476058 0.010894377 -410.47676 0 829500 -410.47676 -410.47676 0.0093117701 -0.012568396 0.021959296 0.01854441 -410.47676 0 829577 -410.47676 -410.47676 -0.00012285692 -0.00026336222 0.00032580743 -0.00043101597 -410.47676 0 Loop time of 0.589017 on 1 procs for 583 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.475648423 -410.476764596 -410.476764596 Force two-norm initial, final = 0.555645 5.36865e-07 Force max component initial, final = 0.398287 3.68624e-07 Final line search alpha, max atom move = 1 3.68624e-07 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41426 | 0.41426 | 0.41426 | 0.0 | 70.33 Neigh | 0.086695 | 0.086695 | 0.086695 | 0.0 | 14.72 Comm | 0.027063 | 0.027063 | 0.027063 | 0.0 | 4.59 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00053453 | 0.00053453 | 0.00053453 | 0.0 | 0.09 Other | | 0.06032 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 829577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829577 -410.50316 -410.50316 -138.68804 334.37627 -368.00053 -382.43985 -410.50316 0 829600 -410.50388 -410.50388 7.9506194 30.916272 -13.661225 6.5968116 -410.50388 0 829700 -410.50395 -410.50395 0.2667651 9.1980057 2.6196339 -11.017344 -410.50395 0 829800 -410.50396 -410.50396 -0.61349564 0.11172293 -1.8576428 -0.094567022 -410.50396 0 829900 -410.50396 -410.50396 -0.16360566 -0.25747615 -0.045456932 -0.18788391 -410.50396 0 829910 -410.50396 -410.50396 -0.036856379 -0.026904437 -0.042269795 -0.041394905 -410.50396 0 Loop time of 0.400794 on 1 procs for 333 steps with 116 atoms 65.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.503157603 -410.503956913 -410.503956913 Force two-norm initial, final = 0.545191 7.21965e-05 Force max component initial, final = 0.326996 3.61459e-05 Final line search alpha, max atom move = 1 3.61459e-05 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31716 | 0.31716 | 0.31716 | 0.0 | 79.13 Neigh | 0.049445 | 0.049445 | 0.049445 | 0.0 | 12.34 Comm | 0.0089505 | 0.0089505 | 0.0089505 | 0.0 | 2.23 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.07 Other | | 0.02487 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 829910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829910 -410.51809 -410.51809 -70.157366 373.42567 -386.2818 -197.61597 -410.51809 0 830000 -410.51841 -410.51841 1.0838125 1.6733036 0.44321508 1.1349188 -410.51841 0 830100 -410.51841 -410.51841 0.69102935 0.76577461 0.98884081 0.31847263 -410.51841 0 830200 -410.51841 -410.51841 1.0230221 -0.068358624 1.3862818 1.7511431 -410.51841 0 830300 -410.51841 -410.51841 0.086097454 0.072102231 0.077981275 0.10820886 -410.51841 0 830400 -410.51841 -410.51841 -9.0781933e-07 -3.496006e-05 5.8583465e-06 2.6378256e-05 -410.51841 0 830500 -410.51841 -410.51841 -5.693714e-07 9.7753777e-08 4.4676515e-07 -2.2526331e-06 -410.51841 0 830600 -410.51841 -410.51841 3.9726013e-08 8.3564293e-08 1.4979545e-08 2.0634199e-08 -410.51841 0 830671 -410.51841 -410.51841 1.0037732e-09 9.79282e-09 2.3272558e-09 -9.108756e-09 -410.51841 0 Loop time of 0.686922 on 1 procs for 761 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.518089234 -410.518408108 -410.518408108 Force two-norm initial, final = 0.492346 1.33072e-11 Force max component initial, final = 0.330242 8.36872e-12 Final line search alpha, max atom move = 1 8.36872e-12 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57125 | 0.57125 | 0.57125 | 0.0 | 83.16 Neigh | 0.0098698 | 0.0098698 | 0.0098698 | 0.0 | 1.44 Comm | 0.017464 | 0.017464 | 0.017464 | 0.0 | 2.54 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.10 Other | | 0.08756 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 830671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830671 -410.51265 -410.51265 26.707016 384.55362 -381.74175 77.30918 -410.51265 0 830700 -410.51281 -410.51281 1.7206421 24.653592 0.47456384 -19.96623 -410.51281 0 830800 -410.51282 -410.51282 1.9395804 2.7398548 1.1295997 1.9492867 -410.51282 0 830900 -410.51282 -410.51282 0.092493883 0.33689381 -0.17656881 0.11715665 -410.51282 0 831000 -410.51282 -410.51282 0.0062807827 0.0018969014 0.014822115 0.0021233316 -410.51282 0 831100 -410.51282 -410.51282 -3.043655e-08 9.5029775e-08 2.3289903e-07 -4.1923846e-07 -410.51282 0 831200 -410.51282 -410.51282 -8.1505294e-09 -1.6654053e-08 -7.9205311e-09 1.2299609e-10 -410.51282 0 831240 -410.51282 -410.51282 -1.0199133e-08 -7.7942356e-09 -1.3304097e-08 -9.4990669e-09 -410.51282 0 Loop time of 0.424665 on 1 procs for 569 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.512645265 -410.512822944 -410.512822944 Force two-norm initial, final = 0.468966 1.94097e-11 Force max component initial, final = 0.328745 1.13774e-11 Final line search alpha, max atom move = 1 1.13774e-11 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3596 | 0.3596 | 0.3596 | 0.0 | 84.68 Neigh | 0.0091686 | 0.0091686 | 0.0091686 | 0.0 | 2.16 Comm | 0.013454 | 0.013454 | 0.013454 | 0.0 | 3.17 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.03 Modify | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.12 Other | | 0.04182 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 831240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831240 -410.48154 -410.48154 141.10435 361.97376 -352.74742 414.08671 -410.48154 0 831300 -410.48247 -410.48247 24.506644 -0.74541824 58.415534 15.849817 -410.48247 0 831400 -410.48249 -410.48249 1.3461366 -0.38051076 3.8278619 0.59105851 -410.48249 0 831500 -410.48249 -410.48249 0.59633411 0.70882051 0.26242229 0.81775953 -410.48249 0 831600 -410.48249 -410.48249 0.29424906 3.2360727 0.57184004 -2.9251656 -410.48249 0 831700 -410.4825 -410.4825 0.42391644 0.66051435 0.073318578 0.5379164 -410.4825 0 831800 -410.4825 -410.4825 0.065625078 0.088974896 0.05587877 0.052021569 -410.4825 0 831900 -410.4825 -410.4825 0.0067094034 0.011316334 -0.0086124288 0.017424305 -410.4825 0 832000 -410.4825 -410.4825 -0.00012487464 0.00043654357 -0.00081861408 7.4465924e-06 -410.4825 0 832100 -410.4825 -410.4825 1.6825188e-07 -1.1905173e-07 6.2336711e-07 4.4025865e-10 -410.4825 0 832200 -410.4825 -410.4825 2.2150101e-08 2.6435338e-08 4.7212332e-08 -7.1973677e-09 -410.4825 0 832215 -410.4825 -410.4825 -2.7172707e-08 -1.518809e-08 -3.2462468e-08 -3.3867563e-08 -410.4825 0 Loop time of 0.837699 on 1 procs for 975 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 = -410.481538405 -410.482495078 -410.482495078 Force two-norm initial, final = 0.56986 4.54087e-11 Force max component initial, final = 0.354 2.89499e-11 Final line search alpha, max atom move = 1 2.89499e-11 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72261 | 0.72261 | 0.72261 | 0.0 | 86.26 Neigh | 0.018129 | 0.018129 | 0.018129 | 0.0 | 2.16 Comm | 0.023335 | 0.023335 | 0.023335 | 0.0 | 2.79 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00099111 | 0.00099111 | 0.00099111 | 0.0 | 0.12 Other | | 0.07247 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3596 ave 3596 max 3596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 832215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832215 -410.42422 -410.42422 254.97193 305.80156 -302.7489 761.86312 -410.42422 0 832300 -410.42704 -410.42704 -9.4050169 -20.284216 -1.9390649 -5.9917699 -410.42704 0 832400 -410.42706 -410.42706 -1.1957285 -0.068202677 -1.0405636 -2.4784194 -410.42706 0 832500 -410.42706 -410.42706 1.39676 3.6774821 -0.056786655 0.56958462 -410.42706 0 832600 -410.42706 -410.42706 -0.0041489913 -0.023002447 0.0021312339 0.0084242393 -410.42706 0 832635 -410.42706 -410.42706 -0.013040588 -0.015785888 -0.019802251 -0.0035336248 -410.42706 0 Loop time of 0.351084 on 1 procs for 420 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 = -410.424221979 -410.427061011 -410.427061011 Force two-norm initial, final = 0.775866 3.12556e-05 Force max component initial, final = 0.651387 1.69393e-05 Final line search alpha, max atom move = 1 1.69393e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27973 | 0.27973 | 0.27973 | 0.0 | 79.68 Neigh | 0.027335 | 0.027335 | 0.027335 | 0.0 | 7.79 Comm | 0.011543 | 0.011543 | 0.011543 | 0.0 | 3.29 Output | 7.1526e-05 | 7.1526e-05 | 7.1526e-05 | 0.0 | 0.02 Modify | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.11 Other | | 0.03202 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 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 : 832635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832635 -410.34512 -410.34512 343.4568 219.91478 -240.94072 1051.3963 -410.34512 0 832700 -410.35029 -410.35029 -6.0716874 2.036406 -27.463896 7.2124281 -410.35029 0 832800 -410.35034 -410.35034 0.082861123 1.1049863 -0.32787359 -0.52852935 -410.35034 0 832900 -410.35034 -410.35034 0.40230065 1.4006347 0.23234642 -0.42607919 -410.35034 0 833000 -410.35034 -410.35034 0.25584358 1.0595193 0.44588745 -0.73787604 -410.35034 0 833100 -410.35034 -410.35034 -0.086084575 -0.021494432 -0.15287991 -0.083879379 -410.35034 0 833200 -410.35034 -410.35034 -0.0015948861 -0.011337749 0.007562056 -0.0010089651 -410.35034 0 833300 -410.35034 -410.35034 -0.0029388865 -0.0013197541 0.0071886026 -0.014685508 -410.35034 0 833400 -410.35034 -410.35034 2.6365696e-05 3.024268e-05 2.486629e-05 2.3988118e-05 -410.35034 0 833422 -410.35034 -410.35034 -2.2110582e-07 -3.8650103e-07 -5.01908e-08 -2.2662564e-07 -410.35034 0 Loop time of 0.790239 on 1 procs for 787 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 = -410.345124384 -410.350343088 -410.350343088 Force two-norm initial, final = 0.984528 1.12902e-09 Force max component initial, final = 0.899124 3.30629e-10 Final line search alpha, max atom move = 1 3.30629e-10 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68383 | 0.68383 | 0.68383 | 0.0 | 86.53 Neigh | 0.027484 | 0.027484 | 0.027484 | 0.0 | 3.48 Comm | 0.019545 | 0.019545 | 0.019545 | 0.0 | 2.47 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 0.09 Other | | 0.0585 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3604 ave 3604 max 3604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 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 : 833422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833422 -410.25113 -410.25113 389.94765 114.77883 -177.06992 1232.1341 -410.25113 0 833500 -410.25817 -410.25817 29.643095 40.476455 59.809954 -11.357123 -410.25817 0 833600 -410.25825 -410.25825 2.1696987 -3.0664565 2.8135472 6.7620054 -410.25825 0 833700 -410.25825 -410.25825 -0.5605561 -1.0330194 1.7446676 -2.3933165 -410.25825 0 833800 -410.25825 -410.25825 0.93851089 0.98728295 1.2302721 0.59797757 -410.25825 0 833900 -410.25825 -410.25825 0.00010522277 0.0013290538 0.0047029114 -0.0057162969 -410.25825 0 833980 -410.25825 -410.25825 3.1866121e-07 1.9166136e-07 1.1783865e-06 -4.140642e-07 -410.25825 0 Loop time of 0.54442 on 1 procs for 558 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 = -410.251130105 -410.258248969 -410.258248969 Force two-norm initial, final = 1.12446 5.18307e-09 Force max component initial, final = 1.05398 1.17323e-09 Final line search alpha, max atom move = 1 1.17323e-09 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45317 | 0.45317 | 0.45317 | 0.0 | 83.24 Neigh | 0.030824 | 0.030824 | 0.030824 | 0.0 | 5.66 Comm | 0.014272 | 0.014272 | 0.014272 | 0.0 | 2.62 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 0.09 Other | | 0.04558 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 833980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833980 -410.14873 -410.14873 407.49286 16.640993 -114.19151 1320.0291 -410.14873 0 834000 -410.15615 -410.15615 22.395289 41.279063 41.298038 -15.391232 -410.15615 0 834100 -410.15689 -410.15689 6.5438568 -11.645696 22.081412 9.195855 -410.15689 0 834200 -410.1569 -410.1569 0.78976305 0.25400372 0.93943356 1.1758519 -410.1569 0 834300 -410.1569 -410.1569 1.5787198 1.3115384 2.6943914 0.73022973 -410.1569 0 834400 -410.1569 -410.1569 -0.16425051 -0.77448092 0.043971025 0.23775837 -410.1569 0 834500 -410.1569 -410.1569 -0.15156032 -0.043151873 -0.2179885 -0.1935406 -410.1569 0 834600 -410.1569 -410.1569 -0.093953832 -0.25540806 -0.060342609 0.033889175 -410.1569 0 834700 -410.1569 -410.1569 -0.00040120661 -0.14661308 -0.28038278 0.42579224 -410.1569 0 834800 -410.1569 -410.1569 -2.0217527e-05 -0.00082718383 0.00070648821 6.0043032e-05 -410.1569 0 834831 -410.1569 -410.1569 1.4937593e-05 -8.4464547e-05 -0.00065712556 0.00078640289 -410.1569 0 Loop time of 0.858625 on 1 procs for 851 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 = -410.148726667 -410.156899398 -410.156899398 Force two-norm initial, final = 1.19663 1.0304e-06 Force max component initial, final = 1.12952 6.72739e-07 Final line search alpha, max atom move = 1 6.72739e-07 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72196 | 0.72196 | 0.72196 | 0.0 | 84.08 Neigh | 0.031839 | 0.031839 | 0.031839 | 0.0 | 3.71 Comm | 0.022394 | 0.022394 | 0.022394 | 0.0 | 2.61 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.09 Other | | 0.08145 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 834831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834831 -410.04381 -410.04381 424.57395 -43.080201 -52.190348 1368.9924 -410.04381 0 834900 -410.05231 -410.05231 42.613028 96.662374 25.319779 5.8569311 -410.05231 0 835000 -410.0524 -410.0524 -14.697142 -21.440177 -7.9105486 -14.740699 -410.0524 0 835100 -410.05243 -410.05243 1.1434731 0.85124135 1.5368867 1.0422913 -410.05243 0 835200 -410.05243 -410.05243 -0.0037298402 0.011511485 -0.018937694 -0.0037633116 -410.05243 0 835300 -410.05243 -410.05243 4.262074e-06 -0.00038475479 0.00027260465 0.00012493636 -410.05243 0 835400 -410.05243 -410.05243 3.4585617e-07 3.4614813e-05 -4.4294508e-05 1.0717264e-05 -410.05243 0 835444 -410.05243 -410.05243 1.2612139e-07 1.2227256e-07 1.5500975e-07 1.0108187e-07 -410.05243 0 Loop time of 0.525222 on 1 procs for 613 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 = -410.043807419 -410.052425814 -410.052425814 Force two-norm initial, final = 1.23858 9.37048e-10 Force max component initial, final = 1.1718 2.18766e-10 Final line search alpha, max atom move = 1 2.18766e-10 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41159 | 0.41159 | 0.41159 | 0.0 | 78.36 Neigh | 0.047074 | 0.047074 | 0.047074 | 0.0 | 8.96 Comm | 0.018151 | 0.018151 | 0.018151 | 0.0 | 3.46 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.10 Other | | 0.04773 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 116 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 835444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835444 -409.94242 -409.94242 445.28244 -59.073862 3.1245687 1391.7966 -409.94242 0 835500 -409.95077 -409.95077 -33.003319 -61.849017 -12.360344 -24.800595 -409.95077 0 835600 -409.95094 -409.95094 2.6494214 0.38618451 -2.5335845 10.095664 -409.95094 0 835700 -409.95095 -409.95095 0.13111092 0.1078252 0.52542798 -0.23992043 -409.95095 0 835800 -409.95095 -409.95095 -0.0091239324 0.15872408 -0.15851215 -0.027583728 -409.95095 0 835900 -409.95095 -409.95095 -0.002414762 -0.0019522832 -0.015222611 0.0099306081 -409.95095 0 836000 -409.95095 -409.95095 -0.0020373582 -0.001821714 -0.0020805759 -0.0022097845 -409.95095 0 836100 -409.95095 -409.95095 -9.5910356e-05 -8.7826353e-05 -0.00010833599 -9.1568723e-05 -409.95095 0 836143 -409.95095 -409.95095 8.3819946e-06 -2.5603283e-07 2.3252615e-06 2.3076755e-05 -409.95095 0 Loop time of 0.56063 on 1 procs for 699 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 = -409.942419866 -409.950948084 -409.950948084 Force two-norm initial, final = 1.25605 2.97484e-08 Force max component initial, final = 1.19174 1.97562e-08 Final line search alpha, max atom move = 1 1.97562e-08 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46185 | 0.46185 | 0.46185 | 0.0 | 82.38 Neigh | 0.027902 | 0.027902 | 0.027902 | 0.0 | 4.98 Comm | 0.018512 | 0.018512 | 0.018512 | 0.0 | 3.30 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.11 Other | | 0.05161 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3605 ave 3605 max 3605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 836143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836143 -409.84967 -409.84967 443.62594 -63.32937 38.073899 1356.1333 -409.84967 0 836200 -409.85726 -409.85726 -17.299759 185.45753 -247.23915 9.8823407 -409.85726 0 836300 -409.8574 -409.8574 0.045040748 0.51889581 -0.10602887 -0.2777447 -409.8574 0 836400 -409.8574 -409.8574 0.52743884 2.1679285 0.29131791 -0.87692991 -409.8574 0 836500 -409.8574 -409.8574 0.00013780332 -0.046917417 0.001078983 0.046251843 -409.8574 0 836600 -409.8574 -409.8574 0.00012163213 0.00036344599 0.00045756435 -0.00045611394 -409.8574 0 836700 -409.8574 -409.8574 7.4225344e-08 -1.7987036e-07 -1.4897883e-07 5.5152522e-07 -409.8574 0 836800 -409.8574 -409.8574 2.8804681e-08 1.1155136e-07 4.273465e-08 -6.7871964e-08 -409.8574 0 836900 -409.8574 -409.8574 -2.1276149e-08 -2.5063344e-08 -1.7322343e-08 -2.1442759e-08 -409.8574 0 836903 -409.8574 -409.8574 -1.415382e-08 -3.709037e-09 -1.6465774e-08 -2.228665e-08 -409.8574 0 Loop time of 0.653174 on 1 procs for 760 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 = -409.849670322 -409.857401611 -409.857401611 Force two-norm initial, final = 1.2213 2.49745e-11 Force max component initial, final = 1.16164 1.90877e-11 Final line search alpha, max atom move = 1 1.90877e-11 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52681 | 0.52681 | 0.52681 | 0.0 | 80.65 Neigh | 0.051602 | 0.051602 | 0.051602 | 0.0 | 7.90 Comm | 0.019047 | 0.019047 | 0.019047 | 0.0 | 2.92 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.10 Other | | 0.05489 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3605 ave 3605 max 3605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 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 : 836903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836903 -409.85747 -409.85747 -0.38070013 -0.086898444 0.2117671 -1.266969 -409.85747 0 836970 -409.85747 -409.85747 0.00045764117 0.0012423789 -0.00058667386 0.00071721846 -409.85747 0 Loop time of 0.0582011 on 1 procs for 67 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.857472761 -409.857472767 -409.857472767 Force two-norm initial, final = 0.00113517 2.92511e-06 Force max component initial, final = 0.00108567 1.0646e-06 Final line search alpha, max atom move = 1 1.0646e-06 Iterations, force evaluations = 67 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050246 | 0.050246 | 0.050246 | 0.0 | 86.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018113 | 0.0018113 | 0.0018113 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.12 Other | | 0.006077 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3605 ave 3605 max 3605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 836970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836970 -409.76798 -409.76798 395.31725 -95.089348 42.602667 1238.4384 -409.76798 0 837000 -409.77395 -409.77395 -83.844819 -187.00836 -33.820619 -30.705472 -409.77395 0 837100 -409.77424 -409.77424 -0.56314427 0.09392474 4.6625445 -6.445902 -409.77424 0 837200 -409.77424 -409.77424 -0.84728607 -0.93689222 -1.2079078 -0.39705819 -409.77424 0 837300 -409.77424 -409.77424 -0.67256827 -0.61745978 -0.68820034 -0.7120447 -409.77424 0 837400 -409.77424 -409.77424 -0.090932716 -0.28734847 0.084449654 -0.069899336 -409.77424 0 837500 -409.77424 -409.77424 -0.011064211 0.010710589 -0.024330571 -0.019572651 -409.77424 0 837600 -409.77424 -409.77424 -0.0025543242 -0.0014638407 -0.0048981881 -0.0013009439 -409.77424 0 837700 -409.77424 -409.77424 1.3180929e-06 -5.0715588e-05 -0.00018263695 0.00023730682 -409.77424 0 837800 -409.77424 -409.77424 7.1519492e-09 5.8934902e-09 9.221657e-09 6.3407004e-09 -409.77424 0 837888 -409.77424 -409.77424 2.1764082e-08 3.0792033e-08 2.1230818e-08 1.3269395e-08 -409.77424 0 Loop time of 0.919691 on 1 procs for 918 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 = -409.767976146 -409.774241188 -409.774241188 Force two-norm initial, final = 1.11588 3.45542e-11 Force max component initial, final = 1.06123 2.63993e-11 Final line search alpha, max atom move = 1 2.63993e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77908 | 0.77908 | 0.77908 | 0.0 | 84.71 Neigh | 0.033814 | 0.033814 | 0.033814 | 0.0 | 3.68 Comm | 0.027042 | 0.027042 | 0.027042 | 0.0 | 2.94 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00077534 | 0.00077534 | 0.00077534 | 0.0 | 0.08 Other | | 0.07882 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 70 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 : 837888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837888 -409.69682 -409.69682 317.33195 -141.6276 28.94476 1064.6787 -409.69682 0 837900 -409.70069 -409.70069 -49.410893 -57.442622 -63.287314 -27.502742 -409.70069 0 838000 -409.70141 -409.70141 1.5564899 -1.3769932 13.772496 -7.7260328 -409.70141 0 838100 -409.70142 -409.70142 -2.3159844 -2.8736172 -2.5070061 -1.56733 -409.70142 0 838200 -409.70142 -409.70142 -0.88151106 -1.3463503 -0.69816078 -0.60002212 -409.70142 0 838300 -409.70142 -409.70142 0.036729205 0.012236717 0.059826328 0.03812457 -409.70142 0 838400 -409.70142 -409.70142 0.0031314436 -0.016010917 0.012273067 0.013132181 -409.70142 0 838500 -409.70142 -409.70142 6.8524529e-05 6.3171472e-05 0.00014486578 -2.4636692e-06 -409.70142 0 838600 -409.70142 -409.70142 2.6851695e-08 -6.8324303e-09 -5.4369635e-09 9.282448e-08 -409.70142 0 838668 -409.70142 -409.70142 -5.8550903e-10 -4.2507981e-09 -2.3946663e-09 4.8889374e-09 -409.70142 0 Loop time of 0.632526 on 1 procs for 780 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 = -409.696817821 -409.701421751 -409.701421751 Force two-norm initial, final = 0.964288 1.419e-11 Force max component initial, final = 0.912642 4.1903e-12 Final line search alpha, max atom move = 1 4.1903e-12 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51901 | 0.51901 | 0.51901 | 0.0 | 82.05 Neigh | 0.032534 | 0.032534 | 0.032534 | 0.0 | 5.14 Comm | 0.020613 | 0.020613 | 0.020613 | 0.0 | 3.26 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.11 Other | | 0.05952 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 838668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838668 -409.63543 -409.63543 252.83402 -145.22089 19.845981 883.87696 -409.63543 0 838700 -409.63844 -409.63844 0.50133966 -43.855688 4.0683761 41.291331 -409.63844 0 838800 -409.63862 -409.63862 -6.6873928 -8.6482996 -8.5943748 -2.8195042 -409.63862 0 838900 -409.63863 -409.63863 -6.4656633 -8.8109408 -2.6342619 -7.9517873 -409.63863 0 839000 -409.63863 -409.63863 -1.5593942 0.47057135 0.18548786 -5.3342417 -409.63863 0 839100 -409.63864 -409.63864 -0.45542788 -0.60491677 -0.47926537 -0.28210151 -409.63864 0 839200 -409.63864 -409.63864 -0.27518375 -0.26079046 -0.32861365 -0.23614713 -409.63864 0 839300 -409.63864 -409.63864 -0.21467312 -0.11435332 -0.25280181 -0.27686423 -409.63864 0 839400 -409.63864 -409.63864 -0.12568313 -0.1826654 -0.216111 0.021727003 -409.63864 0 839443 -409.63864 -409.63864 -0.0021629542 -0.01253906 0.014179481 -0.0081292845 -409.63864 0 Loop time of 0.766855 on 1 procs for 775 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.635432632 -409.638635852 -409.638635852 Force two-norm initial, final = 0.804338 3.50394e-05 Force max component initial, final = 0.757869 1.21603e-05 Final line search alpha, max atom move = 1 1.21603e-05 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58548 | 0.58548 | 0.58548 | 0.0 | 76.35 Neigh | 0.04062 | 0.04062 | 0.04062 | 0.0 | 5.30 Comm | 0.045187 | 0.045187 | 0.045187 | 0.0 | 5.89 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.09 Other | | 0.09466 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 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 : 839443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839443 -409.58405 -409.58405 212.85969 -93.903026 19.882742 712.59936 -409.58405 0 839500 -409.58614 -409.58614 -1.8163596 -0.92862045 -4.5770915 0.056633052 -409.58614 0 839600 -409.58617 -409.58617 0.95686979 2.2654732 1.7317296 -1.1265934 -409.58617 0 839700 -409.58617 -409.58617 1.0701342 -0.1044965 0.5055334 2.8093657 -409.58617 0 839800 -409.58617 -409.58617 0.09581701 0.0923046 0.078368537 0.11677789 -409.58617 0 839900 -409.58617 -409.58617 -0.0040182962 -0.0038609736 -0.0054906854 -0.0027032296 -409.58617 0 840000 -409.58617 -409.58617 -2.2748506e-07 8.7785339e-07 5.8720515e-06 -7.4323601e-06 -409.58617 0 840070 -409.58617 -409.58617 -1.9892617e-08 -1.8105908e-08 -4.2408793e-08 8.3685036e-10 -409.58617 0 Loop time of 0.672836 on 1 procs for 627 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 = -409.58404534 -409.586168216 -409.586168216 Force two-norm initial, final = 0.646403 4.39191e-11 Force max component initial, final = 0.611148 3.63772e-11 Final line search alpha, max atom move = 1 3.63772e-11 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57882 | 0.57882 | 0.57882 | 0.0 | 86.03 Neigh | 0.016598 | 0.016598 | 0.016598 | 0.0 | 2.47 Comm | 0.01536 | 0.01536 | 0.01536 | 0.0 | 2.28 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.08 Other | | 0.06139 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 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 : 840070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840070 -409.54358 -409.54358 178.19531 -28.316441 19.722966 543.17939 -409.54358 0 840100 -409.54478 -409.54478 -12.226326 -16.632316 -0.1710793 -19.875582 -409.54478 0 840200 -409.54486 -409.54486 -0.038958585 0.23588846 0.4900707 -0.84283491 -409.54486 0 840300 -409.54486 -409.54486 0.56957105 1.2520475 0.76932494 -0.3126593 -409.54486 0 840400 -409.54486 -409.54486 0.096198418 0.12364524 -0.0409637 0.20591371 -409.54486 0 840500 -409.54486 -409.54486 -0.077375138 -0.045454236 -0.14975742 -0.036913762 -409.54486 0 840600 -409.54486 -409.54486 -6.3833229e-05 0.00054704399 -0.0010151754 0.00027663174 -409.54486 0 840700 -409.54486 -409.54486 1.9355843e-06 -1.9980649e-06 -5.7670079e-06 1.3571826e-05 -409.54486 0 840800 -409.54486 -409.54486 2.0059214e-08 1.8404918e-09 8.825825e-09 4.9511324e-08 -409.54486 0 840842 -409.54486 -409.54486 1.6929096e-08 -5.6973698e-09 1.3015914e-08 4.3468745e-08 -409.54486 0 Loop time of 0.773077 on 1 procs for 772 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 = -409.543584644 -409.544856228 -409.544856228 Force two-norm initial, final = 0.490227 5.52306e-11 Force max component initial, final = 0.465939 3.72867e-11 Final line search alpha, max atom move = 1 3.72867e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61225 | 0.61225 | 0.61225 | 0.0 | 79.20 Neigh | 0.066479 | 0.066479 | 0.066479 | 0.0 | 8.60 Comm | 0.022718 | 0.022718 | 0.022718 | 0.0 | 2.94 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00085998 | 0.00085998 | 0.00085998 | 0.0 | 0.11 Other | | 0.0706 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3596 ave 3596 max 3596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 840842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840842 -409.51517 -409.51517 129.99934 9.0213527 12.881545 368.09514 -409.51517 0 840900 -409.51577 -409.51577 -7.6180948 -13.260842 -31.993449 22.400007 -409.51577 0 841000 -409.51578 -409.51578 -0.054700296 0.44399666 -0.011275835 -0.59682171 -409.51578 0 841100 -409.51578 -409.51578 0.30009738 0.34680245 0.19723427 0.35625542 -409.51578 0 841200 -409.51578 -409.51578 0.14045659 0.40079936 -0.20950586 0.23007627 -409.51578 0 841300 -409.51578 -409.51578 0.012011607 0.02238534 0.0027228012 0.01092668 -409.51578 0 841339 -409.51578 -409.51578 -0.0057795071 -0.0062285799 -0.0061943068 -0.0049156346 -409.51578 0 Loop time of 0.56138 on 1 procs for 497 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 = -409.515170894 -409.515780325 -409.515780325 Force two-norm initial, final = 0.332436 1.05346e-05 Force max component initial, final = 0.315804 5.34444e-06 Final line search alpha, max atom move = 1 5.34444e-06 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48245 | 0.48245 | 0.48245 | 0.0 | 85.94 Neigh | 0.018099 | 0.018099 | 0.018099 | 0.0 | 3.22 Comm | 0.014565 | 0.014565 | 0.014565 | 0.0 | 2.59 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.10 Other | | 0.04561 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3596 ave 3596 max 3596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 841339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841339 -409.49995 -409.49995 68.218501 14.259411 0.7576985 189.63839 -409.49995 0 841400 -409.50012 -409.50012 3.1530735 2.6590205 3.0080809 3.7921191 -409.50012 0 841500 -409.50013 -409.50013 1.0518134 1.3784367 0.61814298 1.1588605 -409.50013 0 841600 -409.50013 -409.50013 0.23370155 0.35551672 0.12121186 0.22437608 -409.50013 0 841700 -409.50013 -409.50013 -0.5992801 -0.85060465 -0.41313104 -0.5341046 -409.50013 0 841800 -409.50013 -409.50013 -0.0011147561 0.0071399592 -0.0073050637 -0.0031791637 -409.50013 0 841900 -409.50013 -409.50013 -2.3225024e-06 9.8568658e-05 6.444184e-05 -0.00016997801 -409.50013 0 842000 -409.50013 -409.50013 1.4597807e-07 4.1689e-07 8.700533e-08 -6.5961119e-08 -409.50013 0 842100 -409.50013 -409.50013 2.0544541e-08 3.3761945e-07 -1.3570218e-07 -1.4028365e-07 -409.50013 0 842143 -409.50013 -409.50013 -2.1007948e-08 -2.6790103e-08 -1.6052819e-08 -2.0180924e-08 -409.50013 0 Loop time of 1.05255 on 1 procs for 804 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 = -409.499953623 -409.500127725 -409.500127725 Force two-norm initial, final = 0.172131 3.22762e-11 Force max component initial, final = 0.162719 2.29886e-11 Final line search alpha, max atom move = 1 2.29886e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89426 | 0.89426 | 0.89426 | 0.0 | 84.96 Neigh | 0.012491 | 0.012491 | 0.012491 | 0.0 | 1.19 Comm | 0.037606 | 0.037606 | 0.037606 | 0.0 | 3.57 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00085711 | 0.00085711 | 0.00085711 | 0.0 | 0.08 Other | | 0.1072 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3596 ave 3596 max 3596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 842143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842143 -409.49882 -409.49882 5.4565017 13.12922 -12.079488 15.319773 -409.49882 0 842200 -409.49883 -409.49883 -0.019282938 -0.3534465 0.12196931 0.17362838 -409.49883 0 842300 -409.49883 -409.49883 0.070835705 -0.2040588 -0.038905364 0.45547128 -409.49883 0 842400 -409.49883 -409.49883 -0.029634492 0.095499143 0.047184651 -0.23158727 -409.49883 0 842500 -409.49883 -409.49883 -0.17740556 -0.16388288 -0.15117175 -0.21716207 -409.49883 0 842600 -409.49883 -409.49883 0.0053228717 0.0092729485 0.0056137357 0.0010819309 -409.49883 0 842700 -409.49883 -409.49883 0.026047692 0.018025515 0.021236749 0.038880812 -409.49883 0 842800 -409.49883 -409.49883 0.0017767655 0.0009468977 0.0010625875 0.0033208114 -409.49883 0 842900 -409.49883 -409.49883 -3.8398495e-05 -0.0028443638 -4.0185493e-05 0.0027693539 -409.49883 0 843000 -409.49883 -409.49883 3.6306358e-08 -1.8954756e-07 7.0290502e-08 2.2817613e-07 -409.49883 0 843009 -409.49883 -409.49883 -6.8138518e-08 -8.0509609e-08 -6.4600902e-08 -5.9305045e-08 -409.49883 0 Loop time of 1.00974 on 1 procs for 866 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 = -409.49882006 -409.4988304 -409.4988304 Force two-norm initial, final = 0.0243974 1.07887e-10 Force max component initial, final = 0.013146 6.90854e-11 Final line search alpha, max atom move = 1 6.90854e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90391 | 0.90391 | 0.90391 | 0.0 | 89.52 Neigh | 0.0039771 | 0.0039771 | 0.0039771 | 0.0 | 0.39 Comm | 0.022146 | 0.022146 | 0.022146 | 0.0 | 2.19 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00089979 | 0.00089979 | 0.00089979 | 0.0 | 0.09 Other | | 0.07864 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 843009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843009 -409.51174 -409.51174 -57.241864 9.240711 -25.321072 -155.64523 -409.51174 0 843100 -409.51187 -409.51187 -2.159932 1.6494881 -5.6285024 -2.5007815 -409.51187 0 843200 -409.51187 -409.51187 -1.5720256 -0.18576395 -1.3657819 -3.164531 -409.51187 0 843300 -409.51187 -409.51187 -0.55453604 -0.99607962 0.11679895 -0.78432744 -409.51187 0 843400 -409.51187 -409.51187 -0.0060381355 0.010705155 -0.0099586448 -0.018860917 -409.51187 0 843500 -409.51187 -409.51187 0.00067735268 0.0026888392 -0.00073532647 7.8545267e-05 -409.51187 0 843600 -409.51187 -409.51187 -1.3942418e-06 -1.229362e-05 1.3935267e-05 -5.8243722e-06 -409.51187 0 843700 -409.51187 -409.51187 6.3066047e-09 -2.0015695e-08 -2.3288819e-08 6.2224328e-08 -409.51187 0 843741 -409.51187 -409.51187 2.8370683e-08 -1.5310142e-09 4.5512247e-08 4.1130817e-08 -409.51187 0 Loop time of 0.862232 on 1 procs for 732 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 = -409.511743021 -409.511867095 -409.511867095 Force two-norm initial, final = 0.143029 5.80294e-11 Force max component initial, final = 0.133561 3.90531e-11 Final line search alpha, max atom move = 1 3.90531e-11 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75524 | 0.75524 | 0.75524 | 0.0 | 87.59 Neigh | 0.025934 | 0.025934 | 0.025934 | 0.0 | 3.01 Comm | 0.018804 | 0.018804 | 0.018804 | 0.0 | 2.18 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.09 Other | | 0.06136 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3596 ave 3596 max 3596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 843741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843741 -409.53774 -409.53774 -120.42215 4.5369513 -38.640513 -327.16288 -409.53774 0 843800 -409.53824 -409.53824 -5.9236674 8.9547777 -29.345881 2.6201011 -409.53824 0 843900 -409.53825 -409.53825 -0.0084931015 1.4804841 -1.056652 -0.44931139 -409.53825 0 844000 -409.53825 -409.53825 0.1370507 0.11525411 0.3118229 -0.015924918 -409.53825 0 844100 -409.53825 -409.53825 -0.13987571 -0.11650752 -0.16686699 -0.13625262 -409.53825 0 844160 -409.53825 -409.53825 0.0032582147 0.0073360839 0.0067904552 -0.0043518951 -409.53825 0 Loop time of 0.606048 on 1 procs for 419 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 = -409.537735045 -409.538245607 -409.538245607 Force two-norm initial, final = 0.297154 9.40539e-06 Force max component initial, final = 0.280726 6.29395e-06 Final line search alpha, max atom move = 1 6.29395e-06 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47706 | 0.47706 | 0.47706 | 0.0 | 78.72 Neigh | 0.047324 | 0.047324 | 0.047324 | 0.0 | 7.81 Comm | 0.012752 | 0.012752 | 0.012752 | 0.0 | 2.10 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.08 Other | | 0.06833 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15593 ave 15593 max 15593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15593 Ave neighs/atom = 134.422 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 : 844160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844160 -409.57569 -409.57569 -173.72901 25.015622 -47.146221 -499.05644 -409.57569 0 844200 -409.57679 -409.57679 0.57936385 -17.784916 -8.8134903 28.336498 -409.57679 0 844300 -409.57684 -409.57684 -0.94128597 -1.1096188 -0.80242402 -0.91181506 -409.57684 0 844400 -409.57684 -409.57684 -0.94010781 -0.91348556 -0.3182685 -1.5885694 -409.57684 0 844500 -409.57684 -409.57684 -0.38483046 -0.99386917 -0.47335089 0.31272869 -409.57684 0 844600 -409.57684 -409.57684 0.11130115 0.27957897 -0.073000752 0.12732522 -409.57684 0 844606 -409.57684 -409.57684 0.00075384328 0.0072425496 -0.0051674224 0.0001864026 -409.57684 0 Loop time of 0.590617 on 1 procs for 446 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.575690882 -409.576839578 -409.576839578 Force two-norm initial, final = 0.451337 1.83549e-05 Force max component initial, final = 0.428171 6.21249e-06 Final line search alpha, max atom move = 1 6.21249e-06 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49126 | 0.49126 | 0.49126 | 0.0 | 83.18 Neigh | 0.024267 | 0.024267 | 0.024267 | 0.0 | 4.11 Comm | 0.014719 | 0.014719 | 0.014719 | 0.0 | 2.49 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.08 Other | | 0.05977 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 844606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844606 -409.62494 -409.62494 -214.34839 75.578458 -46.358778 -672.26485 -409.62494 0 844700 -409.62695 -409.62695 5.9978487 -12.66092 39.042827 -8.3883614 -409.62695 0 844800 -409.62696 -409.62696 4.8588406 5.2821982 1.767853 7.5264706 -409.62696 0 844900 -409.62696 -409.62696 0.68384393 -0.32520139 0.99613964 1.3805935 -409.62696 0 845000 -409.62696 -409.62696 -0.25605614 0.011784119 -0.66954462 -0.11040792 -409.62696 0 845100 -409.62696 -409.62696 -0.036787892 -0.17622548 -0.012447863 0.078309671 -409.62696 0 845200 -409.62696 -409.62696 -0.004026101 -0.0076900719 0.0058505917 -0.010238823 -409.62696 0 845300 -409.62696 -409.62696 -0.02484836 -0.01989198 -0.10814204 0.053488934 -409.62696 0 845400 -409.62696 -409.62696 -1.287816e-06 -1.3269228e-06 -1.3435181e-06 -1.1930069e-06 -409.62696 0 845500 -409.62696 -409.62696 -3.499122e-08 -1.8651283e-08 -4.6302684e-08 -4.0019692e-08 -409.62696 0 845507 -409.62696 -409.62696 1.0453079e-08 6.9147879e-09 1.3712867e-08 1.0731582e-08 -409.62696 0 Loop time of 0.852888 on 1 procs for 901 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 = -409.62493624 -409.626960778 -409.626960778 Force two-norm initial, final = 0.607703 1.91314e-11 Force max component initial, final = 0.576679 1.1761e-11 Final line search alpha, max atom move = 1 1.1761e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7121 | 0.7121 | 0.7121 | 0.0 | 83.49 Neigh | 0.02621 | 0.02621 | 0.02621 | 0.0 | 3.07 Comm | 0.027238 | 0.027238 | 0.027238 | 0.0 | 3.19 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.03 Modify | 0.0010099 | 0.0010099 | 0.0010099 | 0.0 | 0.12 Other | | 0.0861 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 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 : 845507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845507 -409.68529 -409.68529 -254.90454 121.88858 -40.17439 -846.4278 -409.68529 0 845600 -409.6884 -409.6884 0.43106152 -14.844057 14.928028 1.2092128 -409.6884 0 845700 -409.68844 -409.68844 -3.6897803 -4.5150695 -1.5297991 -5.0244724 -409.68844 0 845800 -409.68844 -409.68844 1.5928962 0.73905617 1.5597984 2.4798341 -409.68844 0 845900 -409.68844 -409.68844 0.015551584 -0.11267216 0.12528026 0.034046654 -409.68844 0 846000 -409.68844 -409.68844 -0.00051873129 -0.0056910286 -0.0075768138 0.011711649 -409.68844 0 846100 -409.68844 -409.68844 -0.0072344467 0.01883129 -0.0064771069 -0.034057524 -409.68844 0 846183 -409.68844 -409.68844 0.0029757197 0.0053564414 -0.0048310729 0.0084017906 -409.68844 0 Loop time of 1.02384 on 1 procs for 676 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.685286636 -409.688442029 -409.688442029 Force two-norm initial, final = 0.765247 1.17437e-05 Force max component initial, final = 0.725923 7.20634e-06 Final line search alpha, max atom move = 1 7.20634e-06 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8727 | 0.8727 | 0.8727 | 0.0 | 85.24 Neigh | 0.046304 | 0.046304 | 0.046304 | 0.0 | 4.52 Comm | 0.022229 | 0.022229 | 0.022229 | 0.0 | 2.17 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.08 Other | | 0.08171 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 92 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 846183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846183 -409.75707 -409.75707 -308.9443 125.61593 -38.611471 -1013.8373 -409.75707 0 846200 -409.76108 -409.76108 -59.237367 -78.203271 -49.937083 -49.571749 -409.76108 0 846300 -409.7616 -409.7616 20.439023 41.494263 -7.3788827 27.20169 -409.7616 0 846400 -409.76161 -409.76161 -0.22230611 -0.31704072 -0.47739181 0.12751419 -409.76161 0 846500 -409.76161 -409.76161 -0.097696743 -0.36903238 0.23663556 -0.16069341 -409.76161 0 846600 -409.76161 -409.76161 -0.013303635 -0.015394279 -0.018119368 -0.0063972573 -409.76161 0 846700 -409.76161 -409.76161 7.9206855e-06 3.6574381e-05 -0.00021901653 0.00020620421 -409.76161 0 846800 -409.76161 -409.76161 5.956337e-08 -1.4142776e-07 3.2363594e-07 -3.5180676e-09 -409.76161 0 846900 -409.76161 -409.76161 -1.4751726e-08 -8.5578032e-08 1.10429e-09 4.0218565e-08 -409.76161 0 846953 -409.76161 -409.76161 3.6562605e-08 5.9383368e-08 3.070025e-08 1.9604196e-08 -409.76161 0 Loop time of 1.02148 on 1 procs for 770 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 = -409.757068737 -409.761610015 -409.761610015 Force two-norm initial, final = 0.913224 6.11268e-11 Force max component initial, final = 0.869274 5.08918e-11 Final line search alpha, max atom move = 1 5.08918e-11 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83902 | 0.83902 | 0.83902 | 0.0 | 82.14 Neigh | 0.031361 | 0.031361 | 0.031361 | 0.0 | 3.07 Comm | 0.035592 | 0.035592 | 0.035592 | 0.0 | 3.48 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00086832 | 0.00086832 | 0.00086832 | 0.0 | 0.09 Other | | 0.1145 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 846953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846953 -409.84105 -409.84105 -373.78812 83.991851 -44.667143 -1160.6891 -409.84105 0 847000 -409.8469 -409.8469 -51.088175 -117.71686 27.27202 -62.819681 -409.8469 0 847100 -409.84712 -409.84712 2.0518964 0.26041056 2.864424 3.0308545 -409.84712 0 847200 -409.84712 -409.84712 1.5050646 2.758356 1.4416069 0.31523081 -409.84712 0 847300 -409.84713 -409.84713 0.60174233 -0.05666899 0.66442048 1.1974755 -409.84713 0 847400 -409.84713 -409.84713 -0.046969741 -0.20087816 0.033976882 0.025992055 -409.84713 0 847500 -409.84713 -409.84713 0.011807384 0.0090601198 0.033964206 -0.0076021735 -409.84713 0 847600 -409.84713 -409.84713 0.012277761 -0.0090072945 0.02852133 0.017319248 -409.84713 0 847700 -409.84713 -409.84713 1.4502012e-05 -5.0644912e-05 -8.1454984e-05 0.00017560593 -409.84713 0 847800 -409.84713 -409.84713 -3.0640336e-08 -5.0340169e-10 -1.4406037e-07 5.2642761e-08 -409.84713 0 847810 -409.84713 -409.84713 -1.4561333e-08 -4.0319105e-09 -4.4006941e-08 4.3548526e-09 -409.84713 0 Loop time of 0.902562 on 1 procs for 857 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.84104858 -409.84712577 -409.84712577 Force two-norm initial, final = 1.0413 4.17017e-11 Force max component initial, final = 0.994877 3.77076e-11 Final line search alpha, max atom move = 1 3.77076e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74878 | 0.74878 | 0.74878 | 0.0 | 82.96 Neigh | 0.038738 | 0.038738 | 0.038738 | 0.0 | 4.29 Comm | 0.025154 | 0.025154 | 0.025154 | 0.0 | 2.79 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.02 Modify | 0.0009203 | 0.0009203 | 0.0009203 | 0.0 | 0.10 Other | | 0.08877 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 847810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847810 -409.93763 -409.93763 -422.74313 41.623313 -42.697247 -1267.1555 -409.93763 0 847900 -409.94507 -409.94507 17.26878 17.03089 34.762404 0.013046328 -409.94507 0 848000 -409.94509 -409.94509 0.090624516 -0.091803585 -0.715533 1.0792101 -409.94509 0 848100 -409.94509 -409.94509 -0.034518997 0.30613074 0.12486233 -0.53455006 -409.94509 0 848200 -409.94509 -409.94509 0.28927651 -0.25482226 0.13476942 0.98788237 -409.94509 0 848300 -409.94509 -409.94509 0.021671263 0.0051903648 0.046217052 0.013606373 -409.94509 0 848400 -409.94509 -409.94509 0.0013300763 0.00086765235 -0.011340712 0.014463289 -409.94509 0 848500 -409.94509 -409.94509 0.00043629581 0.00064066094 0.00062703061 4.1195888e-05 -409.94509 0 848558 -409.94509 -409.94509 -0.00044943892 -0.00057991492 -0.00037910471 -0.00038929714 -409.94509 0 Loop time of 1.09959 on 1 procs for 748 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 = -409.937626598 -409.945086137 -409.945086137 Force two-norm initial, final = 1.13616 6.82009e-07 Force max component initial, final = 1.08573 4.96601e-07 Final line search alpha, max atom move = 1 4.96601e-07 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9369 | 0.9369 | 0.9369 | 0.0 | 85.21 Neigh | 0.035578 | 0.035578 | 0.035578 | 0.0 | 3.24 Comm | 0.034976 | 0.034976 | 0.034976 | 0.0 | 3.18 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.07 Other | | 0.09115 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 848558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848558 -410.04525 -410.04525 -434.88858 26.234346 -15.556208 -1315.3439 -410.04525 0 848600 -410.05327 -410.05327 -236.70394 -317.65813 -309.20221 -83.251471 -410.05327 0 848700 -410.05356 -410.05356 -0.98631276 -0.46388008 -0.76113713 -1.7339211 -410.05356 0 848800 -410.05356 -410.05356 0.82223248 0.40115395 0.97711627 1.0884272 -410.05356 0 848900 -410.05356 -410.05356 0.047284137 -0.30300821 0.19378684 0.25107378 -410.05356 0 849000 -410.05356 -410.05356 -0.00087223023 0.011781483 -0.013048094 -0.0013500794 -410.05356 0 849100 -410.05356 -410.05356 -3.1106272e-06 -2.7236195e-06 9.9345912e-07 -7.6017211e-06 -410.05356 0 849143 -410.05356 -410.05356 1.2150262e-07 8.7329757e-07 -1.6298806e-06 1.1210909e-06 -410.05356 0 Loop time of 0.745705 on 1 procs for 585 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 = -410.045250472 -410.053562606 -410.053562606 Force two-norm initial, final = 1.18086 2.80741e-09 Force max component initial, final = 1.12657 1.39543e-09 Final line search alpha, max atom move = 1 1.39543e-09 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61223 | 0.61223 | 0.61223 | 0.0 | 82.10 Neigh | 0.058356 | 0.058356 | 0.058356 | 0.0 | 7.83 Comm | 0.018189 | 0.018189 | 0.018189 | 0.0 | 2.44 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00067925 | 0.00067925 | 0.00067925 | 0.0 | 0.09 Other | | 0.05614 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 849143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849143 -410.15951 -410.15951 -411.78707 21.957346 36.597926 -1293.9165 -410.15951 0 849200 -410.16762 -410.16762 4.0840468 41.397305 -37.183761 8.0385967 -410.16762 0 849300 -410.16789 -410.16789 0.9080306 -0.55725568 5.1687639 -1.8874164 -410.16789 0 849400 -410.16789 -410.16789 1.8112621 1.704859 3.6896327 0.039294682 -410.16789 0 849500 -410.1679 -410.1679 -0.44142833 3.2156827 -4.6945779 0.15461029 -410.1679 0 849600 -410.1679 -410.1679 -0.0054675135 -0.083758566 -0.094146149 0.16150217 -410.1679 0 849700 -410.1679 -410.1679 -0.0021140704 -4.6517894e-05 0.032892449 -0.039188143 -410.1679 0 849800 -410.1679 -410.1679 -0.00072439002 0.0039065108 0.00044507564 -0.0065247566 -410.1679 0 849900 -410.1679 -410.1679 3.3507889e-05 3.4902507e-05 3.2007339e-05 3.3613823e-05 -410.1679 0 849938 -410.1679 -410.1679 7.1588692e-06 4.1328474e-06 1.3701203e-05 3.6425571e-06 -410.1679 0 Loop time of 0.988605 on 1 procs for 795 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 = -410.15950871 -410.167896003 -410.167896003 Force two-norm initial, final = 1.16511 1.29218e-08 Force max component initial, final = 1.10778 1.17257e-08 Final line search alpha, max atom move = 1 1.17257e-08 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76826 | 0.76826 | 0.76826 | 0.0 | 77.71 Neigh | 0.042692 | 0.042692 | 0.042692 | 0.0 | 4.32 Comm | 0.072469 | 0.072469 | 0.072469 | 0.0 | 7.33 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00090837 | 0.00090837 | 0.00090837 | 0.0 | 0.09 Other | | 0.1041 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 89 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 849938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849938 -410.27354 -410.27354 -365.86973 1.8577834 102.35499 -1201.822 -410.27354 0 850000 -410.28098 -410.28098 -3.7457456 -1.0083615 -6.7227154 -3.5061599 -410.28098 0 850100 -410.28116 -410.28116 -2.287453 8.1459055 -5.6867362 -9.3215283 -410.28116 0 850200 -410.28117 -410.28117 0.59252047 0.56948039 0.52638316 0.68169787 -410.28117 0 850300 -410.28117 -410.28117 -0.34916364 -0.1103622 -0.12044156 -0.81668715 -410.28117 0 850400 -410.28117 -410.28117 -0.017351846 -0.013520478 -0.024751424 -0.013783638 -410.28117 0 850500 -410.28117 -410.28117 3.1643135e-05 0.00058979855 -0.00046155074 -3.3318408e-05 -410.28117 0 850600 -410.28117 -410.28117 -2.2696785e-06 -6.002037e-06 -7.3864732e-08 -7.3313379e-07 -410.28117 0 850694 -410.28117 -410.28117 -4.0300666e-08 -3.6110511e-08 -4.9144889e-08 -3.5646599e-08 -410.28117 0 Loop time of 1.05688 on 1 procs for 756 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.273539627 -410.281166792 -410.281166792 Force two-norm initial, final = 1.08899 7.94502e-11 Force max component initial, final = 1.02856 4.20442e-11 Final line search alpha, max atom move = 1 4.20442e-11 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80619 | 0.80619 | 0.80619 | 0.0 | 76.28 Neigh | 0.092299 | 0.092299 | 0.092299 | 0.0 | 8.73 Comm | 0.04011 | 0.04011 | 0.04011 | 0.0 | 3.80 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.08 Other | | 0.1173 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 96 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 850694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850694 -410.3791 -410.3791 -306.86459 -46.059259 170.61792 -1045.1524 -410.3791 0 850700 -410.38361 -410.38361 159.93956 305.566 98.889464 75.363206 -410.38361 0 850800 -410.38523 -410.38523 3.4924481 -8.0362688 12.023536 6.4900771 -410.38523 0 850900 -410.38523 -410.38523 0.69964561 1.1156332 -0.1532755 1.1365791 -410.38523 0 851000 -410.38523 -410.38523 0.11885275 -0.11235822 0.098799167 0.37011729 -410.38523 0 851100 -410.38523 -410.38523 -0.0032450452 -0.0097631525 -0.0060724155 0.0061004323 -410.38523 0 851200 -410.38523 -410.38523 5.2451019e-08 -1.2227003e-06 9.8236154e-07 3.9769183e-07 -410.38523 0 851258 -410.38523 -410.38523 -1.9158899e-08 -2.496602e-08 -1.6182002e-08 -1.6328674e-08 -410.38523 0 Loop time of 0.796328 on 1 procs for 564 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.379100167 -410.385230921 -410.385230921 Force two-norm initial, final = 0.959779 3.83456e-11 Force max component initial, final = 0.894208 2.13524e-11 Final line search alpha, max atom move = 1 2.13524e-11 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66024 | 0.66024 | 0.66024 | 0.0 | 82.91 Neigh | 0.044165 | 0.044165 | 0.044165 | 0.0 | 5.55 Comm | 0.018239 | 0.018239 | 0.018239 | 0.0 | 2.29 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.09 Other | | 0.07287 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 851258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851258 -410.46785 -410.46785 -239.90525 -118.34665 234.2058 -835.5749 -410.46785 0 851300 -410.4719 -410.4719 5.4842711 -0.70041899 -5.3342507 22.487483 -410.4719 0 851400 -410.47203 -410.47203 0.72082572 -0.40774594 0.070036988 2.5001861 -410.47203 0 851500 -410.47203 -410.47203 1.3329641 2.3737085 0.4079405 1.2172433 -410.47203 0 851600 -410.47203 -410.47203 0.87526169 0.12038033 1.7390304 0.76637438 -410.47203 0 851700 -410.47203 -410.47203 0.0030242356 0.023600683 -0.16370332 0.14917535 -410.47203 0 851800 -410.47203 -410.47203 0.45008587 0.90208298 0.24051523 0.2076594 -410.47203 0 851900 -410.47203 -410.47203 -0.02458458 0.011862741 -0.048093606 -0.037522875 -410.47203 0 852000 -410.47203 -410.47203 0.0007393199 0.00078554604 0.0008893386 0.00054307506 -410.47203 0 852100 -410.47203 -410.47203 -4.0680339e-08 -1.8516049e-07 -1.5204963e-07 2.1516911e-07 -410.47203 0 852200 -410.47203 -410.47203 1.4110844e-09 4.147119e-09 1.299211e-09 -1.2130767e-09 -410.47203 0 852227 -410.47203 -410.47203 -5.9658591e-09 -5.772514e-09 -1.4731209e-08 2.6061462e-09 -410.47203 0 Loop time of 1.41519 on 1 procs for 969 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.467853006 -410.472033024 -410.472033024 Force two-norm initial, final = 0.793353 1.40629e-11 Force max component initial, final = 0.714726 1.25958e-11 Final line search alpha, max atom move = 1 1.25958e-11 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1712 | 1.1712 | 1.1712 | 0.0 | 82.76 Neigh | 0.049021 | 0.049021 | 0.049021 | 0.0 | 3.46 Comm | 0.045339 | 0.045339 | 0.045339 | 0.0 | 3.20 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.0010395 | 0.0010395 | 0.0010395 | 0.0 | 0.07 Other | | 0.1483 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 Neighbor list builds = 97 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 852227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852227 -410.53294 -410.53294 -167.46907 -202.11347 289.41934 -589.71308 -410.53294 0 852300 -410.53516 -410.53516 -4.3982469 -11.140073 6.7726664 -8.8273338 -410.53516 0 852400 -410.53518 -410.53518 -1.1389486 -1.9477475 0.46880733 -1.9379056 -410.53518 0 852500 -410.53518 -410.53518 -0.19072306 -0.47996972 -0.4730147 0.38081524 -410.53518 0 852600 -410.53518 -410.53518 -0.002442386 0.099898425 -0.11167387 0.004448291 -410.53518 0 852700 -410.53518 -410.53518 0.00078228887 0.0010271341 0.00065383547 0.00066589703 -410.53518 0 852800 -410.53518 -410.53518 -1.4548672e-07 -2.8546854e-07 -3.6084314e-07 2.0985151e-07 -410.53518 0 852900 -410.53518 -410.53518 1.2024306e-07 8.0125247e-08 5.8659575e-08 2.2194436e-07 -410.53518 0 852934 -410.53518 -410.53518 1.0782138e-09 2.5784185e-09 2.8869777e-09 -2.2307549e-09 -410.53518 0 Loop time of 0.702584 on 1 procs for 707 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.53294317 -410.535177582 -410.535177582 Force two-norm initial, final = 0.618042 6.02243e-12 Force max component initial, final = 0.504331 2.46803e-12 Final line search alpha, max atom move = 1 2.46803e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6025 | 0.6025 | 0.6025 | 0.0 | 85.75 Neigh | 0.015548 | 0.015548 | 0.015548 | 0.0 | 2.21 Comm | 0.017556 | 0.017556 | 0.017556 | 0.0 | 2.50 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.09 Other | | 0.06619 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 852934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852934 -410.57061 -410.57061 -93.266075 -282.34846 333.03584 -330.4856 -410.57061 0 853000 -410.57139 -410.57139 -13.454316 -4.2388643 -2.1893248 -33.93476 -410.57139 0 853100 -410.57141 -410.57141 1.756885 1.0184956 4.2487841 0.0033752951 -410.57141 0 853200 -410.57142 -410.57142 -0.17779964 -0.54508326 -0.4055929 0.41727724 -410.57142 0 853300 -410.57142 -410.57142 0.22420793 0.34143256 0.41882127 -0.087630027 -410.57142 0 853400 -410.57142 -410.57142 -0.0031988789 -0.0038641148 -0.0040667406 -0.0016657813 -410.57142 0 853500 -410.57142 -410.57142 -5.4276209e-05 -4.5246634e-05 -3.6814429e-05 -8.0767565e-05 -410.57142 0 853600 -410.57142 -410.57142 -2.0540697e-06 -1.7069115e-05 2.3923467e-05 -1.3016561e-05 -410.57142 0 853700 -410.57142 -410.57142 -3.137902e-07 -4.9968491e-07 -1.4980402e-07 -2.9188169e-07 -410.57142 0 853706 -410.57142 -410.57142 -1.1857001e-08 -1.2946351e-08 -1.4247355e-08 -8.3772968e-09 -410.57142 0 Loop time of 1.34452 on 1 procs for 772 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.570614022 -410.57141592 -410.57141592 Force two-norm initial, final = 0.481354 3.14525e-11 Force max component initial, final = 0.284782 1.21785e-11 Final line search alpha, max atom move = 1 1.21785e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1043 | 1.1043 | 1.1043 | 0.0 | 82.14 Neigh | 0.052601 | 0.052601 | 0.052601 | 0.0 | 3.91 Comm | 0.050102 | 0.050102 | 0.050102 | 0.0 | 3.73 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.01 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.06 Other | | 0.1365 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 853706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853706 -410.58123 -410.58123 -25.032753 -347.11983 361.08364 -89.062068 -410.58123 0 853800 -410.5814 -410.5814 1.0612758 1.8380036 0.41339587 0.93242802 -410.5814 0 853900 -410.5814 -410.5814 0.54987122 1.1495075 -0.27299495 0.77310114 -410.5814 0 854000 -410.5814 -410.5814 0.29322846 -0.24872595 0.37690697 0.75150436 -410.5814 0 854100 -410.5814 -410.5814 0.010557969 -0.0049454841 0.13517582 -0.098556431 -410.5814 0 854200 -410.5814 -410.5814 0.034602848 0.047552074 0.05377696 0.0024795106 -410.5814 0 854300 -410.5814 -410.5814 -0.00023599203 -0.00036679661 -0.00022085521 -0.00012032426 -410.5814 0 854400 -410.5814 -410.5814 8.2434411e-06 3.2031674e-05 4.3281389e-05 -5.0582741e-05 -410.5814 0 854464 -410.5814 -410.5814 5.9044354e-08 1.8729518e-07 -3.6045235e-08 2.588312e-08 -410.5814 0 Loop time of 0.909755 on 1 procs for 758 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 = -410.581232662 -410.581397749 -410.581397749 Force two-norm initial, final = 0.436492 3.61882e-10 Force max component initial, final = 0.308744 1.6019e-10 Final line search alpha, max atom move = 1 1.6019e-10 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75986 | 0.75986 | 0.75986 | 0.0 | 83.52 Neigh | 0.0097864 | 0.0097864 | 0.0097864 | 0.0 | 1.08 Comm | 0.018836 | 0.018836 | 0.018836 | 0.0 | 2.07 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.08 Other | | 0.1204 | | | 13.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 854464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854464 -410.56901 -410.56901 28.415667 -388.63024 369.83633 104.04091 -410.56901 0 854500 -410.5692 -410.5692 0.10425512 -1.0763258 0.43787275 0.95121837 -410.5692 0 854600 -410.5692 -410.5692 -0.030244769 0.035808268 -0.035093847 -0.091448727 -410.5692 0 854700 -410.5692 -410.5692 -0.013581105 -0.0089602326 -0.015765014 -0.016018068 -410.5692 0 854800 -410.5692 -410.5692 -0.0045589927 -0.0053434899 0.00014512392 -0.0084786122 -410.5692 0 854811 -410.5692 -410.5692 0.00020574234 -2.799058e-05 0.00014737004 0.00049784756 -410.5692 0 Loop time of 0.467322 on 1 procs for 347 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 = -410.569009418 -410.569197723 -410.569197723 Force two-norm initial, final = 0.468949 9.46295e-07 Force max component initial, final = 0.332292 4.25662e-07 Final line search alpha, max atom move = 1 4.25662e-07 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38009 | 0.38009 | 0.38009 | 0.0 | 81.33 Neigh | 0.0050828 | 0.0050828 | 0.0050828 | 0.0 | 1.09 Comm | 0.008419 | 0.008419 | 0.008419 | 0.0 | 1.80 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00029349 | 0.00029349 | 0.00029349 | 0.0 | 0.06 Other | | 0.07337 | | | 15.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 854811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854811 -410.54044 -410.54044 64.631056 -400.07831 357.95902 236.01247 -410.54044 0 854900 -410.54092 -410.54092 0.084123286 0.19855153 0.84632167 -0.79250334 -410.54092 0 855000 -410.54092 -410.54092 1.1038863 0.96174018 2.3630894 -0.013170586 -410.54092 0 855100 -410.54092 -410.54092 0.15952377 0.18598585 0.054979385 0.23760607 -410.54092 0 855200 -410.54092 -410.54092 0.03171846 0.021707738 0.028205848 0.045241793 -410.54092 0 855300 -410.54092 -410.54092 0.00059051976 0.0023318094 0.0015423902 -0.0021026404 -410.54092 0 855400 -410.54092 -410.54092 0.00013174807 -0.00015852908 0.00038306602 0.00017070726 -410.54092 0 855500 -410.54092 -410.54092 4.4369422e-05 4.3244095e-05 2.9383299e-05 6.0480871e-05 -410.54092 0 855536 -410.54092 -410.54092 1.1419875e-05 1.4049989e-05 8.8726282e-06 1.1337009e-05 -410.54092 0 Loop time of 0.727728 on 1 procs for 725 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 = -410.540441343 -410.54092486 -410.54092486 Force two-norm initial, final = 0.508509 1.72433e-08 Force max component initial, final = 0.342087 1.20181e-08 Final line search alpha, max atom move = 1 1.20181e-08 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61588 | 0.61588 | 0.61588 | 0.0 | 84.63 Neigh | 0.01052 | 0.01052 | 0.01052 | 0.0 | 1.45 Comm | 0.017663 | 0.017663 | 0.017663 | 0.0 | 2.43 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.02 Modify | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 0.09 Other | | 0.0829 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 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 : 855536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855536 -410.50258 -410.50258 89.575788 -372.83844 327.47609 314.08972 -410.50258 0 855600 -410.5033 -410.5033 -28.811599 -37.844573 -36.863281 -11.726942 -410.5033 0 855700 -410.50332 -410.50332 0.93754591 1.8565209 2.8717261 -1.9156093 -410.50332 0 855800 -410.50332 -410.50332 0.41426675 0.32837627 0.95291541 -0.038491423 -410.50332 0 855900 -410.50332 -410.50332 0.02763738 0.44490266 -0.81110477 0.44911425 -410.50332 0 856000 -410.50332 -410.50332 -0.0049395856 0.018171231 -0.011588257 -0.021401731 -410.50332 0 856100 -410.50332 -410.50332 -0.0039496131 -0.0022913071 -0.0031515153 -0.0064060169 -410.50332 0 856200 -410.50332 -410.50332 -0.00058030997 -0.0012584089 -0.00023684841 -0.00024567263 -410.50332 0 856300 -410.50332 -410.50332 4.5479188e-06 4.550119e-06 4.457746e-06 4.6358914e-06 -410.50332 0 856378 -410.50332 -410.50332 6.849461e-09 5.4069589e-10 2.2067151e-08 -2.0594643e-09 -410.50332 0 Loop time of 0.965364 on 1 procs for 842 steps with 116 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.502582226 -410.503317294 -410.503317294 Force two-norm initial, final = 0.514224 2.0491e-11 Force max component initial, final = 0.31881 1.88665e-11 Final line search alpha, max atom move = 1 1.88665e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83737 | 0.83737 | 0.83737 | 0.0 | 86.74 Neigh | 0.025845 | 0.025845 | 0.025845 | 0.0 | 2.68 Comm | 0.037618 | 0.037618 | 0.037618 | 0.0 | 3.90 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.01 Modify | 0.00080514 | 0.00080514 | 0.00080514 | 0.0 | 0.08 Other | | 0.06359 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 Neighbor list builds = 58 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 : 856378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856378 -410.46188 -410.46188 115.78676 -288.3655 283.65262 352.07318 -410.46188 0 856400 -410.46264 -410.46264 14.73245 7.7781301 14.598933 21.820287 -410.46264 0 856500 -410.4627 -410.4627 0.097232542 0.1739178 -0.031594184 0.14937401 -410.4627 0 856600 -410.4627 -410.4627 -0.50867632 -0.54660036 -0.37929096 -0.60013764 -410.4627 0 856700 -410.4627 -410.4627 -0.0039702399 -0.0055386811 -0.0027470436 -0.003624995 -410.4627 0 856800 -410.4627 -410.4627 2.6580685e-08 -2.6371501e-08 3.4694406e-07 -2.4083051e-07 -410.4627 0 856838 -410.4627 -410.4627 -5.5276757e-09 -2.2784995e-08 1.4712817e-08 -8.5108487e-09 -410.4627 0 Loop time of 0.759578 on 1 procs for 460 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 = -410.461876626 -410.462699688 -410.462699688 Force two-norm initial, final = 0.47388 3.74932e-11 Force max component initial, final = 0.301073 1.94908e-11 Final line search alpha, max atom move = 1 1.94908e-11 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62889 | 0.62889 | 0.62889 | 0.0 | 82.79 Neigh | 0.012341 | 0.012341 | 0.012341 | 0.0 | 1.62 Comm | 0.012441 | 0.012441 | 0.012441 | 0.0 | 1.64 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00046754 | 0.00046754 | 0.00046754 | 0.0 | 0.06 Other | | 0.1053 | | | 13.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3618 ave 3618 max 3618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 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 : 856838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856838 -410.42345 -410.42345 146.61546 -150.06499 231.85923 358.05213 -410.42345 0 856900 -410.42419 -410.42419 -4.7248903 -3.5898263 -8.1152641 -2.4695805 -410.42419 0 857000 -410.4242 -410.4242 1.0283788 1.519067 -1.8352983 3.4013677 -410.4242 0 857100 -410.4242 -410.4242 0.27294645 -0.25393078 1.6413162 -0.56854611 -410.4242 0 857200 -410.4242 -410.4242 -0.028942663 -0.48440732 0.17184319 0.22573615 -410.4242 0 857282 -410.4242 -410.4242 -0.015079945 -0.018123685 -0.013702466 -0.013413684 -410.4242 0 Loop time of 0.502773 on 1 procs for 444 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.423448236 -410.424203779 -410.424203779 Force two-norm initial, final = 0.403367 2.33253e-05 Force max component initial, final = 0.306212 1.55035e-05 Final line search alpha, max atom move = 1 1.55035e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42808 | 0.42808 | 0.42808 | 0.0 | 85.14 Neigh | 0.022156 | 0.022156 | 0.022156 | 0.0 | 4.41 Comm | 0.01314 | 0.01314 | 0.01314 | 0.0 | 2.61 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.09 Other | | 0.03886 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 857282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857282 -410.3911 -410.3911 165.75615 -6.6483442 174.18988 329.72693 -410.3911 0 857300 -410.39161 -410.39161 32.839645 81.975179 -2.5305655 19.074321 -410.39161 0 857400 -410.39167 -410.39167 -1.7416481 -2.6081693 -0.94664632 -1.6701286 -410.39167 0 857500 -410.39167 -410.39167 -0.55236153 -0.17068511 -0.99692919 -0.48947029 -410.39167 0 857600 -410.39167 -410.39167 -0.25692294 -0.13782988 -0.38768388 -0.24525506 -410.39167 0 857700 -410.39167 -410.39167 -0.017361878 0.0066179545 -0.014499558 -0.04420403 -410.39167 0 857800 -410.39167 -410.39167 -2.2884221e-05 -0.00010336209 -6.4836556e-05 9.9545983e-05 -410.39167 0 857858 -410.39167 -410.39167 -1.4480941e-06 0.00021223649 -0.00010201491 -0.00011456586 -410.39167 0 Loop time of 0.709089 on 1 procs for 576 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 = -410.391101427 -410.391671999 -410.391671999 Force two-norm initial, final = 0.333737 2.25567e-07 Force max component initial, final = 0.282019 1.81556e-07 Final line search alpha, max atom move = 1 1.81556e-07 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58438 | 0.58438 | 0.58438 | 0.0 | 82.41 Neigh | 0.048548 | 0.048548 | 0.048548 | 0.0 | 6.85 Comm | 0.015574 | 0.015574 | 0.015574 | 0.0 | 2.20 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.08 Other | | 0.05989 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 857858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857858 -410.36777 -410.36777 148.88078 76.536845 109.9198 260.1857 -410.36777 0 857900 -410.36808 -410.36808 -17.461507 -1.5483664 -27.989952 -22.846202 -410.36808 0 858000 -410.36809 -410.36809 0.70453405 -0.2060668 1.9746728 0.34499613 -410.36809 0 858100 -410.36809 -410.36809 0.4856775 0.69336129 0.24187812 0.52179308 -410.36809 0 858200 -410.36809 -410.36809 0.011335568 0.048198144 0.0027856378 -0.016977078 -410.36809 0 858300 -410.36809 -410.36809 -0.0027269902 -0.0021409334 -0.0043024274 -0.0017376097 -410.36809 0 858400 -410.36809 -410.36809 -2.6529169e-07 -1.5999959e-07 9.3005718e-08 -7.288812e-07 -410.36809 0 858500 -410.36809 -410.36809 6.1241437e-09 -5.2458899e-08 3.4310241e-08 3.6521089e-08 -410.36809 0 858505 -410.36809 -410.36809 -7.1406412e-09 -6.0393952e-09 -1.6568251e-08 1.1857228e-09 -410.36809 0 Loop time of 1.15078 on 1 procs for 647 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.367774224 -410.368088457 -410.368088457 Force two-norm initial, final = 0.259934 2.7705e-11 Force max component initial, final = 0.222567 1.41746e-11 Final line search alpha, max atom move = 1 1.41746e-11 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96599 | 0.96599 | 0.96599 | 0.0 | 83.94 Neigh | 0.025525 | 0.025525 | 0.025525 | 0.0 | 2.22 Comm | 0.045303 | 0.045303 | 0.045303 | 0.0 | 3.94 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.06 Other | | 0.1131 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 858505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858505 -410.3557 -410.3557 85.833235 68.151826 38.5526 150.79528 -410.3557 0 858600 -410.35578 -410.35578 1.1216133 2.8148257 0.81811006 -0.26809589 -410.35578 0 858700 -410.35578 -410.35578 0.53260327 -0.30475606 0.60502961 1.2975363 -410.35578 0 858800 -410.35578 -410.35578 0.29420964 0.79256425 -0.084291063 0.17435572 -410.35578 0 858900 -410.35578 -410.35578 0.0076766941 0.0084167852 0.0070301978 0.0075830992 -410.35578 0 859000 -410.35578 -410.35578 7.3990878e-06 -4.5387394e-06 2.1163372e-05 5.5726307e-06 -410.35578 0 859100 -410.35578 -410.35578 1.4367889e-09 3.7953841e-09 2.5984203e-09 -2.0834377e-09 -410.35578 0 859111 -410.35578 -410.35578 3.6283177e-09 3.3567964e-09 6.1013963e-09 1.4267605e-09 -410.35578 0 Loop time of 0.533066 on 1 procs for 606 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.355697569 -410.355781705 -410.355781705 Force two-norm initial, final = 0.149036 8.883e-12 Force max component initial, final = 0.129007 5.22031e-12 Final line search alpha, max atom move = 1 5.22031e-12 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46904 | 0.46904 | 0.46904 | 0.0 | 87.99 Neigh | 0.0072839 | 0.0072839 | 0.0072839 | 0.0 | 1.37 Comm | 0.013583 | 0.013583 | 0.013583 | 0.0 | 2.55 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.02 Modify | 0.00054359 | 0.00054359 | 0.00054359 | 0.0 | 0.10 Other | | 0.04251 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 859111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859111 -410.35565 -410.35565 -5.0960009 4.1116143 -36.1541 16.754483 -410.35565 0 859200 -410.35567 -410.35567 0.81185785 0.83514124 0.67679936 0.92363293 -410.35567 0 859300 -410.35567 -410.35567 -0.012087691 0.092515399 0.076622032 -0.2054005 -410.35567 0 859400 -410.35567 -410.35567 -0.12529601 -0.63030484 -0.53432282 0.78873964 -410.35567 0 859500 -410.35567 -410.35567 0.015280947 -0.2631627 0.76170652 -0.45270098 -410.35567 0 859600 -410.35567 -410.35567 -0.0041264594 -0.0030288685 -0.0032435049 -0.0061070048 -410.35567 0 859700 -410.35567 -410.35567 -1.1169203e-05 -0.00010008117 -5.7393534e-05 0.0001239671 -410.35567 0 859800 -410.35567 -410.35567 5.6257413e-07 8.4656162e-07 -4.5323582e-07 1.2943966e-06 -410.35567 0 859838 -410.35567 -410.35567 -3.0218193e-07 -2.5652441e-07 -2.5722941e-07 -3.9279196e-07 -410.35567 0 Loop time of 0.565151 on 1 procs for 727 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 = -410.355649399 -410.355665445 -410.355665445 Force two-norm initial, final = 0.0390682 4.64549e-10 Force max component initial, final = 0.0309323 3.36054e-10 Final line search alpha, max atom move = 1 3.36054e-10 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49142 | 0.49142 | 0.49142 | 0.0 | 86.95 Neigh | 0.0010841 | 0.0010841 | 0.0010841 | 0.0 | 0.19 Comm | 0.016504 | 0.016504 | 0.016504 | 0.0 | 2.92 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00069666 | 0.00069666 | 0.00069666 | 0.0 | 0.12 Other | | 0.05532 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 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 : 859838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859838 -410.36648 -410.36648 -90.210341 -39.347681 -107.65421 -123.62914 -410.36648 0 859900 -410.36663 -410.36663 1.6482896 8.9655676 0.061663727 -4.0823626 -410.36663 0 860000 -410.36664 -410.36664 -0.84028179 -0.19876557 -1.638179 -0.68390077 -410.36664 0 860100 -410.36664 -410.36664 -0.49907259 -0.55511258 -1.1519956 0.2098904 -410.36664 0 860200 -410.36664 -410.36664 -0.0051385166 -0.023223969 -0.0036081277 0.011416547 -410.36664 0 860300 -410.36664 -410.36664 -1.3094848e-05 4.1115856e-05 0.0002271226 -0.000307523 -410.36664 0 860379 -410.36664 -410.36664 -3.0593632e-07 -4.2776464e-07 -1.6194142e-07 -3.2810291e-07 -410.36664 0 Loop time of 0.428949 on 1 procs for 541 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.366476776 -410.366636617 -410.366636617 Force two-norm initial, final = 0.154562 4.88235e-10 Force max component initial, final = 0.105773 3.65958e-10 Final line search alpha, max atom move = 1 3.65958e-10 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36468 | 0.36468 | 0.36468 | 0.0 | 85.02 Neigh | 0.008733 | 0.008733 | 0.008733 | 0.0 | 2.04 Comm | 0.013469 | 0.013469 | 0.013469 | 0.0 | 3.14 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.03 Modify | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.12 Other | | 0.04145 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3605 ave 3605 max 3605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 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 : 860379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860379 -410.38611 -410.38611 -145.96851 -7.9710432 -172.15054 -257.78394 -410.38611 0 860400 -410.38653 -410.38653 -7.1524772 21.775226 -46.838879 3.6062215 -410.38653 0 860500 -410.38656 -410.38656 1.1377099 0.76993375 -2.7184393 5.3616352 -410.38656 0 860600 -410.38656 -410.38656 -0.10378529 0.078593479 0.82277654 -1.2127259 -410.38656 0 860700 -410.38656 -410.38656 1.1859538 0.18066719 1.652552 1.7246422 -410.38656 0 860800 -410.38656 -410.38656 0.0002789367 0.0086781195 -0.0044691919 -0.0033721175 -410.38656 0 860900 -410.38656 -410.38656 0.00017995796 7.3396364e-05 0.00018990002 0.00027657748 -410.38656 0 861000 -410.38656 -410.38656 9.7540742e-08 8.6738625e-07 -1.2287076e-06 6.5394355e-07 -410.38656 0 861082 -410.38656 -410.38656 2.8151867e-08 -5.0453723e-09 1.851589e-08 7.0985083e-08 -410.38656 0 Loop time of 0.590159 on 1 procs for 703 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 = -410.386110861 -410.386563672 -410.386563672 Force two-norm initial, final = 0.279276 6.5534e-11 Force max component initial, final = 0.220535 6.07276e-11 Final line search alpha, max atom move = 1 6.07276e-11 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51048 | 0.51048 | 0.51048 | 0.0 | 86.50 Neigh | 0.011116 | 0.011116 | 0.011116 | 0.0 | 1.88 Comm | 0.016747 | 0.016747 | 0.016747 | 0.0 | 2.84 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 0.11 Other | | 0.05103 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 861082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861082 -410.41262 -410.41262 -174.01753 84.636921 -230.7722 -375.91731 -410.41262 0 861100 -410.41333 -410.41333 -4.7056311 9.0895053 -19.959298 -3.2471009 -410.41333 0 861200 -410.41343 -410.41343 1.4738982 -1.4352642 8.2130965 -2.3561377 -410.41343 0 861300 -410.41343 -410.41343 0.38689973 1.0092595 0.33718708 -0.18574737 -410.41343 0 861400 -410.41343 -410.41343 -0.013491246 -0.002703806 -0.0061303956 -0.031639537 -410.41343 0 861500 -410.41343 -410.41343 6.5670795e-05 0.00011567456 2.2386891e-05 5.8950935e-05 -410.41343 0 861600 -410.41343 -410.41343 6.9362667e-08 8.0665742e-08 4.1923115e-08 8.5499144e-08 -410.41343 0 861658 -410.41343 -410.41343 3.8711262e-08 2.4050411e-08 3.6124797e-08 5.5958578e-08 -410.41343 0 Loop time of 0.777241 on 1 procs for 576 steps with 116 atoms 60.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.412624923 -410.413430185 -410.413430185 Force two-norm initial, final = 0.399591 6.21413e-11 Force max component initial, final = 0.321562 4.78691e-11 Final line search alpha, max atom move = 1 4.78691e-11 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66179 | 0.66179 | 0.66179 | 0.0 | 85.15 Neigh | 0.041685 | 0.041685 | 0.041685 | 0.0 | 5.36 Comm | 0.015217 | 0.015217 | 0.015217 | 0.0 | 1.96 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.01 Modify | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.08 Other | | 0.05784 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 861658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861658 -410.44386 -410.44386 -183.17269 191.0825 -284.88696 -455.71362 -410.44386 0 861700 -410.44488 -410.44488 -1.0111063 -4.4552895 6.7898854 -5.3679149 -410.44488 0 861800 -410.44494 -410.44494 -0.050729799 0.18013126 -0.24429876 -0.088021895 -410.44494 0 861900 -410.44494 -410.44494 -0.67292866 -1.198197 -0.027272967 -0.79331603 -410.44494 0 862000 -410.44494 -410.44494 -0.024721546 -0.063334579 3.9394173e-05 -0.010869454 -410.44494 0 862100 -410.44494 -410.44494 -0.0021489939 0.01610956 0.026275581 -0.048832123 -410.44494 0 862200 -410.44494 -410.44494 -0.014969968 -0.00097256577 -0.010639003 -0.033298336 -410.44494 0 862235 -410.44494 -410.44494 0.0001287737 0.00013774518 0.00038648992 -0.00013791401 -410.44494 0 Loop time of 0.456575 on 1 procs for 577 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 = -410.443855847 -410.444943277 -410.444943277 Force two-norm initial, final = 0.502798 3.00625e-06 Force max component initial, final = 0.389764 8.90702e-07 Final line search alpha, max atom move = 1 8.90702e-07 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37956 | 0.37956 | 0.37956 | 0.0 | 83.13 Neigh | 0.021326 | 0.021326 | 0.021326 | 0.0 | 4.67 Comm | 0.014097 | 0.014097 | 0.014097 | 0.0 | 3.09 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.03 Modify | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.10 Other | | 0.04101 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 862235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862235 -410.47615 -410.47615 -173.65365 276.6735 -332.54202 -465.09244 -410.47615 0 862300 -410.47721 -410.47721 -8.5704107 -6.0987631 -4.5434194 -15.06905 -410.47721 0 862400 -410.47726 -410.47726 4.3246024 1.9152991 5.5190895 5.5394187 -410.47726 0 862500 -410.47726 -410.47726 -0.12544876 -0.16475254 -0.22121674 0.0096230036 -410.47726 0 862600 -410.47726 -410.47726 -0.011129688 -0.011183128 -0.010921327 -0.011284609 -410.47726 0 862621 -410.47726 -410.47726 0.0083816132 0.0094943272 0.0081104981 0.0075400143 -410.47726 0 Loop time of 0.677032 on 1 procs for 386 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.476145865 -410.477259371 -410.477259371 Force two-norm initial, final = 0.556097 1.25065e-05 Force max component initial, final = 0.397724 8.11562e-06 Final line search alpha, max atom move = 1 8.11562e-06 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57779 | 0.57779 | 0.57779 | 0.0 | 85.34 Neigh | 0.042238 | 0.042238 | 0.042238 | 0.0 | 6.24 Comm | 0.011486 | 0.011486 | 0.011486 | 0.0 | 1.70 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 0.06 Other | | 0.04501 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 862621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862621 -410.50348 -410.50348 -137.55905 335.39757 -368.45955 -379.61519 -410.50348 0 862700 -410.50425 -410.50425 3.3436464 -3.3005791 7.782798 5.5487203 -410.50425 0 862800 -410.50427 -410.50427 0.13996141 0.19780293 -0.013196989 0.2352783 -410.50427 0 862900 -410.50427 -410.50427 0.01623669 0.038220276 -0.11473503 0.12522483 -410.50427 0 863000 -410.50427 -410.50427 0.029892095 0.01392909 0.011006675 0.064740521 -410.50427 0 863100 -410.50427 -410.50427 -2.1077298e-05 1.4883617e-05 -6.4078607e-05 -1.4036904e-05 -410.50427 0 863200 -410.50427 -410.50427 -1.7027093e-06 -1.4800908e-06 5.3663613e-07 -4.1646732e-06 -410.50427 0 863276 -410.50427 -410.50427 1.9525051e-10 1.4081607e-09 -3.3500793e-09 2.5276701e-09 -410.50427 0 Loop time of 0.811557 on 1 procs for 655 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.503484648 -410.504274504 -410.504274504 Force two-norm initial, final = 0.544311 5.5157e-12 Force max component initial, final = 0.32458 2.86474e-12 Final line search alpha, max atom move = 1 2.86474e-12 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64124 | 0.64124 | 0.64124 | 0.0 | 79.01 Neigh | 0.065975 | 0.065975 | 0.065975 | 0.0 | 8.13 Comm | 0.020128 | 0.020128 | 0.020128 | 0.0 | 2.48 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 0.09 Other | | 0.08332 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 863276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863276 -410.51807 -410.51807 -68.327276 373.9355 -386.24241 -192.67492 -410.51807 0 863300 -410.51835 -410.51835 4.766514 26.754616 5.4930624 -17.948136 -410.51835 0 863400 -410.51838 -410.51838 -3.7972591 -6.1822553 -2.5997355 -2.6097864 -410.51838 0 863500 -410.51838 -410.51838 -1.7834116 -5.2426138 -0.05617688 -0.051443985 -410.51838 0 863600 -410.51838 -410.51838 -1.9410491 -2.4301042 -2.7504735 -0.64256966 -410.51838 0 863700 -410.51838 -410.51838 0.070243478 0.086016809 0.063315894 0.061397733 -410.51838 0 863800 -410.51838 -410.51838 -0.0022174528 -0.002269478 -0.0020761381 -0.0023067422 -410.51838 0 863853 -410.51838 -410.51838 -1.9802304e-06 -1.4166983e-07 -0.00091093256 0.00090513354 -410.51838 0 Loop time of 0.648933 on 1 procs for 577 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.518072069 -410.5183823 -410.5183823 Force two-norm initial, final = 0.491053 1.10051e-06 Force max component initial, final = 0.330208 7.78964e-07 Final line search alpha, max atom move = 1 7.78964e-07 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53929 | 0.53929 | 0.53929 | 0.0 | 83.10 Neigh | 0.034352 | 0.034352 | 0.034352 | 0.0 | 5.29 Comm | 0.018736 | 0.018736 | 0.018736 | 0.0 | 2.89 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.10 Other | | 0.05579 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 863853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863853 -410.51214 -410.51214 28.998558 384.32706 -381.21138 83.879994 -410.51214 0 863900 -410.51231 -410.51231 0.30315557 -0.14445131 1.3087804 -0.25486234 -410.51231 0 864000 -410.51232 -410.51232 -1.691862 -0.14040764 -2.2242371 -2.7109412 -410.51232 0 864100 -410.51232 -410.51232 0.37318858 0.23785368 0.29692998 0.58478208 -410.51232 0 864200 -410.51232 -410.51232 -0.31583715 -0.3780804 -0.36600783 -0.20342321 -410.51232 0 864300 -410.51232 -410.51232 -0.13216361 -0.14386899 -0.17790968 -0.074712169 -410.51232 0 864312 -410.51232 -410.51232 -0.016068948 -0.028044575 -0.021652174 0.0014899064 -410.51232 0 Loop time of 0.465906 on 1 procs for 459 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 = -410.512136092 -410.512318843 -410.512318843 Force two-norm initial, final = 0.469422 3.18621e-05 Force max component initial, final = 0.328552 2.39677e-05 Final line search alpha, max atom move = 1 2.39677e-05 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38998 | 0.38998 | 0.38998 | 0.0 | 83.70 Neigh | 0.0078084 | 0.0078084 | 0.0078084 | 0.0 | 1.68 Comm | 0.013305 | 0.013305 | 0.013305 | 0.0 | 2.86 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.03 Modify | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.12 Other | | 0.05412 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 864312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864312 -410.48047 -410.48047 143.57462 360.96178 -351.72533 421.4874 -410.48047 0 864400 -410.48145 -410.48145 -4.3737725 -3.7806801 -1.9386853 -7.401952 -410.48145 0 864500 -410.48146 -410.48146 -0.029071485 0.11171004 -1.1899315 0.99100702 -410.48146 0 864600 -410.48146 -410.48146 -1.7223512 -0.36258213 -2.4526586 -2.3518129 -410.48146 0 864700 -410.48146 -410.48146 -0.81631218 -0.52697675 -0.87635883 -1.045601 -410.48146 0 864800 -410.48146 -410.48146 0.29316481 0.48176424 0.037336459 0.36039374 -410.48146 0 864900 -410.48146 -410.48146 0.0019643425 -0.0026496964 0.0029517518 0.0055909721 -410.48146 0 865000 -410.48146 -410.48146 -0.0016822361 -0.0015613038 -0.015016564 0.011531159 -410.48146 0 865100 -410.48146 -410.48146 8.0901337e-05 8.4745217e-05 8.0906882e-05 7.7051913e-05 -410.48146 0 865193 -410.48146 -410.48146 2.2822075e-09 -6.9589519e-09 9.0665607e-09 4.7390135e-09 -410.48146 0 Loop time of 1.08086 on 1 procs for 881 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 = -410.480471684 -410.481457018 -410.481457018 Force two-norm initial, final = 0.573269 2.37603e-11 Force max component initial, final = 0.360327 7.75445e-12 Final line search alpha, max atom move = 1 7.75445e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92574 | 0.92574 | 0.92574 | 0.0 | 85.65 Neigh | 0.017207 | 0.017207 | 0.017207 | 0.0 | 1.59 Comm | 0.04103 | 0.04103 | 0.04103 | 0.0 | 3.80 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.00097346 | 0.00097346 | 0.00097346 | 0.0 | 0.09 Other | | 0.09575 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3596 ave 3596 max 3596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 865193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865193 -410.42265 -410.42265 257.16123 304.11518 -301.34715 768.71565 -410.42265 0 865200 -410.42459 -410.42459 -20.450747 -46.015617 -68.647935 53.311311 -410.42459 0 865300 -410.42553 -410.42553 -7.2931692 -5.6177056 -5.6006252 -10.661177 -410.42553 0 865400 -410.42553 -410.42553 -2.0763973 -3.0483648 0.090988443 -3.2718157 -410.42553 0 865500 -410.42553 -410.42553 0.32160868 1.2113907 0.16457995 -0.41114464 -410.42553 0 865600 -410.42553 -410.42553 0.0039322506 -0.01331877 0.015700077 0.0094154445 -410.42553 0 865700 -410.42553 -410.42553 -0.00050339615 -0.00074399451 -0.0042887144 0.0035225205 -410.42553 0 865800 -410.42553 -410.42553 8.1818831e-07 -1.9049393e-05 4.9875602e-05 -2.8371644e-05 -410.42553 0 865900 -410.42553 -410.42553 -4.42032e-09 1.8007126e-08 8.4689872e-08 -1.1595796e-07 -410.42553 0 865970 -410.42553 -410.42553 1.1422613e-09 3.1722284e-08 -2.7135083e-08 -1.1604162e-09 -410.42553 0 Loop time of 0.769786 on 1 procs for 777 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.422645872 -410.42553257 -410.42553257 Force two-norm initial, final = 0.780414 3.96783e-11 Force max component initial, final = 0.657248 2.71256e-11 Final line search alpha, max atom move = 1 2.71256e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6197 | 0.6197 | 0.6197 | 0.0 | 80.50 Neigh | 0.03591 | 0.03591 | 0.03591 | 0.0 | 4.66 Comm | 0.023465 | 0.023465 | 0.023465 | 0.0 | 3.05 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.00088429 | 0.00088429 | 0.00088429 | 0.0 | 0.11 Other | | 0.08964 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 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 : 865970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865970 -410.34317 -410.34317 344.83281 217.6775 -239.39958 1056.2205 -410.34317 0 866000 -410.34794 -410.34794 -12.023067 6.7177347 9.339147 -52.126083 -410.34794 0 866100 -410.34843 -410.34843 0.53873275 -0.75096726 4.1662676 -1.7991021 -410.34843 0 866200 -410.34844 -410.34844 -0.25358322 0.19380983 -3.3275085 2.3729491 -410.34844 0 866300 -410.34844 -410.34844 -0.0010008956 0.018509115 0.025971233 -0.047483034 -410.34844 0 866400 -410.34844 -410.34844 -5.9680396e-08 6.1980302e-07 1.3890481e-06 -2.1878923e-06 -410.34844 0 866500 -410.34844 -410.34844 -7.4602577e-09 -1.4835411e-08 -8.3600362e-09 8.1467369e-10 -410.34844 0 866594 -410.34844 -410.34844 1.0138022e-09 -2.5900977e-10 1.5592653e-09 1.741151e-09 -410.34844 0 Loop time of 0.663323 on 1 procs for 624 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 = -410.34317241 -410.348437204 -410.348437204 Force two-norm initial, final = 0.988102 3.82283e-12 Force max component initial, final = 0.903255 1.48862e-12 Final line search alpha, max atom move = 1 1.48862e-12 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53652 | 0.53652 | 0.53652 | 0.0 | 80.88 Neigh | 0.047578 | 0.047578 | 0.047578 | 0.0 | 7.17 Comm | 0.019322 | 0.019322 | 0.019322 | 0.0 | 2.91 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.10 Other | | 0.0591 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3604 ave 3604 max 3604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 866594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866594 -410.24895 -410.24895 390.46361 112.38875 -175.54179 1234.5439 -410.24895 0 866600 -410.25402 -410.25402 28.571791 -11.208141 119.94573 -23.022219 -410.25402 0 866700 -410.25609 -410.25609 7.0487247 -4.2588174 4.4366421 20.968349 -410.25609 0 866800 -410.25609 -410.25609 -0.9441499 -0.21322154 2.6603301 -5.2795583 -410.25609 0 866900 -410.2561 -410.2561 1.7136038 3.2027951 0.86146533 1.0765509 -410.2561 0 867000 -410.2561 -410.2561 0.097942631 0.088507883 0.20899675 -0.0036767428 -410.2561 0 867100 -410.2561 -410.2561 0.0038426328 -0.00057739619 0.014473504 -0.0023682096 -410.2561 0 867200 -410.2561 -410.2561 8.2408552e-05 0.00033399009 -0.00018802118 0.00010125675 -410.2561 0 867300 -410.2561 -410.2561 -3.9216503e-05 -3.9477988e-05 -3.9597075e-05 -3.8574447e-05 -410.2561 0 867370 -410.2561 -410.2561 -2.3766123e-07 -2.3091026e-07 -2.5430945e-07 -2.2776397e-07 -410.2561 0 Loop time of 1.2402 on 1 procs for 776 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 = -410.248948691 -410.256095936 -410.256095936 Force two-norm initial, final = 1.12633 3.55309e-10 Force max component initial, final = 1.05605 2.17636e-10 Final line search alpha, max atom move = 1 2.17636e-10 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0116 | 1.0116 | 1.0116 | 0.0 | 81.57 Neigh | 0.027332 | 0.027332 | 0.027332 | 0.0 | 2.20 Comm | 0.030669 | 0.030669 | 0.030669 | 0.0 | 2.47 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.01 Modify | 0.00086808 | 0.00086808 | 0.00086808 | 0.0 | 0.07 Other | | 0.1696 | | | 13.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 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 : 867370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867370 -410.14644 -410.14644 407.75991 14.833009 -112.67996 1321.1267 -410.14644 0 867400 -410.1541 -410.1541 32.614593 36.515523 34.532932 26.795323 -410.1541 0 867500 -410.15463 -410.15463 -0.47078012 -1.4080467 5.9116099 -5.9159036 -410.15463 0 867600 -410.15463 -410.15463 -0.31054769 -0.088472863 -1.0393761 0.19620586 -410.15463 0 867700 -410.15463 -410.15463 -0.26212825 -0.63622619 -0.30615795 0.15599938 -410.15463 0 867800 -410.15463 -410.15463 -0.0012196648 -0.0015521999 0.00013605628 -0.0022428508 -410.15463 0 867900 -410.15463 -410.15463 -1.8136124e-07 -1.8624804e-07 -1.7028613e-07 -1.8754956e-07 -410.15463 0 867919 -410.15463 -410.15463 1.0464356e-07 9.3582814e-08 9.7044315e-08 1.2330354e-07 -410.15463 0 Loop time of 0.55702 on 1 procs for 549 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 = -410.146442039 -410.154627351 -410.154627351 Force two-norm initial, final = 1.19754 1.5916e-10 Force max component initial, final = 1.13047 1.05482e-10 Final line search alpha, max atom move = 1 1.05482e-10 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44728 | 0.44728 | 0.44728 | 0.0 | 80.30 Neigh | 0.022411 | 0.022411 | 0.022411 | 0.0 | 4.02 Comm | 0.030272 | 0.030272 | 0.030272 | 0.0 | 5.43 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.09 Other | | 0.05644 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 867919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867919 -410.04155 -410.04155 425.01577 -43.846314 -50.768217 1369.6619 -410.04155 0 868000 -410.05008 -410.05008 -8.2306132 2.64152 1.7489323 -29.082292 -410.05008 0 868100 -410.05017 -410.05017 0.80305971 0.86414643 0.89442404 0.65060865 -410.05017 0 868200 -410.05017 -410.05017 -0.23481832 -0.27747167 -0.067299443 -0.35968384 -410.05017 0 868300 -410.05017 -410.05017 0.018318029 -0.034476291 -0.014865959 0.10429634 -410.05017 0 868400 -410.05017 -410.05017 -0.0012032982 0.026342955 0.050247025 -0.080199875 -410.05017 0 868500 -410.05017 -410.05017 -0.0018365731 -0.0025448658 -0.0019968132 -0.00096804019 -410.05017 0 868600 -410.05017 -410.05017 8.7484909e-07 -2.6439723e-05 9.4083601e-06 1.9655911e-05 -410.05017 0 868700 -410.05017 -410.05017 -1.5455938e-09 -2.7862767e-09 -2.0316675e-09 1.8116283e-10 -410.05017 0 868710 -410.05017 -410.05017 9.2624533e-09 -3.9663725e-09 9.9661903e-09 2.1787542e-08 -410.05017 0 Loop time of 0.872802 on 1 procs for 791 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 = -410.041547183 -410.050167513 -410.050167513 Force two-norm initial, final = 1.23913 2.09701e-11 Force max component initial, final = 1.17238 1.86453e-11 Final line search alpha, max atom move = 1 1.86453e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71588 | 0.71588 | 0.71588 | 0.0 | 82.02 Neigh | 0.031677 | 0.031677 | 0.031677 | 0.0 | 3.63 Comm | 0.055821 | 0.055821 | 0.055821 | 0.0 | 6.40 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.08 Other | | 0.06862 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 868710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868710 -409.94031 -409.94031 445.53558 -59.186822 4.1979453 1391.5956 -409.94031 0 868800 -409.94879 -409.94879 5.3853698 10.289477 7.6642777 -1.7976454 -409.94879 0 868900 -409.94882 -409.94882 3.1005561 4.210503 3.0488114 2.0423538 -409.94882 0 869000 -409.94883 -409.94883 -0.1311905 0.60691059 -0.76092714 -0.23955496 -409.94883 0 869100 -409.94883 -409.94883 0.0085749617 0.010795124 -0.010943554 0.025873315 -409.94883 0 869200 -409.94883 -409.94883 -0.0061225922 0.0089892148 -4.1275237e-05 -0.027315716 -409.94883 0 869300 -409.94883 -409.94883 -0.00041179585 -0.010296996 -0.00083370209 0.0098953101 -409.94883 0 869348 -409.94883 -409.94883 -0.00018121899 0.00093676951 -0.00066390407 -0.00081652241 -409.94883 0 Loop time of 0.690013 on 1 procs for 638 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 = -409.940310003 -409.948826656 -409.948826656 Force two-norm initial, final = 1.2558 1.23595e-06 Force max component initial, final = 1.19157 8.02595e-07 Final line search alpha, max atom move = 1 8.02595e-07 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56237 | 0.56237 | 0.56237 | 0.0 | 81.50 Neigh | 0.032528 | 0.032528 | 0.032528 | 0.0 | 4.71 Comm | 0.016891 | 0.016891 | 0.016891 | 0.0 | 2.45 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.02 Modify | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.08 Other | | 0.07755 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3605 ave 3605 max 3605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 869348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869348 -409.84779 -409.84779 442.97735 -63.777253 38.45638 1354.2529 -409.84779 0 869400 -409.85529 -409.85529 31.902272 93.730618 -45.91584 47.892039 -409.85529 0 869500 -409.85549 -409.85549 -0.68014902 -0.23629232 -0.21431496 -1.5898398 -409.85549 0 869600 -409.8555 -409.8555 -0.085728402 0.16058446 -1.1193463 0.70157666 -409.8555 0 869700 -409.8555 -409.8555 -0.0086312873 0.037351104 -0.032233312 -0.031011653 -409.8555 0 869800 -409.8555 -409.8555 -0.0011201867 -0.00099211378 -0.00099229672 -0.0013761496 -409.8555 0 869900 -409.8555 -409.8555 -2.1157351e-07 -1.620482e-07 -2.2515997e-07 -2.4751236e-07 -409.8555 0 870000 -409.8555 -409.8555 1.0366114e-08 -1.4930214e-07 1.5139268e-07 2.9007793e-08 -409.8555 0 870023 -409.8555 -409.8555 3.7773083e-09 -9.6280398e-09 1.8316724e-08 2.6432408e-09 -409.8555 0 Loop time of 0.715219 on 1 procs for 675 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 = -409.847792181 -409.855495439 -409.855495439 Force two-norm initial, final = 1.21959 1.90956e-11 Force max component initial, final = 1.16004 1.56952e-11 Final line search alpha, max atom move = 1 1.56952e-11 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59779 | 0.59779 | 0.59779 | 0.0 | 83.58 Neigh | 0.019022 | 0.019022 | 0.019022 | 0.0 | 2.66 Comm | 0.016651 | 0.016651 | 0.016651 | 0.0 | 2.33 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.08 Other | | 0.08101 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3605 ave 3605 max 3605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 870023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870023 -409.85944 -409.85944 -21.256456 -5.1064161 11.451371 -70.114324 -409.85944 0 870100 -409.85945 -409.85945 -0.35638348 -0.15910206 -0.32472735 -0.58532103 -409.85945 0 870200 -409.85945 -409.85945 -0.37464076 -0.60956303 -0.16045659 -0.35390266 -409.85945 0 870300 -409.85945 -409.85945 -0.39087636 -0.0019433943 -0.62900179 -0.54168389 -409.85945 0 870400 -409.85945 -409.85945 0.0019326772 -0.025976446 -0.03815078 0.069925257 -409.85945 0 870500 -409.85945 -409.85945 -6.765485e-06 -0.00019472286 0.00027558679 -0.00010116039 -409.85945 0 870591 -409.85945 -409.85945 -1.8076625e-06 -2.88106e-06 -1.2636643e-05 1.0094715e-05 -409.85945 0 Loop time of 0.535554 on 1 procs for 568 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 = -409.85943806 -409.859454547 -409.859454547 Force two-norm initial, final = 0.0628139 2.09736e-08 Force max component initial, final = 0.0600819 1.08282e-08 Final line search alpha, max atom move = 1 1.08282e-08 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46162 | 0.46162 | 0.46162 | 0.0 | 86.19 Neigh | 0.0029669 | 0.0029669 | 0.0029669 | 0.0 | 0.55 Comm | 0.01308 | 0.01308 | 0.01308 | 0.0 | 2.44 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.10 Other | | 0.05725 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3605 ave 3605 max 3605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 870591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870591 -409.77008 -409.77008 388.93372 -101.87577 38.120061 1230.5569 -409.77008 0 870600 -409.77492 -409.77492 -341.61567 -720.33673 104.498 -409.00828 -409.77492 0 870700 -409.77627 -409.77627 2.3132064 2.3342197 2.5750304 2.0303692 -409.77627 0 870800 -409.77628 -409.77628 -0.33514207 0.0013169507 -0.63020392 -0.37653923 -409.77628 0 870900 -409.77628 -409.77628 -0.11141364 -0.17519229 -0.046204192 -0.11284443 -409.77628 0 870947 -409.77628 -409.77628 -0.00031586218 -0.003821961 0.0040571355 -0.001182761 -409.77628 0 Loop time of 0.37882 on 1 procs for 356 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 = -409.770083209 -409.776276086 -409.776276086 Force two-norm initial, final = 1.10917 6.18076e-06 Force max component initial, final = 1.05446 3.47758e-06 Final line search alpha, max atom move = 1 3.47758e-06 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27157 | 0.27157 | 0.27157 | 0.0 | 71.69 Neigh | 0.056285 | 0.056285 | 0.056285 | 0.0 | 14.86 Comm | 0.010347 | 0.010347 | 0.010347 | 0.0 | 2.73 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.02 Modify | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.09 Other | | 0.0402 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 870947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870947 -409.69901 -409.69901 314.567 -142.74939 25.407247 1061.0431 -409.69901 0 871000 -409.70349 -409.70349 42.834249 55.885022 21.780892 50.836832 -409.70349 0 871100 -409.70358 -409.70358 7.2850085 11.288672 3.0937658 7.4725872 -409.70358 0 871200 -409.70358 -409.70358 2.235667 5.7834156 2.6063937 -1.6828084 -409.70358 0 871300 -409.70358 -409.70358 0.69378907 8.6256632 0.24288306 -6.787179 -409.70358 0 871400 -409.70358 -409.70358 0.0063493484 -0.030128623 0.010261311 0.038915357 -409.70358 0 871500 -409.70358 -409.70358 0.00011351378 -0.0010854537 0.0004035849 0.0010224102 -409.70358 0 871600 -409.70358 -409.70358 0.00017356397 0.00011062321 0.00043569799 -2.5629287e-05 -409.70358 0 871700 -409.70358 -409.70358 -5.3197874e-07 7.1102643e-08 -1.0888074e-06 -5.7823147e-07 -409.70358 0 871800 -409.70358 -409.70358 7.0446694e-09 1.9705725e-08 -3.3533585e-09 4.781642e-09 -409.70358 0 871824 -409.70358 -409.70358 -1.3492351e-10 -1.0510855e-09 -1.1305388e-09 1.7768537e-09 -409.70358 0 Loop time of 1.43363 on 1 procs for 877 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.699005054 -409.70357923 -409.70357923 Force two-norm initial, final = 0.960982 2.54248e-12 Force max component initial, final = 0.909512 1.52291e-12 Final line search alpha, max atom move = 1 1.52291e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2176 | 1.2176 | 1.2176 | 0.0 | 84.93 Neigh | 0.051714 | 0.051714 | 0.051714 | 0.0 | 3.61 Comm | 0.035809 | 0.035809 | 0.035809 | 0.0 | 2.50 Output | 0.010931 | 0.010931 | 0.010931 | 0.0 | 0.76 Modify | 0.00085521 | 0.00085521 | 0.00085521 | 0.0 | 0.06 Other | | 0.1167 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 871824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871824 -409.63795 -409.63795 251.49788 -144.02229 16.762325 881.7536 -409.63795 0 871900 -409.64112 -409.64112 -12.848852 -7.3937304 -14.396984 -16.755841 -409.64112 0 872000 -409.64114 -409.64114 0.15215039 0.62022935 2.3487746 -2.5125527 -409.64114 0 872100 -409.64114 -409.64114 -0.020354216 -0.18462206 -0.13459696 0.25815637 -409.64114 0 872200 -409.64114 -409.64114 -0.026669205 -0.0090461773 -0.085563487 0.014602049 -409.64114 0 872211 -409.64114 -409.64114 -0.0088945721 -0.086403444 0.039799851 0.019919877 -409.64114 0 Loop time of 0.502752 on 1 procs for 387 steps with 116 atoms 62.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.63795223 -409.641136862 -409.641136862 Force two-norm initial, final = 0.802053 8.40001e-05 Force max component initial, final = 0.756037 7.41111e-05 Final line search alpha, max atom move = 1 7.41111e-05 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39806 | 0.39806 | 0.39806 | 0.0 | 79.18 Neigh | 0.041809 | 0.041809 | 0.041809 | 0.0 | 8.32 Comm | 0.017869 | 0.017869 | 0.017869 | 0.0 | 3.55 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.0003736 | 0.0003736 | 0.0003736 | 0.0 | 0.07 Other | | 0.04456 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15597 ave 15597 max 15597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15597 Ave neighs/atom = 134.457 Neighbor list builds = 57 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 872211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872211 -409.58709 -409.58709 210.93356 -94.148661 16.958525 709.99081 -409.58709 0 872300 -409.58919 -409.58919 -0.78891717 -2.1890299 1.4850232 -1.6627448 -409.58919 0 872400 -409.58919 -409.58919 -1.1261354 -0.31950614 -2.1822741 -0.87662607 -409.58919 0 872500 -409.5892 -409.5892 -0.87874979 -1.8146339 -0.93638885 0.11477341 -409.5892 0 872600 -409.5892 -409.5892 0.13893316 0.09025101 0.12595641 0.20059206 -409.5892 0 872700 -409.5892 -409.5892 0.006161524 -0.017241215 0.042005498 -0.0062797107 -409.5892 0 872800 -409.5892 -409.5892 3.0451619e-05 5.4482724e-05 2.6642131e-05 1.0230002e-05 -409.5892 0 872900 -409.5892 -409.5892 1.5639402e-05 7.0797935e-05 -1.3501734e-05 -1.0377993e-05 -409.5892 0 873000 -409.5892 -409.5892 -3.6057285e-08 -3.8687972e-08 -2.3979168e-08 -4.5504715e-08 -409.5892 0 873001 -409.5892 -409.5892 7.2725951e-09 2.4734677e-10 4.4954387e-09 1.7075e-08 -409.5892 0 Loop time of 1.08257 on 1 procs for 790 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 = -409.587092976 -409.589195491 -409.589195491 Force two-norm initial, final = 0.643842 3.02874e-11 Force max component initial, final = 0.608902 1.4643e-11 Final line search alpha, max atom move = 1 1.4643e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88166 | 0.88166 | 0.88166 | 0.0 | 81.44 Neigh | 0.044482 | 0.044482 | 0.044482 | 0.0 | 4.11 Comm | 0.034195 | 0.034195 | 0.034195 | 0.0 | 3.16 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.08 Other | | 0.1212 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15597 ave 15597 max 15597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15597 Ave neighs/atom = 134.457 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 873001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873001 -409.54723 -409.54723 176.04234 -29.723896 17.881026 539.9699 -409.54723 0 873100 -409.54848 -409.54848 -0.26167808 -2.1959353 -1.7829051 3.1938062 -409.54848 0 873200 -409.54848 -409.54848 -0.52596271 0.050066738 -1.0494467 -0.57850822 -409.54848 0 873300 -409.54848 -409.54848 -0.25337463 -0.022521593 -0.37443467 -0.36316763 -409.54848 0 873400 -409.54848 -409.54848 0.0008821414 -0.098049077 0.2595129 -0.1588174 -409.54848 0 873500 -409.54848 -409.54848 -0.00055633678 0.0081024196 -0.011293109 0.0015216786 -409.54848 0 873600 -409.54848 -409.54848 -0.00015298384 -0.00041022855 -0.00031482464 0.00026610168 -409.54848 0 873700 -409.54848 -409.54848 2.968017e-07 3.5840963e-06 -2.4403323e-06 -2.5335893e-07 -409.54848 0 873800 -409.54848 -409.54848 -1.6187896e-08 -1.7117959e-08 -2.742096e-08 -4.0247692e-09 -409.54848 0 873864 -409.54848 -409.54848 1.3521594e-09 -1.5501003e-09 1.748191e-09 3.8583874e-09 -409.54848 0 Loop time of 1.25388 on 1 procs for 863 steps with 116 atoms 59.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.547229991 -409.548482082 -409.548482082 Force two-norm initial, final = 0.487186 5.79718e-12 Force max component initial, final = 0.463179 3.3096e-12 Final line search alpha, max atom move = 1 3.3096e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0471 | 1.0471 | 1.0471 | 0.0 | 83.51 Neigh | 0.020774 | 0.020774 | 0.020774 | 0.0 | 1.66 Comm | 0.051574 | 0.051574 | 0.051574 | 0.0 | 4.11 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.01 Modify | 0.00085783 | 0.00085783 | 0.00085783 | 0.0 | 0.07 Other | | 0.1334 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15581 ave 15581 max 15581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15581 Ave neighs/atom = 134.319 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 : 873864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873864 -409.51939 -409.51939 128.43946 7.9203888 12.640834 364.75716 -409.51939 0 873900 -409.51996 -409.51996 -1.4781051 -2.374668 -3.6322227 1.5725756 -409.51996 0 874000 -409.51998 -409.51998 -0.54829773 0.024615372 -0.61882486 -1.0506837 -409.51998 0 874100 -409.51998 -409.51998 -0.85734039 -0.78379489 -0.97352663 -0.81469965 -409.51998 0 874200 -409.51998 -409.51998 -1.0777296 -0.68411603 -1.7268388 -0.82223397 -409.51998 0 874300 -409.51998 -409.51998 0.38031548 0.51331897 -0.065174515 0.69280198 -409.51998 0 874387 -409.51998 -409.51998 -0.0036730681 -0.010312621 0.014587652 -0.015294235 -409.51998 0 Loop time of 0.631445 on 1 procs for 523 steps with 116 atoms 72.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.51938588 -409.519981675 -409.519981675 Force two-norm initial, final = 0.329291 2.06081e-05 Force max component initial, final = 0.312935 1.31214e-05 Final line search alpha, max atom move = 1 1.31214e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49302 | 0.49302 | 0.49302 | 0.0 | 78.08 Neigh | 0.041992 | 0.041992 | 0.041992 | 0.0 | 6.65 Comm | 0.035193 | 0.035193 | 0.035193 | 0.0 | 5.57 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 0.09 Other | | 0.06059 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3596 ave 3596 max 3596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 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 : 874387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874387 -409.50467 -409.50467 67.467831 14.643244 1.4463892 186.31386 -409.50467 0 874400 -409.50481 -409.50481 0.25729252 -5.9348123 31.510012 -24.803322 -409.50481 0 874500 -409.50483 -409.50483 1.3323107 3.3479115 0.40769579 0.24132479 -409.50483 0 874600 -409.50483 -409.50483 0.55310757 -0.16422885 0.36194587 1.4616057 -409.50483 0 874700 -409.50483 -409.50483 0.38126303 0.54373666 0.69873746 -0.098685041 -409.50483 0 874800 -409.50483 -409.50483 0.036797379 0.041427339 0.026729274 0.042235524 -409.50483 0 874859 -409.50483 -409.50483 -0.0016523467 -0.025245452 0.011647654 0.0086407581 -409.50483 0 Loop time of 0.670579 on 1 procs for 472 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 = -409.504665461 -409.504833064 -409.504833064 Force two-norm initial, final = 0.169123 2.5198e-05 Force max component initial, final = 0.159863 2.16627e-05 Final line search alpha, max atom move = 1 2.16627e-05 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51851 | 0.51851 | 0.51851 | 0.0 | 77.32 Neigh | 0.0091925 | 0.0091925 | 0.0091925 | 0.0 | 1.37 Comm | 0.041044 | 0.041044 | 0.041044 | 0.0 | 6.12 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00053167 | 0.00053167 | 0.00053167 | 0.0 | 0.08 Other | | 0.1012 | | | 15.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3596 ave 3596 max 3596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 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 : 874859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874859 -409.50391 -409.50391 4.1398701 13.244355 -12.174331 11.349586 -409.50391 0 874900 -409.50392 -409.50392 -0.75459971 0.055156531 -1.5890355 -0.72992018 -409.50392 0 875000 -409.50392 -409.50392 -0.14592395 -0.215822 -0.11524754 -0.10670232 -409.50392 0 875100 -409.50392 -409.50392 -0.12885221 -0.035842532 0.033577119 -0.38429123 -409.50392 0 875200 -409.50392 -409.50392 -0.01379206 -0.0080593384 -0.021316641 -0.012000202 -409.50392 0 875300 -409.50392 -409.50392 -0.00024958415 -0.00035253676 -0.00013687126 -0.00025934443 -409.50392 0 875400 -409.50392 -409.50392 -1.184527e-06 -1.2079348e-06 -1.2615303e-06 -1.0841158e-06 -409.50392 0 875448 -409.50392 -409.50392 -3.7686177e-08 -4.2146502e-08 -5.4182102e-08 -1.6729925e-08 -409.50392 0 Loop time of 0.896894 on 1 procs for 589 steps with 116 atoms 54.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.503907365 -409.503917285 -409.503917285 Force two-norm initial, final = 0.0226625 6.27038e-11 Force max component initial, final = 0.0113648 4.64938e-11 Final line search alpha, max atom move = 1 4.64938e-11 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78604 | 0.78604 | 0.78604 | 0.0 | 87.64 Neigh | 0.0031691 | 0.0031691 | 0.0031691 | 0.0 | 0.35 Comm | 0.022765 | 0.022765 | 0.022765 | 0.0 | 2.54 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.07 Other | | 0.08416 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 875448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875448 -409.51705 -409.51705 -59.121583 8.9222184 -26.093462 -160.1935 -409.51705 0 875500 -409.51717 -409.51717 -4.7864305 -1.7395069 -1.3689601 -11.250824 -409.51717 0 875600 -409.51718 -409.51718 -2.5539073 -6.2607367 -2.6765507 1.2755657 -409.51718 0 875700 -409.51718 -409.51718 -1.2087505 -2.9167154 0.059287358 -0.76882352 -409.51718 0 875800 -409.51718 -409.51718 -0.24153022 -1.1029093 0.78733217 -0.40901353 -409.51718 0 875900 -409.51718 -409.51718 -0.011713695 -0.013740685 -0.02418116 0.0027807596 -409.51718 0 876000 -409.51718 -409.51718 -0.0017122891 -0.0019735262 -0.0016435829 -0.0015197584 -409.51718 0 876100 -409.51718 -409.51718 -3.285908e-06 -3.6763893e-06 -2.2534311e-06 -3.9279036e-06 -409.51718 0 876163 -409.51718 -409.51718 -6.2052195e-07 -6.5610583e-07 -7.9715412e-07 -4.0830589e-07 -409.51718 0 Loop time of 0.606106 on 1 procs for 715 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.517049177 -409.517179137 -409.517179137 Force two-norm initial, final = 0.147088 9.53876e-10 Force max component initial, final = 0.137461 6.84005e-10 Final line search alpha, max atom move = 1 6.84005e-10 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52526 | 0.52526 | 0.52526 | 0.0 | 86.66 Neigh | 0.0074494 | 0.0074494 | 0.0074494 | 0.0 | 1.23 Comm | 0.017123 | 0.017123 | 0.017123 | 0.0 | 2.83 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.10 Other | | 0.05549 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3596 ave 3596 max 3596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 876163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876163 -409.54312 -409.54312 -121.17672 5.9647118 -38.165899 -331.32898 -409.54312 0 876200 -409.54362 -409.54362 1.5257033 -13.177205 13.643383 4.1109323 -409.54362 0 876300 -409.54364 -409.54364 -0.02792697 0.039503124 -0.55731007 0.43402603 -409.54364 0 876400 -409.54364 -409.54364 0.0027101549 0.13249851 0.4512291 -0.57559714 -409.54364 0 876500 -409.54364 -409.54364 0.19810108 0.77861374 0.68923473 -0.87354522 -409.54364 0 876600 -409.54364 -409.54364 0.0035677736 -0.084986215 0.078297123 0.017392412 -409.54364 0 876700 -409.54364 -409.54364 0.00012630504 0.00054475475 -0.00037108689 0.00020524725 -409.54364 0 876800 -409.54364 -409.54364 6.3073048e-06 5.1485588e-05 -4.8159737e-05 1.5596063e-05 -409.54364 0 876900 -409.54364 -409.54364 -4.1702838e-08 -4.505798e-08 -8.2426286e-08 2.3757541e-09 -409.54364 0 876939 -409.54364 -409.54364 -2.8550621e-08 -5.6831075e-08 -3.0089906e-08 1.2691194e-09 -409.54364 0 Loop time of 1.04315 on 1 procs for 776 steps with 116 atoms 62.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.543118393 -409.543638491 -409.543638491 Force two-norm initial, final = 0.300743 5.81008e-11 Force max component initial, final = 0.284295 4.87567e-11 Final line search alpha, max atom move = 1 4.87567e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91255 | 0.91255 | 0.91255 | 0.0 | 87.48 Neigh | 0.03055 | 0.03055 | 0.03055 | 0.0 | 2.93 Comm | 0.021093 | 0.021093 | 0.021093 | 0.0 | 2.02 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00082421 | 0.00082421 | 0.00082421 | 0.0 | 0.08 Other | | 0.07797 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15593 ave 15593 max 15593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15593 Ave neighs/atom = 134.422 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 : 876939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876939 -409.58105 -409.58105 -172.58619 28.863563 -44.201007 -502.42113 -409.58105 0 877000 -409.58219 -409.58219 -4.4179703 -13.14635 -1.4497868 1.342226 -409.58219 0 877100 -409.58221 -409.58221 0.60183315 1.699986 -0.82252383 0.92803727 -409.58221 0 877200 -409.58221 -409.58221 -0.20078045 -0.2011182 -0.16793307 -0.23329007 -409.58221 0 877215 -409.58221 -409.58221 -0.090816904 -0.015043329 -0.14063663 -0.11677075 -409.58221 0 Loop time of 0.407099 on 1 procs for 276 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 = -409.581048471 -409.582206826 -409.582206826 Force two-norm initial, final = 0.454144 0.000201595 Force max component initial, final = 0.431048 0.000120641 Final line search alpha, max atom move = 1 0.000120641 Iterations, force evaluations = 276 552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34402 | 0.34402 | 0.34402 | 0.0 | 84.50 Neigh | 0.029471 | 0.029471 | 0.029471 | 0.0 | 7.24 Comm | 0.0092251 | 0.0092251 | 0.0092251 | 0.0 | 2.27 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Modify | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.07 Other | | 0.02405 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 877215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877215 -409.63025 -409.63025 -212.94973 78.917599 -42.04555 -675.72125 -409.63025 0 877300 -409.63228 -409.63228 16.71706 29.294866 15.368159 5.4881559 -409.63228 0 877400 -409.63229 -409.63229 -1.1968608 -1.6518635 -4.4459463 2.5072273 -409.63229 0 877500 -409.63229 -409.63229 -0.055333954 -0.026598486 -0.042251439 -0.097151936 -409.63229 0 877600 -409.63229 -409.63229 0.0026093259 -0.0027129167 -0.00074895132 0.011289846 -409.63229 0 877700 -409.63229 -409.63229 1.5088552e-07 3.8078665e-07 2.142915e-06 -2.0710451e-06 -409.63229 0 877800 -409.63229 -409.63229 -5.1401855e-09 5.3469198e-09 2.308239e-09 -2.3075715e-08 -409.63229 0 877848 -409.63229 -409.63229 5.1038937e-09 2.4275561e-09 2.9678769e-09 9.9162479e-09 -409.63229 0 Loop time of 0.785908 on 1 procs for 633 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 = -409.63025024 -409.632286603 -409.632286603 Force two-norm initial, final = 0.610676 9.72387e-12 Force max component initial, final = 0.579631 8.50659e-12 Final line search alpha, max atom move = 1 8.50659e-12 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65288 | 0.65288 | 0.65288 | 0.0 | 83.07 Neigh | 0.021621 | 0.021621 | 0.021621 | 0.0 | 2.75 Comm | 0.016372 | 0.016372 | 0.016372 | 0.0 | 2.08 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.01 Modify | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.07 Other | | 0.09434 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 877848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877848 -409.69065 -409.69065 -254.76698 122.07665 -36.186514 -850.19107 -409.69065 0 877900 -409.69373 -409.69373 11.61788 11.609926 6.6348522 16.608862 -409.69373 0 878000 -409.69382 -409.69382 -2.278056 -3.4235973 -1.8585359 -1.5520347 -409.69382 0 878100 -409.69383 -409.69383 -0.89106524 -0.25363823 -1.3651089 -1.0544486 -409.69383 0 878200 -409.69383 -409.69383 -0.12329791 -0.57986769 -0.15720024 0.3671742 -409.69383 0 878300 -409.69383 -409.69383 0.0004696666 -0.0041007683 -0.0015435184 0.0070532865 -409.69383 0 878363 -409.69383 -409.69383 0.00012819691 0.00041373851 0.00033304188 -0.00036218965 -409.69383 0 Loop time of 0.473153 on 1 procs for 515 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.690650323 -409.693826873 -409.693826873 Force two-norm initial, final = 0.768297 1.08505e-06 Force max component initial, final = 0.729135 3.54687e-07 Final line search alpha, max atom move = 1 3.54687e-07 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3855 | 0.3855 | 0.3855 | 0.0 | 81.47 Neigh | 0.032939 | 0.032939 | 0.032939 | 0.0 | 6.96 Comm | 0.014243 | 0.014243 | 0.014243 | 0.0 | 3.01 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00046945 | 0.00046945 | 0.00046945 | 0.0 | 0.10 Other | | 0.0399 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 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 : 878363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878363 -409.76266 -409.76266 -309.72717 123.81505 -35.88861 -1017.1079 -409.76266 0 878400 -409.76703 -409.76703 20.938635 67.407951 -2.8256827 -1.7663627 -409.76703 0 878500 -409.76722 -409.76722 5.0911756 3.4013914 6.9054135 4.9667218 -409.76722 0 878600 -409.76723 -409.76723 -1.59066 0.187284 -0.77062741 -4.1886366 -409.76723 0 878700 -409.76723 -409.76723 -0.024607622 -0.049670793 -0.039063368 0.014911294 -409.76723 0 878759 -409.76723 -409.76723 0.062343249 0.078178296 0.071062548 0.037788903 -409.76723 0 Loop time of 0.757784 on 1 procs for 396 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 = -409.762661478 -409.767227549 -409.767227549 Force two-norm initial, final = 0.915761 9.9479e-05 Force max component initial, final = 0.87206 6.69977e-05 Final line search alpha, max atom move = 1 6.69977e-05 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59473 | 0.59473 | 0.59473 | 0.0 | 78.48 Neigh | 0.058548 | 0.058548 | 0.058548 | 0.0 | 7.73 Comm | 0.048104 | 0.048104 | 0.048104 | 0.0 | 6.35 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.01 Modify | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 0.06 Other | | 0.05587 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 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 : 878759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878759 -409.84697 -409.84697 -372.26729 85.884531 -41.863161 -1160.8232 -409.84697 0 878800 -409.85281 -409.85281 59.012852 114.25513 -57.962888 120.74632 -409.85281 0 878900 -409.85304 -409.85304 0.77993573 4.5560614 -6.7488631 4.5326089 -409.85304 0 879000 -409.85305 -409.85305 0.028664495 -1.3045158 -0.080939141 1.4714485 -409.85305 0 879100 -409.85305 -409.85305 0.049542055 0.14976283 -0.11391045 0.11277379 -409.85305 0 879200 -409.85305 -409.85305 -0.0012482635 -0.00035041092 -0.0019665089 -0.0014278707 -409.85305 0 879300 -409.85305 -409.85305 -1.0669827e-05 3.6767951e-06 -1.9227766e-05 -1.6458512e-05 -409.85305 0 879400 -409.85305 -409.85305 -3.8149481e-07 -1.2157689e-06 6.3783903e-07 -5.6655455e-07 -409.85305 0 879484 -409.85305 -409.85305 -7.3334535e-09 -8.9736647e-09 -5.6786514e-09 -7.3480443e-09 -409.85305 0 Loop time of 1.28193 on 1 procs for 725 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 = -409.846968858 -409.853046056 -409.853046056 Force two-norm initial, final = 1.04141 1.45416e-11 Force max component initial, final = 0.994969 7.68744e-12 Final line search alpha, max atom move = 1 7.68744e-12 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0221 | 1.0221 | 1.0221 | 0.0 | 79.73 Neigh | 0.096517 | 0.096517 | 0.096517 | 0.0 | 7.53 Comm | 0.025622 | 0.025622 | 0.025622 | 0.0 | 2.00 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.01 Modify | 0.016859 | 0.016859 | 0.016859 | 0.0 | 1.32 Other | | 0.1207 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 95 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 879484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879484 -409.94371 -409.94371 -418.54488 47.172072 -40.150862 -1262.6559 -409.94371 0 879500 -409.95011 -409.95011 -54.259689 -80.344717 -94.072913 11.638562 -409.95011 0 879600 -409.9511 -409.9511 3.5492064 7.8019689 2.3805357 0.46511473 -409.9511 0 879700 -409.95112 -409.95112 0.59710413 -3.2074964 2.7119623 2.2868465 -409.95112 0 879800 -409.95112 -409.95112 -0.41654541 1.572443 -2.0188358 -0.80324343 -409.95112 0 879900 -409.95112 -409.95112 -0.049077427 0.092254373 -0.11634495 -0.1231417 -409.95112 0 880000 -409.95112 -409.95112 -0.0001290382 -2.4060798e-05 -0.00015216883 -0.00021088497 -409.95112 0 880100 -409.95112 -409.95112 -4.5955533e-05 -5.903266e-05 -4.0665779e-05 -3.8168159e-05 -409.95112 0 880200 -409.95112 -409.95112 -8.8634986e-08 -1.9636812e-08 -1.3127213e-07 -1.1499602e-07 -409.95112 0 880209 -409.95112 -409.95112 5.5123724e-10 2.925572e-09 4.3456133e-09 -5.6174736e-09 -409.95112 0 Loop time of 1.15038 on 1 procs for 725 steps with 116 atoms 58.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.943706766 -409.951118582 -409.951118582 Force two-norm initial, final = 1.13228 2.37787e-11 Force max component initial, final = 1.08186 4.87983e-12 Final line search alpha, max atom move = 1 4.87983e-12 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8863 | 0.8863 | 0.8863 | 0.0 | 77.04 Neigh | 0.093163 | 0.093163 | 0.093163 | 0.0 | 8.10 Comm | 0.03423 | 0.03423 | 0.03423 | 0.0 | 2.98 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.07 Other | | 0.1357 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 880209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880209 -410.05108 -410.05108 -430.34561 30.325653 -15.09019 -1306.2723 -410.05108 0 880300 -410.05928 -410.05928 -0.26522682 -0.12058209 -4.3957197 3.7206213 -410.05928 0 880400 -410.0593 -410.0593 0.021577502 -0.16972558 -0.15534958 0.38980767 -410.0593 0 880500 -410.0593 -410.0593 0.69394468 0.36917409 0.65296737 1.0596926 -410.0593 0 880600 -410.0593 -410.0593 1.5402646 1.6233657 1.5393925 1.4580356 -410.0593 0 880700 -410.0593 -410.0593 0.076001703 -0.012502522 -0.063934767 0.3044424 -410.0593 0 880800 -410.0593 -410.0593 0.0011278053 0.0086768127 0.0010238317 -0.0063172284 -410.0593 0 880900 -410.0593 -410.0593 0.017743973 -0.0039928814 0.02422059 0.03300421 -410.0593 0 881000 -410.0593 -410.0593 3.4159392e-06 6.5065614e-06 -5.1970051e-06 8.9382613e-06 -410.0593 0 881091 -410.0593 -410.0593 1.0702472e-08 8.024353e-09 1.2679059e-08 1.1404005e-08 -410.0593 0 Loop time of 1.1158 on 1 procs for 882 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 = -410.051079186 -410.059296635 -410.059296635 Force two-norm initial, final = 1.17299 2.44945e-11 Force max component initial, final = 1.11878 1.08551e-11 Final line search alpha, max atom move = 1 1.08551e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95652 | 0.95652 | 0.95652 | 0.0 | 85.72 Neigh | 0.042492 | 0.042492 | 0.042492 | 0.0 | 3.81 Comm | 0.024574 | 0.024574 | 0.024574 | 0.0 | 2.20 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00097013 | 0.00097013 | 0.00097013 | 0.0 | 0.09 Other | | 0.0911 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 881091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881091 -410.16457 -410.16457 -408.52269 22.280376 34.043654 -1281.8921 -410.16457 0 881100 -410.17128 -410.17128 -317.37259 141.52241 -497.16729 -596.4729 -410.17128 0 881200 -410.17282 -410.17282 37.920894 2.6377459 81.652788 29.472148 -410.17282 0 881300 -410.17283 -410.17283 1.7637566 0.86163643 3.6667775 0.76285577 -410.17283 0 881400 -410.17283 -410.17283 1.029982 0.13643885 1.2924711 1.6610362 -410.17283 0 881500 -410.17283 -410.17283 -0.93514603 -1.8494065 1.6792765 -2.6353082 -410.17283 0 881600 -410.17283 -410.17283 -0.22718575 -0.16240914 -0.31631545 -0.20283265 -410.17283 0 881700 -410.17283 -410.17283 -0.064075246 -0.12173064 -0.052649448 -0.017845652 -410.17283 0 881800 -410.17283 -410.17283 -0.0089792022 -0.0084563356 -0.0012190445 -0.017262226 -410.17283 0 881900 -410.17283 -410.17283 -8.7026419e-06 -1.9769766e-05 -3.2848985e-05 2.6510825e-05 -410.17283 0 881974 -410.17283 -410.17283 -2.4341005e-08 -2.7444359e-08 -8.4327548e-09 -3.71459e-08 -410.17283 0 Loop time of 1.20019 on 1 procs for 883 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 = -410.164570436 -410.17282914 -410.17282914 Force two-norm initial, final = 1.15448 4.20835e-11 Force max component initial, final = 1.09747 3.1809e-11 Final line search alpha, max atom move = 1 3.1809e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99266 | 0.99266 | 0.99266 | 0.0 | 82.71 Neigh | 0.094396 | 0.094396 | 0.094396 | 0.0 | 7.87 Comm | 0.025198 | 0.025198 | 0.025198 | 0.0 | 2.10 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00088978 | 0.00088978 | 0.00088978 | 0.0 | 0.07 Other | | 0.08687 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 80 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 881974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881974 -410.27731 -410.27731 -363.67587 -0.60378757 97.351439 -1187.7753 -410.27731 0 882000 -410.28432 -410.28432 46.348486 99.633065 -0.53234725 39.94474 -410.28432 0 882100 -410.28477 -410.28477 -3.3811677 -0.61543194 -15.42659 5.8985185 -410.28477 0 882200 -410.28477 -410.28477 0.066430558 -1.7440007 1.1100231 0.83326932 -410.28477 0 882300 -410.28477 -410.28477 -0.42616766 -0.36588868 -0.34418777 -0.56842652 -410.28477 0 882400 -410.28477 -410.28477 -0.030401829 -0.060593386 0.036538493 -0.067150595 -410.28477 0 882500 -410.28477 -410.28477 -5.4555957e-05 -0.00038575218 0.00025148859 -2.9404283e-05 -410.28477 0 882551 -410.28477 -410.28477 -3.5423704e-05 0.00030315224 -0.00031295632 -9.646704e-05 -410.28477 0 Loop time of 0.948382 on 1 procs for 577 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.277305126 -410.284774422 -410.284774422 Force two-norm initial, final = 1.07614 3.83317e-07 Force max component initial, final = 1.01653 2.67738e-07 Final line search alpha, max atom move = 1 2.67738e-07 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69368 | 0.69368 | 0.69368 | 0.0 | 73.14 Neigh | 0.087644 | 0.087644 | 0.087644 | 0.0 | 9.24 Comm | 0.028527 | 0.028527 | 0.028527 | 0.0 | 3.01 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.06 Other | | 0.1378 | | | 14.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 882551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882551 -410.38106 -410.38106 -304.53177 -49.223269 164.87913 -1029.2512 -410.38106 0 882600 -410.38687 -410.38687 -8.2121823 -0.77365215 -6.3825594 -17.480335 -410.38687 0 882700 -410.387 -410.387 0.90445768 -1.190602 1.9302242 1.9737509 -410.387 0 882800 -410.38701 -410.38701 0.77285278 0.29801473 1.7269064 0.2936372 -410.38701 0 882900 -410.38701 -410.38701 0.34866055 0.82711761 0.0013101929 0.21755385 -410.38701 0 883000 -410.38701 -410.38701 -0.000632126 -0.0043712339 -0.0032057645 0.0056806203 -410.38701 0 883100 -410.38701 -410.38701 -0.0020712236 -0.0016701211 -0.0021826517 -0.002360898 -410.38701 0 883200 -410.38701 -410.38701 -2.6359685e-06 3.9839083e-06 -9.9049477e-07 -1.0901319e-05 -410.38701 0 883300 -410.38701 -410.38701 2.1562987e-08 -4.0350341e-08 2.6663438e-08 7.8375865e-08 -410.38701 0 883400 -410.38701 -410.38701 -2.3560652e-08 -2.2771855e-08 -3.0869741e-08 -1.704036e-08 -410.38701 0 883404 -410.38701 -410.38701 4.5413336e-09 5.2298982e-09 4.8219934e-09 3.5721093e-09 -410.38701 0 Loop time of 0.927324 on 1 procs for 853 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 = -410.381057067 -410.387006319 -410.387006319 Force two-norm initial, final = 0.944873 8.96735e-12 Force max component initial, final = 0.880599 4.47292e-12 Final line search alpha, max atom move = 1 4.47292e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78961 | 0.78961 | 0.78961 | 0.0 | 85.15 Neigh | 0.03299 | 0.03299 | 0.03299 | 0.0 | 3.56 Comm | 0.022731 | 0.022731 | 0.022731 | 0.0 | 2.45 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.02 Modify | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 0.09 Other | | 0.081 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 883404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883404 -410.46756 -410.46756 -236.11247 -120.46421 229.18889 -817.06209 -410.46756 0 883500 -410.4715 -410.4715 -1.2606883 -7.9762858 3.6092235 0.58499738 -410.4715 0 883600 -410.47155 -410.47155 -4.8070361 -10.215004 -4.5127207 0.30661605 -410.47155 0 883700 -410.47155 -410.47155 -0.99329582 -1.8460503 0.35924706 -1.4930842 -410.47155 0 883800 -410.47155 -410.47155 -0.5747548 -0.6171745 -0.21573204 -0.89135784 -410.47155 0 883900 -410.47155 -410.47155 -0.0035774313 -0.0041153146 -0.0098008687 0.0031838895 -410.47155 0 884000 -410.47155 -410.47155 0.00042481283 0.00019318625 0.001030787 5.0465243e-05 -410.47155 0 884100 -410.47155 -410.47155 -2.2749075e-05 -1.9622469e-05 -2.7732144e-05 -2.0892611e-05 -410.47155 0 884200 -410.47155 -410.47155 3.2226681e-09 1.0325254e-09 2.2573521e-09 6.3781269e-09 -410.47155 0 884208 -410.47155 -410.47155 2.3307629e-08 2.5319411e-08 -2.5995448e-09 4.7203021e-08 -410.47155 0 Loop time of 1.02141 on 1 procs for 804 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 = -410.467564763 -410.471553684 -410.471553684 Force two-norm initial, final = 0.776171 4.60454e-11 Force max component initial, final = 0.698888 4.03853e-11 Final line search alpha, max atom move = 1 4.03853e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86229 | 0.86229 | 0.86229 | 0.0 | 84.42 Neigh | 0.047959 | 0.047959 | 0.047959 | 0.0 | 4.70 Comm | 0.036595 | 0.036595 | 0.036595 | 0.0 | 3.58 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 0.07 Other | | 0.07369 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 98 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 884208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884208 -410.5301 -410.5301 -161.89225 -203.03716 284.7899 -567.42949 -410.5301 0 884300 -410.53215 -410.53215 12.597749 21.028621 12.534009 4.2306179 -410.53215 0 884400 -410.53217 -410.53217 0.069219031 -0.22339105 0.54020432 -0.10915618 -410.53217 0 884500 -410.53217 -410.53217 -0.016338535 -0.018931382 -0.011722234 -0.018361989 -410.53217 0 884554 -410.53217 -410.53217 -0.0094752665 -0.017566008 -0.0065168161 -0.0043429754 -410.53217 0 Loop time of 0.279284 on 1 procs for 346 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 = -410.530102159 -410.532168242 -410.532168242 Force two-norm initial, final = 0.598875 1.64809e-05 Force max component initial, final = 0.485273 1.50222e-05 Final line search alpha, max atom move = 1 1.50222e-05 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22443 | 0.22443 | 0.22443 | 0.0 | 80.36 Neigh | 0.020308 | 0.020308 | 0.020308 | 0.0 | 7.27 Comm | 0.009089 | 0.009089 | 0.009089 | 0.0 | 3.25 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.02 Modify | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.11 Other | | 0.02511 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 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 : 884554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884554 -410.56511 -410.56511 -85.909612 -281.94004 328.6419 -304.43069 -410.56511 0 884600 -410.56578 -410.56578 -12.416207 -5.7096434 -4.8206285 -26.718349 -410.56578 0 884700 -410.56581 -410.56581 -1.7652913 -0.96132944 -2.7527142 -1.5818304 -410.56581 0 884800 -410.56581 -410.56581 -0.52896529 -0.59785818 -0.26141742 -0.72762027 -410.56581 0 884900 -410.56581 -410.56581 -0.22029671 -0.70251215 0.15511355 -0.11349154 -410.56581 0 885000 -410.56581 -410.56581 -0.00032904441 0.0021036116 -0.00025277479 -0.0028379701 -410.56581 0 885074 -410.56581 -410.56581 -0.00020496148 -0.00034649075 0.00060339875 -0.00087179245 -410.56581 0 Loop time of 0.577611 on 1 procs for 520 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 = -410.565112517 -410.565808095 -410.565808095 Force two-norm initial, final = 0.46431 1.09969e-06 Force max component initial, final = 0.281025 7.45552e-07 Final line search alpha, max atom move = 1 7.45552e-07 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46168 | 0.46168 | 0.46168 | 0.0 | 79.93 Neigh | 0.060604 | 0.060604 | 0.060604 | 0.0 | 10.49 Comm | 0.014505 | 0.014505 | 0.014505 | 0.0 | 2.51 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.09 Other | | 0.04022 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 885074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885074 -410.57323 -410.57323 -16.75461 -345.30176 356.67708 -61.639154 -410.57323 0 885100 -410.57336 -410.57336 -2.3079988 -1.2947984 -2.6934547 -2.9357434 -410.57336 0 885200 -410.57337 -410.57337 1.3755169 0.90975505 1.795999 1.4207967 -410.57337 0 885300 -410.57337 -410.57337 -0.003422812 -0.026125918 0.00054248194 0.015315 -410.57337 0 885400 -410.57337 -410.57337 -0.0029175946 -0.006352342 0.0015818339 -0.0039822756 -410.57337 0 885474 -410.57337 -410.57337 6.7042689e-06 1.2872047e-05 5.3581073e-07 6.7049486e-06 -410.57337 0 Loop time of 0.310162 on 1 procs for 400 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 = -410.573229253 -410.573366901 -410.573366901 Force two-norm initial, final = 0.428773 1.55828e-08 Force max component initial, final = 0.304979 1.10094e-08 Final line search alpha, max atom move = 1 1.10094e-08 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26711 | 0.26711 | 0.26711 | 0.0 | 86.12 Neigh | 0.0033431 | 0.0033431 | 0.0033431 | 0.0 | 1.08 Comm | 0.0094109 | 0.0094109 | 0.0094109 | 0.0 | 3.03 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.02 Modify | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.11 Other | | 0.02987 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 885474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885474 -410.5589 -410.5589 36.387322 -385.57825 365.00226 129.73796 -410.5589 0 885500 -410.55911 -410.55911 3.1209663 14.206354 -0.15504657 -4.6884084 -410.55911 0 885600 -410.55912 -410.55912 -1.5691455 -0.5048198 -6.5438347 2.341218 -410.55912 0 885700 -410.55912 -410.55912 0.014360219 -0.8346324 1.1067634 -0.22905038 -410.55912 0 885800 -410.55912 -410.55912 -0.42013474 -0.80694408 -0.74232402 0.28886386 -410.55912 0 885900 -410.55912 -410.55912 0.02485723 0.026170987 0.028956686 0.019444016 -410.55912 0 886000 -410.55912 -410.55912 -8.4927175e-05 0.00050128711 -0.00049022764 -0.00026584099 -410.55912 0 886100 -410.55912 -410.55912 7.2671177e-07 -6.498865e-06 1.2233412e-05 -3.554412e-06 -410.55912 0 886200 -410.55912 -410.55912 -7.2913064e-08 -3.7778144e-08 -1.0149741e-07 -7.9463634e-08 -410.55912 0 886300 -410.55912 -410.55912 -9.030166e-10 -4.7888365e-10 -6.0161524e-10 -1.6285509e-09 -410.55912 0 886400 -410.55912 -410.55912 5.8914908e-09 6.3260894e-09 5.9811766e-09 5.3672063e-09 -410.55912 0 886456 -410.55912 -410.55912 1.2712452e-10 2.5265552e-09 8.8873281e-10 -3.0339144e-09 -410.55912 0 Loop time of 0.878778 on 1 procs for 982 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.558898791 -410.559117985 -410.559117985 Force two-norm initial, final = 0.469633 3.88088e-12 Force max component initial, final = 0.329687 2.59403e-12 Final line search alpha, max atom move = 1 2.59403e-12 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7639 | 0.7639 | 0.7639 | 0.0 | 86.93 Neigh | 0.021172 | 0.021172 | 0.021172 | 0.0 | 2.41 Comm | 0.023354 | 0.023354 | 0.023354 | 0.0 | 2.66 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.10 Other | | 0.06932 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 886456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886456 -410.52873 -410.52873 71.794648 -395.71991 352.63583 258.46803 -410.52873 0 886500 -410.52925 -410.52925 -3.4950074 -4.3442752 -6.1485994 0.0078525384 -410.52925 0 886600 -410.52927 -410.52927 0.073539185 0.13037975 -0.10170734 0.19194515 -410.52927 0 886700 -410.52927 -410.52927 -0.0035478475 -0.0087787457 -0.011810255 0.0099454587 -410.52927 0 886800 -410.52927 -410.52927 -0.00011476567 -4.8365721e-05 -2.6802877e-05 -0.0002691284 -410.52927 0 886894 -410.52927 -410.52927 1.8220003e-08 1.2905537e-08 1.9426375e-08 2.2328099e-08 -410.52927 0 Loop time of 0.583022 on 1 procs for 438 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 = -410.52873197 -410.52926975 -410.52926975 Force two-norm initial, final = 0.512255 2.88168e-11 Force max component initial, final = 0.338367 1.90905e-11 Final line search alpha, max atom move = 1 1.90905e-11 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50527 | 0.50527 | 0.50527 | 0.0 | 86.66 Neigh | 0.010965 | 0.010965 | 0.010965 | 0.0 | 1.88 Comm | 0.022897 | 0.022897 | 0.022897 | 0.0 | 3.93 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.01 Modify | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.07 Other | | 0.04342 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 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 : 886894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886894 -410.48978 -410.48978 96.245081 -366.51749 321.97557 333.27716 -410.48978 0 886900 -410.4904 -410.4904 56.285702 -21.71511 135.12869 55.44353 -410.4904 0 887000 -410.49057 -410.49057 3.0062838 5.9100197 -0.44802975 3.5568614 -410.49057 0 887100 -410.49057 -410.49057 2.2995662 0.043455752 2.1498345 4.7054084 -410.49057 0 887200 -410.49057 -410.49057 0.93409393 0.20655812 2.0625878 0.53313583 -410.49057 0 887300 -410.49057 -410.49057 0.42459773 1.429816 -0.085862915 -0.0701599 -410.49057 0 887400 -410.49057 -410.49057 0.24387621 0.70808273 0.16398252 -0.14043664 -410.49057 0 887500 -410.49057 -410.49057 0.094744675 0.26103171 0.10849046 -0.085288152 -410.49057 0 887600 -410.49057 -410.49057 0.24331775 0.25185286 0.22311804 0.25498235 -410.49057 0 887700 -410.49057 -410.49057 0.0015976101 -0.0020900248 0.010591018 -0.0037081631 -410.49057 0 887800 -410.49057 -410.49057 9.1435742e-07 1.1232376e-06 -3.0073215e-06 4.6271561e-06 -410.49057 0 887900 -410.49057 -410.49057 -1.2120855e-08 -5.9981409e-08 5.0617342e-08 -2.6998496e-08 -410.49057 0 887937 -410.49057 -410.49057 -9.9935342e-09 -7.7371909e-09 -2.337271e-08 1.1292981e-09 -410.49057 0 Loop time of 1.35422 on 1 procs for 1043 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.489783529 -410.490572074 -410.490572074 Force two-norm initial, final = 0.518139 3.8336e-11 Force max component initial, final = 0.313413 1.99834e-11 Final line search alpha, max atom move = 1 1.99834e-11 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1376 | 1.1376 | 1.1376 | 0.0 | 84.00 Neigh | 0.057172 | 0.057172 | 0.057172 | 0.0 | 4.22 Comm | 0.049056 | 0.049056 | 0.049056 | 0.0 | 3.62 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.02 Modify | 0.00098491 | 0.00098491 | 0.00098491 | 0.0 | 0.07 Other | | 0.1092 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 887937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887937 -410.44844 -410.44844 121.9527 -280.61729 278.37663 368.09877 -410.44844 0 888000 -410.44929 -410.44929 1.9995891 3.7189441 -9.4539226 11.733746 -410.44929 0 888100 -410.4493 -410.4493 -0.65198292 -1.1042084 0.51942996 -1.3711703 -410.4493 0 888200 -410.4493 -410.4493 -0.35010638 -0.7544616 -1.1545044 0.85864683 -410.4493 0 888300 -410.4493 -410.4493 -0.10424522 -0.033815605 -0.16366489 -0.11525517 -410.4493 0 888400 -410.4493 -410.4493 -9.0163458e-05 -0.0010145745 0.00029386008 0.00045022403 -410.4493 0 888419 -410.4493 -410.4493 -3.7925723e-05 4.1898348e-05 -0.00013629261 -1.9382907e-05 -410.4493 0 Loop time of 0.450613 on 1 procs for 482 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.448437379 -410.449302804 -410.449302804 Force two-norm initial, final = 0.477869 1.55421e-07 Force max component initial, final = 0.314787 1.16546e-07 Final line search alpha, max atom move = 1 1.16546e-07 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38775 | 0.38775 | 0.38775 | 0.0 | 86.05 Neigh | 0.012759 | 0.012759 | 0.012759 | 0.0 | 2.83 Comm | 0.012652 | 0.012652 | 0.012652 | 0.0 | 2.81 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.10 Other | | 0.03692 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3618 ave 3618 max 3618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 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 : 888419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888419 -410.40975 -410.40975 151.33409 -143.17301 227.14575 370.02954 -410.40975 0 888500 -410.41052 -410.41052 -1.0281512 -1.4870306 -1.6062759 0.0088530038 -410.41052 0 888600 -410.41053 -410.41053 0.063644664 0.51573412 -0.1232315 -0.20156863 -410.41053 0 888700 -410.41053 -410.41053 0.063199233 0.043367617 0.16927395 -0.023043869 -410.41053 0 888800 -410.41053 -410.41053 0.0071653323 0.0010003222 0.010002959 0.010492716 -410.41053 0 888900 -410.41053 -410.41053 -0.00064982092 -0.0006695593 -0.00061854606 -0.0006613574 -410.41053 0 889000 -410.41053 -410.41053 -7.2191515e-10 -1.6458583e-08 2.6769271e-08 -1.2476434e-08 -410.41053 0 889054 -410.41053 -410.41053 -1.8871405e-09 -7.5149197e-09 8.2194431e-09 -6.3659449e-09 -410.41053 0 Loop time of 0.616747 on 1 procs for 635 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.409748341 -410.410531032 -410.410531032 Force two-norm initial, final = 0.408 1.34239e-11 Force max component initial, final = 0.316466 7.02987e-12 Final line search alpha, max atom move = 1 7.02987e-12 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49736 | 0.49736 | 0.49736 | 0.0 | 80.64 Neigh | 0.056441 | 0.056441 | 0.056441 | 0.0 | 9.15 Comm | 0.015926 | 0.015926 | 0.015926 | 0.0 | 2.58 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 0.09 Other | | 0.0463 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 889054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889054 -410.37745 -410.37745 168.2193 -2.5121182 170.36704 336.80298 -410.37745 0 889100 -410.37801 -410.37801 6.3269372 1.992684 7.5075344 9.4805932 -410.37801 0 889200 -410.37803 -410.37803 3.2561227 1.2947261 5.1532223 3.3204196 -410.37803 0 889300 -410.37803 -410.37803 0.60352963 0.57519009 0.81255242 0.42284638 -410.37803 0 889400 -410.37803 -410.37803 -0.099708088 0.023670072 -0.16400623 -0.1587881 -410.37803 0 889500 -410.37803 -410.37803 0.019965079 0.019441951 0.016109895 0.024343392 -410.37803 0 889600 -410.37803 -410.37803 -4.5575802e-06 5.4621934e-05 -0.00010008075 3.1786074e-05 -410.37803 0 889700 -410.37803 -410.37803 -3.6492254e-08 7.000383e-08 -7.9831985e-08 -9.9648606e-08 -410.37803 0 889800 -410.37803 -410.37803 -1.1139191e-07 -1.3289848e-07 -1.3594149e-07 -6.5335754e-08 -410.37803 0 889853 -410.37803 -410.37803 -1.3304817e-08 -4.4025736e-08 -7.4927207e-09 1.1604005e-08 -410.37803 0 Loop time of 1.11072 on 1 procs for 799 steps with 116 atoms 58.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.377450117 -410.378032375 -410.378032375 Force two-norm initial, final = 0.337648 4.1111e-11 Force max component initial, final = 0.288082 3.76629e-11 Final line search alpha, max atom move = 1 3.76629e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95377 | 0.95377 | 0.95377 | 0.0 | 85.87 Neigh | 0.019767 | 0.019767 | 0.019767 | 0.0 | 1.78 Comm | 0.02061 | 0.02061 | 0.02061 | 0.0 | 1.86 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.0008111 | 0.0008111 | 0.0008111 | 0.0 | 0.07 Other | | 0.1156 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 889853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889853 -410.35439 -410.35439 149.05366 77.45003 107.18499 262.52597 -410.35439 0 889900 -410.35469 -410.35469 0.96873936 6.105858 -6.5825814 3.3829415 -410.35469 0 890000 -410.3547 -410.3547 -0.10247473 0.29620981 -0.6519464 0.048312397 -410.3547 0 890100 -410.35471 -410.35471 -0.024767568 -0.039431352 -0.007505683 -0.02736567 -410.35471 0 890200 -410.35471 -410.35471 0.00074717884 0.0095826375 0.028121695 -0.035462796 -410.35471 0 890300 -410.35471 -410.35471 5.9829416e-06 1.1784774e-05 4.6273199e-06 1.536731e-06 -410.35471 0 890375 -410.35471 -410.35471 2.7596561e-09 5.848498e-09 2.6049269e-09 -1.7445662e-10 -410.35471 0 Loop time of 0.449591 on 1 procs for 522 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 = -410.354390269 -410.35470507 -410.35470507 Force two-norm initial, final = 0.261012 2.63799e-11 Force max component initial, final = 0.224578 6.22395e-12 Final line search alpha, max atom move = 1 6.22395e-12 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37509 | 0.37509 | 0.37509 | 0.0 | 83.43 Neigh | 0.016917 | 0.016917 | 0.016917 | 0.0 | 3.76 Comm | 0.014019 | 0.014019 | 0.014019 | 0.0 | 3.12 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00050569 | 0.00050569 | 0.00050569 | 0.0 | 0.11 Other | | 0.04296 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 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 : 890375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890375 -410.34267 -410.34267 84.389154 66.545135 36.958273 149.66405 -410.34267 0 890400 -410.34274 -410.34274 -9.4559955 -9.5584759 -0.85516669 -17.954344 -410.34274 0 890500 -410.34275 -410.34275 -0.067037116 0.097173387 0.24854669 -0.54683142 -410.34275 0 890537 -410.34275 -410.34275 0.060876285 0.021317586 0.094439166 0.066872102 -410.34275 0 Loop time of 0.186482 on 1 procs for 162 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 = -410.342666581 -410.342748217 -410.342748217 Force two-norm initial, final = 0.147239 0.000133996 Force max component initial, final = 0.128044 8.08045e-05 Final line search alpha, max atom move = 1 8.08045e-05 Iterations, force evaluations = 162 324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13543 | 0.13543 | 0.13543 | 0.0 | 72.62 Neigh | 0.0073802 | 0.0073802 | 0.0073802 | 0.0 | 3.96 Comm | 0.029572 | 0.029572 | 0.029572 | 0.0 | 15.86 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.02 Modify | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.09 Other | | 0.01389 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 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 : 890537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890537 -410.34295 -410.34295 -7.0743893 1.484623 -36.423616 13.715825 -410.34295 0 890600 -410.34297 -410.34297 2.2050932 0.77907292 3.4417339 2.3944727 -410.34297 0 890700 -410.34297 -410.34297 1.3392496 1.2134889 0.77808175 2.026178 -410.34297 0 890800 -410.34297 -410.34297 -0.59434063 -0.24763072 -0.85392361 -0.68146756 -410.34297 0 890900 -410.34297 -410.34297 -0.010332275 -0.22391241 0.16408838 0.028827209 -410.34297 0 891000 -410.34297 -410.34297 -0.00018757489 -0.00023440656 -0.00015629316 -0.00017202493 -410.34297 0 891019 -410.34297 -410.34297 2.7365004e-05 8.8032812e-05 3.3107079e-05 -3.9044879e-05 -410.34297 0 Loop time of 0.787848 on 1 procs for 482 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.342948451 -410.342965692 -410.342965692 Force two-norm initial, final = 0.0386466 9.72595e-08 Force max component initial, final = 0.0311641 7.53202e-08 Final line search alpha, max atom move = 1 7.53202e-08 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62019 | 0.62019 | 0.62019 | 0.0 | 78.72 Neigh | 0.0021448 | 0.0021448 | 0.0021448 | 0.0 | 0.27 Comm | 0.028359 | 0.028359 | 0.028359 | 0.0 | 3.60 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.06 Other | | 0.1365 | | | 17.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 891019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891019 -410.3541 -410.3541 -91.161405 -40.145457 -106.35412 -126.98463 -410.3541 0 891100 -410.35426 -410.35426 1.1564803 8.0374227 0.94852773 -5.5165096 -410.35426 0 891200 -410.35426 -410.35426 -0.52967573 -0.12486731 -0.84115725 -0.62300261 -410.35426 0 891300 -410.35426 -410.35426 -0.49992824 -0.97627143 -0.45150848 -0.072004796 -410.35426 0 891400 -410.35426 -410.35426 0.008233139 -0.092080612 0.017026021 0.099754008 -410.35426 0 891500 -410.35426 -410.35426 0.033355511 0.021335114 0.060173725 0.018557694 -410.35426 0 891503 -410.35426 -410.35426 0.060825415 0.064573554 0.052092381 0.06581031 -410.35426 0 Loop time of 0.81159 on 1 procs for 484 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 = -410.354096514 -410.354262707 -410.354262707 Force two-norm initial, final = 0.156447 9.07244e-05 Force max component initial, final = 0.108647 5.63053e-05 Final line search alpha, max atom move = 1 5.63053e-05 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68918 | 0.68918 | 0.68918 | 0.0 | 84.92 Neigh | 0.026755 | 0.026755 | 0.026755 | 0.0 | 3.30 Comm | 0.012646 | 0.012646 | 0.012646 | 0.0 | 1.56 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.06 Other | | 0.08245 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3605 ave 3605 max 3605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 891503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891503 -410.37412 -410.37412 -145.08773 -6.2848314 -168.87757 -260.10079 -410.37412 0 891600 -410.37458 -410.37458 -2.4609254 -1.6134771 -2.4398303 -3.3294688 -410.37458 0 891700 -410.37458 -410.37458 0.33887135 0.88761239 -0.7159785 0.84498015 -410.37458 0 891800 -410.37458 -410.37458 -0.12503732 -0.10406803 -0.14776465 -0.12327928 -410.37458 0 891900 -410.37458 -410.37458 8.4728951e-07 1.6117199e-06 5.3603638e-06 -4.4302151e-06 -410.37458 0 892000 -410.37458 -410.37458 -2.9539151e-08 -3.4613629e-08 -2.3277119e-08 -3.0726706e-08 -410.37458 0 892023 -410.37458 -410.37458 1.9071042e-09 1.9129905e-09 1.0619208e-09 2.7464014e-09 -410.37458 0 Loop time of 0.473342 on 1 procs for 520 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 = -410.374122365 -410.374584758 -410.374584758 Force two-norm initial, final = 0.279728 4.3327e-12 Force max component initial, final = 0.222525 2.34963e-12 Final line search alpha, max atom move = 1 2.34963e-12 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37773 | 0.37773 | 0.37773 | 0.0 | 79.80 Neigh | 0.043461 | 0.043461 | 0.043461 | 0.0 | 9.18 Comm | 0.013088 | 0.013088 | 0.013088 | 0.0 | 2.76 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.10 Other | | 0.0385 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 892023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892023 -410.40114 -410.40114 -172.24961 86.475314 -225.8175 -377.40665 -410.40114 0 892100 -410.40194 -410.40194 -3.2524837 -4.7316979 -4.4395082 -0.5862449 -410.40194 0 892200 -410.40196 -410.40196 -0.36857873 -0.41668444 2.0699428 -2.7589946 -410.40196 0 892300 -410.40196 -410.40196 -0.43437842 -0.31964096 -1.2277595 0.24426517 -410.40196 0 892400 -410.40196 -410.40196 0.098512447 0.26117527 -0.021562449 0.055924519 -410.40196 0 892500 -410.40196 -410.40196 0.001733414 -0.0048116658 0.0034903252 0.0065215825 -410.40196 0 892600 -410.40196 -410.40196 -4.9477083e-05 -3.859555e-05 -5.9826548e-05 -5.0009151e-05 -410.40196 0 892700 -410.40196 -410.40196 -3.8954581e-07 1.5814707e-07 1.2473859e-06 -2.5741704e-06 -410.40196 0 892800 -410.40196 -410.40196 -1.073536e-08 -6.4489465e-09 -3.1722365e-08 5.9652321e-09 -410.40196 0 892840 -410.40196 -410.40196 8.2293548e-09 1.4475095e-08 -2.0046347e-09 1.2217604e-08 -410.40196 0 Loop time of 0.815808 on 1 procs for 817 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 = -410.401138269 -410.401956138 -410.401956138 Force two-norm initial, final = 0.399212 1.77995e-11 Force max component initial, final = 0.322847 1.23795e-11 Final line search alpha, max atom move = 1 1.23795e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69356 | 0.69356 | 0.69356 | 0.0 | 85.01 Neigh | 0.023465 | 0.023465 | 0.023465 | 0.0 | 2.88 Comm | 0.020467 | 0.020467 | 0.020467 | 0.0 | 2.51 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.09 Other | | 0.07739 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 892840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892840 -410.43299 -410.43299 -181.84477 190.95074 -278.58069 -457.90436 -410.43299 0 892900 -410.43404 -410.43404 36.061931 18.168748 56.521052 33.495993 -410.43404 0 893000 -410.43409 -410.43409 -10.739878 -8.3022127 -11.93669 -11.980731 -410.43409 0 893100 -410.43409 -410.43409 0.39499458 -1.6151739 0.4557761 2.3443816 -410.43409 0 893200 -410.43409 -410.43409 2.0939512 2.853132 1.6978692 1.7308523 -410.43409 0 893289 -410.43409 -410.43409 0.012559035 0.0080487652 0.036701568 -0.0070732292 -410.43409 0 Loop time of 0.602482 on 1 procs for 449 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.432987233 -410.434094541 -410.434094541 Force two-norm initial, final = 0.502062 6.44574e-05 Force max component initial, final = 0.391652 3.139e-05 Final line search alpha, max atom move = 1 3.139e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47004 | 0.47004 | 0.47004 | 0.0 | 78.02 Neigh | 0.072395 | 0.072395 | 0.072395 | 0.0 | 12.02 Comm | 0.013392 | 0.013392 | 0.013392 | 0.0 | 2.22 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.07 Other | | 0.04615 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 Neighbor list builds = 104 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 : 893289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893289 -410.46605 -410.46605 -173.80886 273.95122 -325.20475 -470.17304 -410.46605 0 893300 -410.46697 -410.46697 68.759089 63.817321 90.005771 52.454177 -410.46697 0 893400 -410.46719 -410.46719 28.054735 38.551039 13.901156 31.712009 -410.46719 0 893500 -410.46719 -410.46719 -0.13547043 0.3819082 -0.23118869 -0.5571308 -410.46719 0 893600 -410.46719 -410.46719 -0.032271072 -0.03758064 -0.061861704 0.0026291267 -410.46719 0 893700 -410.46719 -410.46719 9.5978192e-06 5.2861375e-06 1.2631865e-05 1.0875455e-05 -410.46719 0 893800 -410.46719 -410.46719 2.246609e-07 1.8632085e-07 2.9658406e-07 1.9107779e-07 -410.46719 0 893889 -410.46719 -410.46719 5.5484277e-09 9.8626576e-09 6.5926906e-09 1.8993507e-10 -410.46719 0 Loop time of 0.629239 on 1 procs for 600 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 = -410.466045484 -410.467189828 -410.467189828 Force two-norm initial, final = 0.555582 1.10076e-11 Force max component initial, final = 0.402084 8.43079e-12 Final line search alpha, max atom move = 1 8.43079e-12 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50987 | 0.50987 | 0.50987 | 0.0 | 81.03 Neigh | 0.016529 | 0.016529 | 0.016529 | 0.0 | 2.63 Comm | 0.030409 | 0.030409 | 0.030409 | 0.0 | 4.83 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 0.09 Other | | 0.07174 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 893889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893889 -410.49438 -410.49438 -139.23708 331.30334 -360.36191 -388.65268 -410.49438 0 893900 -410.49506 -410.49506 54.744388 14.41671 78.882511 70.933942 -410.49506 0 894000 -410.4952 -410.4952 -4.4121097 -4.9749638 -15.646883 7.3855176 -410.4952 0 894100 -410.49521 -410.49521 -0.65471555 -0.72301671 -0.40067588 -0.84045407 -410.49521 0 894200 -410.49521 -410.49521 -0.95224872 -1.3185184 -0.21374342 -1.3244843 -410.49521 0 894300 -410.49521 -410.49521 0.00010118119 -0.0014930861 2.2943455e-05 0.0017736863 -410.49521 0 894400 -410.49521 -410.49521 -0.00038040113 -8.3477959e-05 -0.00010084122 -0.00095688421 -410.49521 0 894500 -410.49521 -410.49521 1.8050886e-08 -2.5803561e-07 2.5800432e-07 5.4183946e-08 -410.49521 0 894524 -410.49521 -410.49521 -5.4360335e-08 -3.2810485e-08 -2.4425531e-08 -1.0584499e-07 -410.49521 0 Loop time of 0.614888 on 1 procs for 635 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 = -410.494382552 -410.495210511 -410.495210511 Force two-norm initial, final = 0.543755 1.99668e-10 Force max component initial, final = 0.332319 9.05122e-11 Final line search alpha, max atom move = 1 9.05122e-11 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47498 | 0.47498 | 0.47498 | 0.0 | 77.25 Neigh | 0.036421 | 0.036421 | 0.036421 | 0.0 | 5.92 Comm | 0.029083 | 0.029083 | 0.029083 | 0.0 | 4.73 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 0.09 Other | | 0.07372 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 894524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894524 -410.51027 -410.51027 -71.529742 368.8215 -377.68549 -205.72524 -410.51027 0 894600 -410.5106 -410.5106 -5.8102459 5.1371806 -7.6740961 -14.893822 -410.5106 0 894700 -410.5106 -410.5106 2.4846528 -0.068123137 2.9260639 4.5960177 -410.5106 0 894800 -410.5106 -410.5106 1.1347099 -1.3081482 2.0876357 2.6246422 -410.5106 0 894900 -410.5106 -410.5106 -0.62417602 -0.64717393 -0.74933627 -0.47601786 -410.5106 0 895000 -410.5106 -410.5106 -0.24730439 -0.38982919 -0.10714205 -0.24494193 -410.5106 0 895100 -410.5106 -410.5106 -0.16101371 -0.08893303 -0.17527302 -0.21883506 -410.5106 0 895120 -410.5106 -410.5106 -0.040345872 -0.077119417 -0.0078496766 -0.036068522 -410.5106 0 Loop time of 0.55904 on 1 procs for 596 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 = -410.510268342 -410.51060299 -410.51060299 Force two-norm initial, final = 0.487649 0.000133631 Force max component initial, final = 0.322903 6.59067e-05 Final line search alpha, max atom move = 1 6.59067e-05 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43025 | 0.43025 | 0.43025 | 0.0 | 76.96 Neigh | 0.01383 | 0.01383 | 0.01383 | 0.0 | 2.47 Comm | 0.026904 | 0.026904 | 0.026904 | 0.0 | 4.81 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.10 Other | | 0.08737 | | | 15.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 32 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 895120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895120 -410.50592 -410.50592 24.452876 378.66792 -372.63722 67.327929 -410.50592 0 895200 -410.50608 -410.50608 0.82889068 2.0824165 2.1324974 -1.7282419 -410.50608 0 895300 -410.50608 -410.50608 0.87326954 3.42659 -0.21683566 -0.5899457 -410.50608 0 895400 -410.50608 -410.50608 0.14282888 -0.942477 1.3658936 0.0050700851 -410.50608 0 895500 -410.50608 -410.50608 0.0081393952 -0.081178058 0.038727537 0.066868707 -410.50608 0 895600 -410.50608 -410.50608 0.0012502723 0.024724966 -0.00057273247 -0.020401417 -410.50608 0 895700 -410.50608 -410.50608 0.00084050828 0.00036973718 0.001339444 0.00081234362 -410.50608 0 895800 -410.50608 -410.50608 5.9161311e-07 4.6215453e-06 -5.3448798e-06 2.4981738e-06 -410.50608 0 895900 -410.50608 -410.50608 5.1987601e-08 -3.4728347e-08 1.0676484e-07 8.3926307e-08 -410.50608 0 895930 -410.50608 -410.50608 9.0177585e-09 3.6153089e-09 1.8656703e-09 2.1572296e-08 -410.50608 0 Loop time of 0.720377 on 1 procs for 810 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 = -410.50591594 -410.506081413 -410.506081413 Force two-norm initial, final = 0.458759 2.04119e-11 Force max component initial, final = 0.323724 1.84419e-11 Final line search alpha, max atom move = 1 1.84419e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61785 | 0.61785 | 0.61785 | 0.0 | 85.77 Neigh | 0.010544 | 0.010544 | 0.010544 | 0.0 | 1.46 Comm | 0.018418 | 0.018418 | 0.018418 | 0.0 | 2.56 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.10 Other | | 0.07267 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 895930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895930 -410.47601 -410.47601 137.92839 355.36293 -343.63919 402.06144 -410.47601 0 896000 -410.47689 -410.47689 -1.2473497 -1.5151976 -1.0375971 -1.1892544 -410.47689 0 896100 -410.47691 -410.47691 -0.10359664 0.11501253 -0.031218108 -0.39458433 -410.47691 0 896200 -410.47691 -410.47691 -0.1081389 -0.12697073 -0.20451322 0.007067264 -410.47691 0 896300 -410.47691 -410.47691 -0.019531063 -0.018462832 -0.018566852 -0.021563506 -410.47691 0 896351 -410.47691 -410.47691 -0.0006995736 -0.00076601111 -0.00051999519 -0.0008127145 -410.47691 0 Loop time of 0.440534 on 1 procs for 421 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 = -410.476008063 -410.476910097 -410.476910097 Force two-norm initial, final = 0.555618 1.20103e-06 Force max component initial, final = 0.343729 6.9473e-07 Final line search alpha, max atom move = 1 6.9473e-07 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36054 | 0.36054 | 0.36054 | 0.0 | 81.84 Neigh | 0.020481 | 0.020481 | 0.020481 | 0.0 | 4.65 Comm | 0.011159 | 0.011159 | 0.011159 | 0.0 | 2.53 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.08 Other | | 0.04792 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3596 ave 3596 max 3596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 896351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896351 -410.41992 -410.41992 250.49247 298.59576 -294.21434 747.09601 -410.41992 0 896400 -410.42256 -410.42256 -30.273525 -27.611861 -25.112532 -38.096181 -410.42256 0 896500 -410.42265 -410.42265 0.74866599 0.43013689 1.1441358 0.67172532 -410.42265 0 896600 -410.42265 -410.42265 1.5757286 0.91429368 2.8025229 1.0103692 -410.42265 0 896700 -410.42265 -410.42265 0.13607863 0.33745095 -0.01820256 0.088987481 -410.42265 0 896800 -410.42265 -410.42265 0.022791218 0.012184538 0.040469096 0.015720018 -410.42265 0 896900 -410.42265 -410.42265 -3.6445138e-05 0.00012818321 -9.2781015e-06 -0.00022824053 -410.42265 0 897000 -410.42265 -410.42265 1.2140248e-08 -6.7166538e-08 -4.1617983e-08 1.4520527e-07 -410.42265 0 897043 -410.42265 -410.42265 1.7640269e-08 1.0691405e-08 2.6599277e-08 1.5630125e-08 -410.42265 0 Loop time of 0.694043 on 1 procs for 692 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 = -410.419919604 -410.422650236 -410.422650236 Force two-norm initial, final = 0.759759 7.70798e-11 Force max component initial, final = 0.638778 2.32078e-11 Final line search alpha, max atom move = 1 2.32078e-11 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59142 | 0.59142 | 0.59142 | 0.0 | 85.21 Neigh | 0.028717 | 0.028717 | 0.028717 | 0.0 | 4.14 Comm | 0.018589 | 0.018589 | 0.018589 | 0.0 | 2.68 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.02 Modify | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.09 Other | | 0.05451 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 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 : 897043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897043 -410.34195 -410.34195 338.25344 213.07023 -232.77833 1034.4684 -410.34195 0 897100 -410.34691 -410.34691 1.093547 -5.5623179 25.681807 -16.838848 -410.34691 0 897200 -410.34701 -410.34701 -1.6442595 -0.61196756 -3.7829891 -0.53782175 -410.34701 0 897300 -410.34702 -410.34702 0.24286101 0.30089097 0.28953609 0.13815597 -410.34702 0 897400 -410.34702 -410.34702 0.42502358 0.094857994 0.51654164 0.66367111 -410.34702 0 897500 -410.34702 -410.34702 0.059640143 0.043810547 -0.033474711 0.16858459 -410.34702 0 897534 -410.34702 -410.34702 0.0052626699 0.0067882716 0.033125754 -0.024126016 -410.34702 0 Loop time of 0.647138 on 1 procs for 491 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 = -410.341953325 -410.347015726 -410.347015726 Force two-norm initial, final = 0.967618 5.58269e-05 Force max component initial, final = 0.884668 2.83426e-05 Final line search alpha, max atom move = 1 2.83426e-05 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55042 | 0.55042 | 0.55042 | 0.0 | 85.05 Neigh | 0.028983 | 0.028983 | 0.028983 | 0.0 | 4.48 Comm | 0.013861 | 0.013861 | 0.013861 | 0.0 | 2.14 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.07 Other | | 0.05333 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 897534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897534 -410.24888 -410.24888 386.2741 110.39253 -168.07077 1216.5006 -410.24888 0 897600 -410.25574 -410.25574 -4.8190316 34.540434 -21.442317 -27.555211 -410.25574 0 897700 -410.25584 -410.25584 -1.6465302 -2.4450939 -3.9118285 1.4173318 -410.25584 0 897800 -410.25584 -410.25584 -0.40412406 -0.82826547 -0.077740034 -0.30636666 -410.25584 0 897900 -410.25584 -410.25584 -0.0023505169 -0.0035256748 -0.0022984652 -0.0012274107 -410.25584 0 898000 -410.25584 -410.25584 -2.5142061e-05 -2.8152277e-05 -2.5673926e-05 -2.1599979e-05 -410.25584 0 898100 -410.25584 -410.25584 -5.2588052e-07 -4.8477209e-07 -5.6045117e-07 -5.3241831e-07 -410.25584 0 898177 -410.25584 -410.25584 -5.2116302e-08 -2.343961e-08 -1.462774e-07 1.3368107e-08 -410.25584 0 Loop time of 0.899583 on 1 procs for 643 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 = -410.248881456 -410.255837878 -410.255837878 Force two-norm initial, final = 1.10952 1.27926e-10 Force max component initial, final = 1.04063 1.25183e-10 Final line search alpha, max atom move = 1 1.25183e-10 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72828 | 0.72828 | 0.72828 | 0.0 | 80.96 Neigh | 0.039263 | 0.039263 | 0.039263 | 0.0 | 4.36 Comm | 0.04416 | 0.04416 | 0.04416 | 0.0 | 4.91 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00070167 | 0.00070167 | 0.00070167 | 0.0 | 0.08 Other | | 0.08706 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 898177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898177 -410.14723 -410.14723 405.96827 14.943673 -105.37918 1308.3403 -410.14723 0 898200 -410.15459 -410.15459 29.543795 249.01955 -137.039 -23.349163 -410.15459 0 898300 -410.15525 -410.15525 -1.5849246 7.1597346 -3.6710735 -8.2434349 -410.15525 0 898400 -410.15526 -410.15526 -0.64351751 -1.5278883 -1.5969901 1.1943259 -410.15526 0 898500 -410.15526 -410.15526 -0.37839831 -1.1903559 -0.93221987 0.98738082 -410.15526 0 898600 -410.15526 -410.15526 -0.29740006 -0.62983173 -0.24956235 -0.012806094 -410.15526 0 898700 -410.15526 -410.15526 -0.22968424 -0.41063398 -0.17400849 -0.10441024 -410.15526 0 898800 -410.15526 -410.15526 -0.18771656 -0.52385407 0.28758239 -0.326878 -410.15526 0 898900 -410.15526 -410.15526 -0.012476962 0.18708116 -0.26000476 0.035492714 -410.15526 0 899000 -410.15526 -410.15526 -0.002970569 -0.0088771733 -0.0032769826 0.0032424489 -410.15526 0 899100 -410.15526 -410.15526 -5.018813e-05 -5.4259853e-05 -4.4000363e-05 -5.2304175e-05 -410.15526 0 899164 -410.15526 -410.15526 1.353415e-06 2.8196147e-07 8.2307313e-07 2.9552103e-06 -410.15526 0 Loop time of 1.15352 on 1 procs for 987 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.147226276 -410.155260626 -410.155260626 Force two-norm initial, final = 1.18566 2.64085e-09 Force max component initial, final = 1.11954 2.52812e-09 Final line search alpha, max atom move = 1 2.52812e-09 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9766 | 0.9766 | 0.9766 | 0.0 | 84.66 Neigh | 0.035127 | 0.035127 | 0.035127 | 0.0 | 3.05 Comm | 0.043283 | 0.043283 | 0.043283 | 0.0 | 3.75 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.02 Modify | 0.0011511 | 0.0011511 | 0.0011511 | 0.0 | 0.10 Other | | 0.09711 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 899164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899164 -410.04299 -410.04299 423.29502 -44.084055 -45.5614 1359.5305 -410.04299 0 899200 -410.05107 -410.05107 33.50156 44.244519 22.807343 33.452818 -410.05107 0 899300 -410.05147 -410.05147 -2.2847319 -21.643674 14.12903 0.6604484 -410.05147 0 899400 -410.05148 -410.05148 1.0817878 0.38051184 2.5723685 0.29248316 -410.05148 0 899500 -410.05148 -410.05148 0.72185955 -0.14822429 0.76671386 1.5470891 -410.05148 0 899600 -410.05148 -410.05148 0.0003460407 -0.012983352 0.011908604 0.0021128695 -410.05148 0 899700 -410.05148 -410.05148 5.5572596e-08 4.5487402e-07 5.7392952e-07 -8.6208575e-07 -410.05148 0 899748 -410.05148 -410.05148 -7.4980686e-09 2.8123651e-09 -8.2364595e-09 -1.7070111e-08 -410.05148 0 Loop time of 0.704651 on 1 procs for 584 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 = -410.042985583 -410.05147896 -410.05147896 Force two-norm initial, final = 1.22991 2.5235e-11 Force max component initial, final = 1.16372 1.46083e-11 Final line search alpha, max atom move = 1 1.46083e-11 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59264 | 0.59264 | 0.59264 | 0.0 | 84.10 Neigh | 0.035563 | 0.035563 | 0.035563 | 0.0 | 5.05 Comm | 0.019052 | 0.019052 | 0.019052 | 0.0 | 2.70 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00068164 | 0.00068164 | 0.00068164 | 0.0 | 0.10 Other | | 0.05659 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 899748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899748 -409.94221 -409.94221 441.36771 -62.787503 5.6555199 1381.2351 -409.94221 0 899800 -409.95028 -409.95028 90.280952 28.584765 114.07303 128.18506 -409.95028 0 899900 -409.9506 -409.9506 1.1265518 1.4346883 0.76354143 1.1814257 -409.9506 0 900000 -409.9506 -409.9506 1.0450489 1.9550786 0.2251243 0.95494389 -409.9506 0 900100 -409.9506 -409.9506 0.11847913 1.6117074 -1.1909937 -0.065276291 -409.9506 0 900200 -409.9506 -409.9506 0.22683511 -0.022260614 0.34843039 0.35433556 -409.9506 0 900300 -409.9506 -409.9506 0.0085782839 0.1311387 -0.33891678 0.23351293 -409.9506 0 900400 -409.9506 -409.9506 0.21210686 0.29358322 0.14088156 0.20185579 -409.9506 0 900500 -409.9506 -409.9506 0.026913579 0.035645324 0.017906284 0.02718913 -409.9506 0 900600 -409.9506 -409.9506 0.00126722 0.0043586223 -0.0027513542 0.0021943917 -409.9506 0 900700 -409.9506 -409.9506 4.0976969e-06 1.859262e-05 -1.8674117e-05 1.2374587e-05 -409.9506 0 900800 -409.9506 -409.9506 4.8029569e-05 3.9991567e-05 5.1589811e-05 5.2507328e-05 -409.9506 0 900885 -409.9506 -409.9506 -1.4061497e-09 -4.1621182e-09 -7.5570885e-10 6.9937785e-10 -409.9506 0 Loop time of 1.71335 on 1 procs for 1137 steps with 116 atoms 57.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.942205011 -409.950598391 -409.950598391 Force two-norm initial, final = 1.24671 5.89674e-12 Force max component initial, final = 1.1827 3.56596e-12 Final line search alpha, max atom move = 1 3.56596e-12 Iterations, force evaluations = 1137 2274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.43 | 1.43 | 1.43 | 0.0 | 83.46 Neigh | 0.028465 | 0.028465 | 0.028465 | 0.0 | 1.66 Comm | 0.044295 | 0.044295 | 0.044295 | 0.0 | 2.59 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.0012684 | 0.0012684 | 0.0012684 | 0.0 | 0.07 Other | | 0.2091 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3605 ave 3605 max 3605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 900885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900885 -409.84989 -409.84989 435.92609 -71.532473 35.659145 1343.6516 -409.84989 0 900900 -409.85653 -409.85653 -28.612603 -102.17796 60.521175 -44.181023 -409.85653 0 901000 -409.85746 -409.85746 -10.67847 -11.338142 0.70469737 -21.401966 -409.85746 0 901100 -409.85748 -409.85748 1.310236 -0.027953577 1.6372352 2.3214265 -409.85748 0 901200 -409.85748 -409.85748 0.8863463 2.9062388 0.64171673 -0.88891661 -409.85748 0 901300 -409.85748 -409.85748 0.25033712 -0.34482727 0.78011251 0.31572612 -409.85748 0 901400 -409.85748 -409.85748 0.0036166286 0.0034577433 0.003074687 0.0043174556 -409.85748 0 901500 -409.85748 -409.85748 0.00043730069 0.00021746414 0.00060854553 0.0004858924 -409.85748 0 901600 -409.85748 -409.85748 3.8754953e-06 -1.5112382e-06 3.3963379e-06 9.7413862e-06 -409.85748 0 901696 -409.85748 -409.85748 5.3708428e-09 1.0944457e-08 2.2109726e-09 2.9570983e-09 -409.85748 0 Loop time of 1.36887 on 1 procs for 811 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.849887877 -409.857478812 -409.857478812 Force two-norm initial, final = 1.21043 1.99321e-11 Force max component initial, final = 1.15095 9.38008e-12 Final line search alpha, max atom move = 1 9.38008e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1131 | 1.1131 | 1.1131 | 0.0 | 81.31 Neigh | 0.092772 | 0.092772 | 0.092772 | 0.0 | 6.78 Comm | 0.046656 | 0.046656 | 0.046656 | 0.0 | 3.41 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00083017 | 0.00083017 | 0.00083017 | 0.0 | 0.06 Other | | 0.1154 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3605 ave 3605 max 3605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 Neighbor list builds = 92 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 901696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901696 -409.86529 -409.86529 -42.209487 -11.068441 21.478584 -137.0386 -409.86529 0 901700 -409.86532 -409.86532 -112.07278 -76.032068 -210.33706 -49.849217 -409.86532 0 901800 -409.86536 -409.86536 -0.095164151 -0.50882297 -0.59085246 0.81418298 -409.86536 0 901900 -409.86536 -409.86536 -0.0011065116 -0.0036670854 0.008632257 -0.0082847063 -409.86536 0 901946 -409.86536 -409.86536 -0.0003056487 0.00070869359 -0.01233607 0.01071043 -409.86536 0 Loop time of 0.371913 on 1 procs for 250 steps with 116 atoms 63.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.865291311 -409.86535531 -409.86535531 Force two-norm initial, final = 0.1228 1.47206e-05 Force max component initial, final = 0.117429 1.05702e-05 Final line search alpha, max atom move = 1 1.05702e-05 Iterations, force evaluations = 250 500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26629 | 0.26629 | 0.26629 | 0.0 | 71.60 Neigh | 0.0045702 | 0.0045702 | 0.0045702 | 0.0 | 1.23 Comm | 0.020108 | 0.020108 | 0.020108 | 0.0 | 5.41 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.08 Other | | 0.0806 | | | 21.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3605 ave 3605 max 3605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 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 : 901946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901946 -409.77603 -409.77603 378.35575 -113.49189 30.210909 1218.3482 -409.77603 0 902000 -409.78203 -409.78203 11.905737 13.261947 13.704533 8.7507314 -409.78203 0 902100 -409.78211 -409.78211 -0.01186177 0.16093621 -3.8990718 3.7025503 -409.78211 0 902200 -409.78211 -409.78211 0.023866276 0.10050715 -0.013742328 -0.015165997 -409.78211 0 902300 -409.78211 -409.78211 -0.010679276 -0.0047205376 -0.011627903 -0.015689386 -409.78211 0 902373 -409.78211 -409.78211 0.0010618476 0.0046031993 -0.0035705913 0.0021529347 -409.78211 0 Loop time of 0.463293 on 1 procs for 427 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 = -409.776027255 -409.782114076 -409.782114076 Force two-norm initial, final = 1.09895 5.36952e-06 Force max component initial, final = 1.04397 3.94634e-06 Final line search alpha, max atom move = 1 3.94634e-06 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38876 | 0.38876 | 0.38876 | 0.0 | 83.91 Neigh | 0.027104 | 0.027104 | 0.027104 | 0.0 | 5.85 Comm | 0.012502 | 0.012502 | 0.012502 | 0.0 | 2.70 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.10 Other | | 0.03441 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 902373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902373 -409.70494 -409.70494 311.19118 -143.92723 19.941654 1057.5591 -409.70494 0 902400 -409.70912 -409.70912 5.0552307 -22.783605 13.380247 24.56905 -409.70912 0 902500 -409.70948 -409.70948 6.54166 -0.41159513 7.2103116 12.826264 -409.70948 0 902600 -409.70948 -409.70948 2.5743143 1.8811143 1.558992 4.2828367 -409.70948 0 902700 -409.70948 -409.70948 -0.00047911538 -0.0024677151 -0.010034026 0.011064395 -409.70948 0 902800 -409.70948 -409.70948 2.3812897e-06 0.00010067566 -0.00013192575 3.8393956e-05 -409.70948 0 902900 -409.70948 -409.70948 -2.542516e-08 -1.9223433e-08 1.3366735e-07 -1.907194e-07 -409.70948 0 902976 -409.70948 -409.70948 1.6104648e-08 -2.5913996e-08 6.4490827e-08 9.7371138e-09 -409.70948 0 Loop time of 0.886095 on 1 procs for 603 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 = -409.704937423 -409.709484241 -409.709484241 Force two-norm initial, final = 0.957706 6.23735e-11 Force max component initial, final = 0.906493 5.5292e-11 Final line search alpha, max atom move = 1 5.5292e-11 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6737 | 0.6737 | 0.6737 | 0.0 | 76.03 Neigh | 0.098891 | 0.098891 | 0.098891 | 0.0 | 11.16 Comm | 0.018735 | 0.018735 | 0.018735 | 0.0 | 2.11 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00065827 | 0.00065827 | 0.00065827 | 0.0 | 0.07 Other | | 0.09396 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 902976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902976 -409.64432 -409.64432 250.76209 -141.64101 12.467841 881.45942 -409.64432 0 903000 -409.64722 -409.64722 -18.92462 127.34692 -113.10001 -71.020768 -409.64722 0 903100 -409.6475 -409.6475 -6.1284605 1.3517515 -10.321626 -9.415507 -409.6475 0 903200 -409.6475 -409.6475 2.4442568 1.1492127 4.5880165 1.5955414 -409.6475 0 903300 -409.6475 -409.6475 0.68880451 0.12147522 1.041565 0.90337337 -409.6475 0 903400 -409.6475 -409.6475 -0.12675703 0.60841805 -0.3606492 -0.62803993 -409.6475 0 903500 -409.6475 -409.6475 0.00040973573 0.0016671834 0.0029711377 -0.0034091139 -409.6475 0 903583 -409.6475 -409.6475 -0.0092924287 -0.012291749 -0.0082839415 -0.0073015955 -409.6475 0 Loop time of 0.709232 on 1 procs for 607 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 = -409.644323578 -409.647498934 -409.647498934 Force two-norm initial, final = 0.801067 1.41976e-05 Force max component initial, final = 0.755758 1.05427e-05 Final line search alpha, max atom move = 1 1.05427e-05 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60202 | 0.60202 | 0.60202 | 0.0 | 84.88 Neigh | 0.022981 | 0.022981 | 0.022981 | 0.0 | 3.24 Comm | 0.01762 | 0.01762 | 0.01762 | 0.0 | 2.48 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00062442 | 0.00062442 | 0.00062442 | 0.0 | 0.09 Other | | 0.06587 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 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 : 903583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903583 -409.59423 -409.59423 208.8161 -94.935025 12.538159 708.84516 -409.59423 0 903600 -409.59608 -409.59608 9.0824874 45.49087 3.8385131 -22.081921 -409.59608 0 903700 -409.59632 -409.59632 4.2815787 2.9510531 2.2483289 7.645354 -409.59632 0 903800 -409.59632 -409.59632 -0.31338616 1.8202942 0.44793484 -3.2083875 -409.59632 0 903900 -409.59632 -409.59632 -0.88787605 -1.2705116 -2.0085548 0.61543825 -409.59632 0 904000 -409.59632 -409.59632 -0.0024872446 0.00054195018 -0.0018349082 -0.0061687757 -409.59632 0 904020 -409.59632 -409.59632 0.070863584 0.015035378 0.090636527 0.10691885 -409.59632 0 Loop time of 0.497672 on 1 procs for 437 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.594232684 -409.596317719 -409.596317719 Force two-norm initial, final = 0.642446 0.000121039 Force max component initial, final = 0.607899 9.16867e-05 Final line search alpha, max atom move = 1 9.16867e-05 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42406 | 0.42406 | 0.42406 | 0.0 | 85.21 Neigh | 0.025011 | 0.025011 | 0.025011 | 0.0 | 5.03 Comm | 0.012586 | 0.012586 | 0.012586 | 0.0 | 2.53 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.08 Other | | 0.0355 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 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 : 904020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904020 -409.55523 -409.55523 172.9972 -33.309037 14.554796 537.74583 -409.55523 0 904100 -409.55645 -409.55645 0.47132551 -4.9638814 2.3938226 3.9840353 -409.55645 0 904200 -409.55646 -409.55646 -0.34227241 -0.99855422 0.74569825 -0.77396125 -409.55646 0 904300 -409.55646 -409.55646 -0.085668963 -0.2083986 -0.061601932 0.012993645 -409.55646 0 904400 -409.55646 -409.55646 0.00066964117 -0.003733137 -0.0047907953 0.010532856 -409.55646 0 904500 -409.55646 -409.55646 8.8306622e-09 1.6653774e-07 -3.2488029e-07 1.8483454e-07 -409.55646 0 904552 -409.55646 -409.55646 2.0230326e-08 3.838676e-08 -8.0921912e-09 3.0396408e-08 -409.55646 0 Loop time of 0.677976 on 1 procs for 532 steps with 116 atoms 67.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.555225772 -409.556457293 -409.556457293 Force two-norm initial, final = 0.484933 4.70218e-11 Force max component initial, final = 0.461255 3.2933e-11 Final line search alpha, max atom move = 1 3.2933e-11 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57091 | 0.57091 | 0.57091 | 0.0 | 84.21 Neigh | 0.031435 | 0.031435 | 0.031435 | 0.0 | 4.64 Comm | 0.014919 | 0.014919 | 0.014919 | 0.0 | 2.20 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.08 Other | | 0.06006 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15581 ave 15581 max 15581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15581 Ave neighs/atom = 134.319 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 : 904552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904552 -409.52816 -409.52816 126.2062 5.2713468 11.288482 362.05877 -409.52816 0 904600 -409.52873 -409.52873 30.033893 47.600152 2.4653656 40.036162 -409.52873 0 904700 -409.52874 -409.52874 0.16186265 1.8492847 -0.51903177 -0.844665 -409.52874 0 904800 -409.52874 -409.52874 -0.097972196 -0.1078392 0.1726105 -0.35868789 -409.52874 0 904900 -409.52874 -409.52874 -0.00068804226 -0.0057597629 0.0041197578 -0.00042412173 -409.52874 0 905000 -409.52874 -409.52874 -7.6652279e-07 7.4657269e-06 2.0588663e-06 -1.1824162e-05 -409.52874 0 905100 -409.52874 -409.52874 -7.7012283e-09 -5.3268939e-08 1.0014925e-07 -6.9983999e-08 -409.52874 0 905146 -409.52874 -409.52874 -1.1168328e-09 -4.7973037e-10 1.3052736e-09 -4.1760416e-09 -409.52874 0 Loop time of 0.744896 on 1 procs for 594 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.528157242 -409.528738438 -409.528738438 Force two-norm initial, final = 0.326549 7.9557e-12 Force max component initial, final = 0.310609 3.5826e-12 Final line search alpha, max atom move = 1 3.5826e-12 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56645 | 0.56645 | 0.56645 | 0.0 | 76.04 Neigh | 0.021681 | 0.021681 | 0.021681 | 0.0 | 2.91 Comm | 0.044487 | 0.044487 | 0.044487 | 0.0 | 5.97 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 0.08 Other | | 0.1116 | | | 14.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3596 ave 3596 max 3596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 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 : 905146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905146 -409.51406 -409.51406 66.635631 14.762211 1.6403746 183.50431 -409.51406 0 905200 -409.51422 -409.51422 4.2475324 4.3330268 2.5129399 5.8966305 -409.51422 0 905300 -409.51422 -409.51422 1.1559525 0.48154546 1.0651124 1.9211997 -409.51422 0 905400 -409.51422 -409.51422 0.34273505 0.13932905 0.61045984 0.27841626 -409.51422 0 905500 -409.51422 -409.51422 -0.39098169 -0.48914321 -0.33931406 -0.34448779 -409.51422 0 905600 -409.51422 -409.51422 0.00020063737 0.00026643002 0.00010065847 0.00023482362 -409.51422 0 905700 -409.51422 -409.51422 1.4059838e-06 -4.3203326e-06 6.5469143e-06 1.9913697e-06 -409.51422 0 905800 -409.51422 -409.51422 6.9895183e-09 -5.4481245e-08 1.0858173e-07 -3.3131932e-08 -409.51422 0 905825 -409.51422 -409.51422 1.4481166e-09 -1.3597915e-10 6.1469206e-10 3.8656369e-09 -409.51422 0 Loop time of 0.908969 on 1 procs for 679 steps with 116 atoms 58.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.514062721 -409.5142238 -409.5142238 Force two-norm initial, final = 0.166489 7.25453e-12 Force max component initial, final = 0.157447 3.31672e-12 Final line search alpha, max atom move = 1 3.31672e-12 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7915 | 0.7915 | 0.7915 | 0.0 | 87.08 Neigh | 0.0096407 | 0.0096407 | 0.0096407 | 0.0 | 1.06 Comm | 0.028632 | 0.028632 | 0.028632 | 0.0 | 3.15 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.07 Other | | 0.07839 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 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 : 905825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905825 -409.51372 -409.51372 2.9672023 13.545659 -12.178393 7.5343413 -409.51372 0 905900 -409.51373 -409.51373 -2.0554681 -1.7842081 -2.1429651 -2.2392309 -409.51373 0 906000 -409.51373 -409.51373 -0.45685141 -0.46823499 0.084997503 -0.98731674 -409.51373 0 906100 -409.51373 -409.51373 -0.52322912 -0.47472964 -0.94775265 -0.14720507 -409.51373 0 906200 -409.51373 -409.51373 0.0080369571 0.017421584 0.012898207 -0.00620892 -409.51373 0 906300 -409.51373 -409.51373 6.8571257e-06 2.5375329e-05 -4.474414e-06 -3.2953756e-07 -409.51373 0 906400 -409.51373 -409.51373 8.7966829e-09 3.5978614e-09 2.8859303e-08 -6.0671152e-09 -409.51373 0 906500 -409.51373 -409.51373 -6.0626365e-09 -1.0032313e-08 5.4211736e-09 -1.357677e-08 -409.51373 0 906533 -409.51373 -409.51373 1.4716881e-09 2.3117117e-09 2.4463238e-09 -3.4297135e-10 -409.51373 0 Loop time of 0.589814 on 1 procs for 708 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 = -409.513718345 -409.513728022 -409.513728022 Force two-norm initial, final = 0.0214759 3.26624e-12 Force max component initial, final = 0.0116229 2.09911e-12 Final line search alpha, max atom move = 1 2.09911e-12 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51597 | 0.51597 | 0.51597 | 0.0 | 87.48 Neigh | 0.0026028 | 0.0026028 | 0.0026028 | 0.0 | 0.44 Comm | 0.016832 | 0.016832 | 0.016832 | 0.0 | 2.85 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.11 Other | | 0.05361 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 906533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906533 -409.52702 -409.52702 -60.531379 9.1172919 -25.972112 -164.73932 -409.52702 0 906600 -409.52716 -409.52716 -1.0793768 -3.9869301 1.5229922 -0.77419252 -409.52716 0 906700 -409.52716 -409.52716 -0.61130208 -0.32374569 -1.354064 -0.15609654 -409.52716 0 906800 -409.52716 -409.52716 -0.23399052 -0.6224211 0.35715217 -0.43670262 -409.52716 0 906900 -409.52716 -409.52716 1.507646 0.92861456 0.49557241 3.0987509 -409.52716 0 907000 -409.52716 -409.52716 0.028130111 0.14257283 0.0091646021 -0.0673471 -409.52716 0 907088 -409.52716 -409.52716 0.11807028 0.018813261 0.10276095 0.23263662 -409.52716 0 Loop time of 0.668073 on 1 procs for 555 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 = -409.527022404 -409.527157746 -409.527157746 Force two-norm initial, final = 0.151015 0.00022403 Force max component initial, final = 0.141356 0.000199615 Final line search alpha, max atom move = 1 0.000199615 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54999 | 0.54999 | 0.54999 | 0.0 | 82.33 Neigh | 0.0077066 | 0.0077066 | 0.0077066 | 0.0 | 1.15 Comm | 0.015466 | 0.015466 | 0.015466 | 0.0 | 2.32 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.09 Other | | 0.09419 | | | 14.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3596 ave 3596 max 3596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 907088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907088 -409.55302 -409.55302 -120.42763 9.2790365 -35.541027 -335.0209 -409.55302 0 907100 -409.55347 -409.55347 -7.6582569 -7.4311639 -12.559958 -2.983649 -409.55347 0 907200 -409.55354 -409.55354 0.13351083 8.7458283 -5.9392313 -2.4060645 -409.55354 0 907300 -409.55355 -409.55355 1.2967736 -0.50917411 0.34198853 4.0575063 -409.55355 0 907400 -409.55355 -409.55355 -0.59197966 -0.5613356 0.15852067 -1.3731241 -409.55355 0 907500 -409.55355 -409.55355 -0.0011678355 0.051383825 0.11478203 -0.16966936 -409.55355 0 907600 -409.55355 -409.55355 0.021637925 0.019939792 0.021805132 0.023168851 -409.55355 0 907700 -409.55355 -409.55355 -0.00018009347 -0.00026896173 -0.0004231906 0.00015187194 -409.55355 0 907738 -409.55355 -409.55355 3.3507018e-05 -2.1280036e-05 8.1126845e-05 4.0674245e-05 -409.55355 0 Loop time of 1.06802 on 1 procs for 650 steps with 116 atoms 58.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.553023251 -409.553549703 -409.553549703 Force two-norm initial, final = 0.303695 8.12471e-08 Force max component initial, final = 0.28745 6.96007e-08 Final line search alpha, max atom move = 1 6.96007e-08 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90771 | 0.90771 | 0.90771 | 0.0 | 84.99 Neigh | 0.029899 | 0.029899 | 0.029899 | 0.0 | 2.80 Comm | 0.020094 | 0.020094 | 0.020094 | 0.0 | 1.88 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00072455 | 0.00072455 | 0.00072455 | 0.0 | 0.07 Other | | 0.1094 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 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 : 907738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907738 -409.59071 -409.59071 -169.57419 35.100276 -38.407196 -505.41565 -409.59071 0 907800 -409.59185 -409.59185 -6.9314778 -1.441994 -12.053038 -7.2994011 -409.59185 0 907900 -409.59187 -409.59187 0.62010794 0.47985139 0.47184954 0.90862288 -409.59187 0 908000 -409.59187 -409.59187 -0.071279133 -0.4277687 -0.039250776 0.25318208 -409.59187 0 908100 -409.59187 -409.59187 -0.0060964623 -0.0063836621 -0.0055577184 -0.0063480065 -409.59187 0 908200 -409.59187 -409.59187 -2.1851587e-06 -1.051784e-06 -2.2459101e-06 -3.257782e-06 -409.59187 0 908300 -409.59187 -409.59187 -9.1620005e-08 -1.638389e-08 -3.1268023e-08 -2.272081e-07 -409.59187 0 908350 -409.59187 -409.59187 1.287178e-09 1.0054461e-08 4.345142e-09 -1.0538069e-08 -409.59187 0 Loop time of 0.775747 on 1 procs for 612 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 = -409.59070813 -409.5918701 -409.5918701 Force two-norm initial, final = 0.456497 2.2192e-11 Force max component initial, final = 0.433599 9.04087e-12 Final line search alpha, max atom move = 1 9.04087e-12 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66887 | 0.66887 | 0.66887 | 0.0 | 86.22 Neigh | 0.018625 | 0.018625 | 0.018625 | 0.0 | 2.40 Comm | 0.030404 | 0.030404 | 0.030404 | 0.0 | 3.92 Output | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.04 Modify | 0.00066853 | 0.00066853 | 0.00066853 | 0.0 | 0.09 Other | | 0.05687 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 908350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908350 -409.63963 -409.63963 -210.07965 83.165393 -34.707679 -678.69667 -409.63963 0 908400 -409.64162 -409.64162 9.5080106 3.1859014 4.1797464 21.158384 -409.64162 0 908500 -409.64167 -409.64167 -0.86284223 0.85468985 -2.9096652 -0.53355134 -409.64167 0 908600 -409.64167 -409.64167 -0.085661564 -0.59439785 1.3799648 -1.0425516 -409.64167 0 908700 -409.64167 -409.64167 0.53626079 0.73860795 0.52039642 0.34977799 -409.64167 0 908800 -409.64167 -409.64167 0.015551115 0.032029071 0.01822071 -0.0035964357 -409.64167 0 908900 -409.64167 -409.64167 0.00029978542 0.0010076592 0.0045532007 -0.0046615036 -409.64167 0 909000 -409.64167 -409.64167 0.002695128 0.0035207011 0.0023144246 0.0022502582 -409.64167 0 909100 -409.64167 -409.64167 1.779397e-07 -3.5780754e-05 -3.6103444e-05 7.2418018e-05 -409.64167 0 909183 -409.64167 -409.64167 3.0079727e-09 3.2262175e-10 3.8954111e-09 4.8058852e-09 -409.64167 0 Loop time of 0.847409 on 1 procs for 833 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.639626259 -409.64166939 -409.64166939 Force two-norm initial, final = 0.613118 1.04009e-11 Force max component initial, final = 0.582161 4.12256e-12 Final line search alpha, max atom move = 1 4.12256e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70033 | 0.70033 | 0.70033 | 0.0 | 82.64 Neigh | 0.04251 | 0.04251 | 0.04251 | 0.0 | 5.02 Comm | 0.023884 | 0.023884 | 0.023884 | 0.0 | 2.82 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00092196 | 0.00092196 | 0.00092196 | 0.0 | 0.11 Other | | 0.0796 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 909183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909183 -409.69991 -409.69991 -254.40477 120.87872 -30.148256 -853.94479 -409.69991 0 909200 -409.70274 -409.70274 23.600171 -0.055345265 5.6545703 65.201289 -409.70274 0 909300 -409.7031 -409.7031 -4.4010272 -5.3197491 -0.94341814 -6.9399143 -409.7031 0 909400 -409.7031 -409.7031 -1.2808486 -4.0239562 -3.8427981 4.0242086 -409.7031 0 909500 -409.7031 -409.7031 -0.38682286 -1.1953118 -0.32671212 0.36155538 -409.7031 0 909600 -409.7031 -409.7031 -0.70306803 -0.30061992 -0.82699266 -0.9815915 -409.7031 0 909682 -409.7031 -409.7031 0.00053092433 -0.0012536343 0.00029791244 0.0025484949 -409.7031 0 Loop time of 0.501335 on 1 procs for 499 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 = -409.699910035 -409.703103487 -409.703103487 Force two-norm initial, final = 0.771044 3.15547e-06 Force max component initial, final = 0.732327 2.18576e-06 Final line search alpha, max atom move = 1 2.18576e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40587 | 0.40587 | 0.40587 | 0.0 | 80.96 Neigh | 0.02899 | 0.02899 | 0.02899 | 0.0 | 5.78 Comm | 0.023118 | 0.023118 | 0.023118 | 0.0 | 4.61 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.10 Other | | 0.04276 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 909682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909682 -409.77211 -409.77211 -309.97422 121.06813 -31.355639 -1019.6352 -409.77211 0 909700 -409.77615 -409.77615 -67.422976 -39.406774 -93.91373 -68.948424 -409.77615 0 909800 -409.77668 -409.77668 -4.5326573 -3.1760326 -5.3963395 -5.0255998 -409.77668 0 909900 -409.77669 -409.77669 -0.79890749 1.4397328 -1.2306642 -2.6057912 -409.77669 0 910000 -409.77669 -409.77669 -0.24991629 -0.51572388 -0.081264046 -0.15276093 -409.77669 0 910100 -409.77669 -409.77669 0.084564306 0.08451679 0.26643863 -0.097262501 -409.77669 0 910132 -409.77669 -409.77669 -0.0074914392 -0.0031719405 -0.014572 -0.0047303769 -409.77669 0 Loop time of 0.514517 on 1 procs for 450 steps with 116 atoms 79.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.772108328 -409.776688712 -409.776688712 Force two-norm initial, final = 0.917441 3.29535e-05 Force max component initial, final = 0.874194 1.24899e-05 Final line search alpha, max atom move = 1 1.24899e-05 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37308 | 0.37308 | 0.37308 | 0.0 | 72.51 Neigh | 0.080578 | 0.080578 | 0.080578 | 0.0 | 15.66 Comm | 0.023542 | 0.023542 | 0.023542 | 0.0 | 4.58 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.02 Modify | 0.0004375 | 0.0004375 | 0.0004375 | 0.0 | 0.09 Other | | 0.03678 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 910132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910132 -409.85674 -409.85674 -368.05088 90.716246 -36.82103 -1158.0479 -409.85674 0 910200 -409.86269 -409.86269 -10.358331 -3.5514852 -5.8390919 -21.684417 -409.86269 0 910300 -409.86278 -409.86278 -0.79604699 -0.70856934 0.6976447 -2.3772163 -409.86278 0 910400 -409.86278 -409.86278 -1.8744578 -0.76788365 -1.9574684 -2.8980213 -409.86278 0 910500 -409.86278 -409.86278 -0.47520763 -0.67852891 -1.0503665 0.30327257 -409.86278 0 910600 -409.86278 -409.86278 -0.0069445655 0.0016681839 0.021519705 -0.044021586 -409.86278 0 910700 -409.86278 -409.86278 -0.0010305902 -0.0010281961 -0.00057457208 -0.0014890026 -409.86278 0 910800 -409.86278 -409.86278 -4.9197958e-05 -2.2182433e-05 -0.00021116806 8.5756618e-05 -409.86278 0 910900 -409.86278 -409.86278 4.9977262e-07 2.832522e-07 7.4658717e-07 4.694785e-07 -409.86278 0 911000 -409.86278 -409.86278 3.67724e-08 1.9901517e-08 3.607572e-08 5.4339962e-08 -409.86278 0 911035 -409.86278 -409.86278 -1.4170558e-09 -4.2187317e-09 -1.6464756e-09 1.6140399e-09 -409.86278 0 Loop time of 0.743624 on 1 procs for 903 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.856737237 -409.862778538 -409.862778538 Force two-norm initial, final = 1.03901 8.4747e-12 Force max component initial, final = 0.992553 3.61392e-12 Final line search alpha, max atom move = 1 3.61392e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61559 | 0.61559 | 0.61559 | 0.0 | 82.78 Neigh | 0.033285 | 0.033285 | 0.033285 | 0.0 | 4.48 Comm | 0.023912 | 0.023912 | 0.023912 | 0.0 | 3.22 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00080585 | 0.00080585 | 0.00080585 | 0.0 | 0.11 Other | | 0.06987 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 911035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911035 -409.95346 -409.95346 -409.7031 58.431748 -35.55788 -1251.9832 -409.95346 0 911100 -409.96062 -409.96062 58.392188 18.285276 24.223583 132.6677 -409.96062 0 911200 -409.96074 -409.96074 17.131346 24.508036 5.6470582 21.238943 -409.96074 0 911300 -409.96075 -409.96075 -0.11596955 -2.0191752 0.0019058138 1.6693608 -409.96075 0 911400 -409.96075 -409.96075 0.31712377 1.4122582 -0.58016444 0.11927757 -409.96075 0 911500 -409.96075 -409.96075 -0.00013161658 -0.00077682448 -0.0001116542 0.00049362893 -409.96075 0 911600 -409.96075 -409.96075 4.8552059e-05 7.4132228e-05 4.7126121e-05 2.4397828e-05 -409.96075 0 911616 -409.96075 -409.96075 4.0690709e-05 3.8282234e-05 5.0984489e-05 3.2805403e-05 -409.96075 0 Loop time of 0.617475 on 1 procs for 581 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 = -409.953461117 -409.960751736 -409.960751736 Force two-norm initial, final = 1.12307 6.43216e-08 Force max component initial, final = 1.07268 4.36667e-08 Final line search alpha, max atom move = 1 4.36667e-08 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50471 | 0.50471 | 0.50471 | 0.0 | 81.74 Neigh | 0.042583 | 0.042583 | 0.042583 | 0.0 | 6.90 Comm | 0.018234 | 0.018234 | 0.018234 | 0.0 | 2.95 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 0.10 Other | | 0.05117 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 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 : 911616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911616 -410.06008 -410.06008 -421.67298 38.39921 -14.988403 -1288.4297 -410.06008 0 911700 -410.06804 -410.06804 -1.9422972 -7.4771689 -1.2326097 2.8828869 -410.06804 0 911800 -410.0681 -410.0681 2.1826861 -1.1637641 -5.4439319 13.155754 -410.0681 0 911900 -410.0681 -410.0681 -0.018582327 0.61056524 1.2390186 -1.9053308 -410.0681 0 912000 -410.0681 -410.0681 -0.1556389 -0.22321882 -0.14254673 -0.10115114 -410.0681 0 912100 -410.0681 -410.0681 0.064144351 0.046993713 0.15300669 -0.0075673518 -410.0681 0 912200 -410.0681 -410.0681 0.00022684818 3.2843663e-05 0.00074594379 -9.8242915e-05 -410.0681 0 912300 -410.0681 -410.0681 6.2486638e-05 -0.00058717943 0.0012201518 -0.00044551245 -410.0681 0 912400 -410.0681 -410.0681 5.0396793e-07 9.802965e-07 5.102819e-07 2.1325399e-08 -410.0681 0 912500 -410.0681 -410.0681 -9.5621693e-09 -1.2443538e-08 -7.5782432e-09 -8.6647264e-09 -410.0681 0 912531 -410.0681 -410.0681 3.670541e-09 4.4538596e-09 8.4074606e-09 -1.8496974e-09 -410.0681 0 Loop time of 0.85647 on 1 procs for 915 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.060082573 -410.068104588 -410.068104588 Force two-norm initial, final = 1.15745 9.88938e-12 Force max component initial, final = 1.10348 7.1979e-12 Final line search alpha, max atom move = 1 7.1979e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71923 | 0.71923 | 0.71923 | 0.0 | 83.98 Neigh | 0.036637 | 0.036637 | 0.036637 | 0.0 | 4.28 Comm | 0.024789 | 0.024789 | 0.024789 | 0.0 | 2.89 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.00090313 | 0.00090313 | 0.00090313 | 0.0 | 0.11 Other | | 0.07473 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 87 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 : 912531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912531 -410.17195 -410.17195 -402.80089 23.360379 27.984909 -1259.748 -410.17195 0 912600 -410.17982 -410.17982 -0.53626934 -22.489818 -7.5792234 28.460233 -410.17982 0 912700 -410.17996 -410.17996 -4.1888313 -1.4924459 -2.02817 -9.0458779 -410.17996 0 912800 -410.17996 -410.17996 -0.73684017 -0.98727953 -0.45396211 -0.76927888 -410.17996 0 912900 -410.17996 -410.17996 0.008163021 0.018483877 0.048197411 -0.042192226 -410.17996 0 913000 -410.17996 -410.17996 -7.4196196e-05 -5.2246295e-05 -8.0539506e-05 -8.9802786e-05 -410.17996 0 913100 -410.17996 -410.17996 -2.4990639e-08 -1.3790245e-08 -2.7115098e-08 -3.4066574e-08 -410.17996 0 913192 -410.17996 -410.17996 -6.8911089e-10 -7.0973971e-09 2.4573286e-10 4.7843315e-09 -410.17996 0 Loop time of 0.66244 on 1 procs for 661 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 = -410.171948541 -410.179962431 -410.179962431 Force two-norm initial, final = 1.13479 7.51533e-12 Force max component initial, final = 1.0785 6.07288e-12 Final line search alpha, max atom move = 1 6.07288e-12 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53862 | 0.53862 | 0.53862 | 0.0 | 81.31 Neigh | 0.03267 | 0.03267 | 0.03267 | 0.0 | 4.93 Comm | 0.019088 | 0.019088 | 0.019088 | 0.0 | 2.88 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.00064564 | 0.00064564 | 0.00064564 | 0.0 | 0.10 Other | | 0.07127 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 913192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913192 -410.2822 -410.2822 -359.87884 -3.9125998 87.100193 -1162.8241 -410.2822 0 913200 -410.28761 -410.28761 397.14154 110.62024 731.00631 349.79807 -410.28761 0 913300 -410.28935 -410.28935 38.043288 16.971209 73.575116 23.583538 -410.28935 0 913400 -410.28938 -410.28938 -0.53039315 -0.60261621 -0.97005593 -0.018507289 -410.28938 0 913500 -410.28938 -410.28938 -0.58124581 0.10237942 -0.95698764 -0.8891292 -410.28938 0 913600 -410.28938 -410.28938 0.0053404415 -0.03655166 0.18505662 -0.13248364 -410.28938 0 913700 -410.28938 -410.28938 0.00042698627 0.0025835693 -0.00071187743 -0.00059073309 -410.28938 0 913800 -410.28938 -410.28938 0.0003427171 0.00057607725 4.1107045e-05 0.000410967 -410.28938 0 913825 -410.28938 -410.28938 -1.079395e-05 -2.5219629e-05 2.150826e-05 -2.867048e-05 -410.28938 0 Loop time of 0.633459 on 1 procs for 633 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 = -410.282195429 -410.289378614 -410.289378614 Force two-norm initial, final = 1.05317 3.99108e-08 Force max component initial, final = 0.995172 2.45429e-08 Final line search alpha, max atom move = 1 2.45429e-08 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5232 | 0.5232 | 0.5232 | 0.0 | 82.59 Neigh | 0.035427 | 0.035427 | 0.035427 | 0.0 | 5.59 Comm | 0.018905 | 0.018905 | 0.018905 | 0.0 | 2.98 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00062847 | 0.00062847 | 0.00062847 | 0.0 | 0.10 Other | | 0.05517 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 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 : 913825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913825 -410.38265 -410.38265 -300.69991 -53.509183 152.99636 -1001.5869 -410.38265 0 913900 -410.38823 -410.38823 11.356773 -2.6730981 26.616625 10.126793 -410.38823 0 914000 -410.38828 -410.38828 -0.51560038 -0.6559627 -1.5001284 0.60928992 -410.38828 0 914100 -410.38828 -410.38828 -1.4411207 -2.1118903 -1.9546353 -0.25683653 -410.38828 0 914200 -410.38828 -410.38828 -0.03478357 -0.063790662 -0.11139103 0.070830982 -410.38828 0 914300 -410.38828 -410.38828 -0.28141271 -0.43982815 -0.095643641 -0.30876633 -410.38828 0 914400 -410.38828 -410.38828 -0.015250462 -0.068514931 0.023605479 -0.00084193332 -410.38828 0 914500 -410.38828 -410.38828 -0.0040130774 -0.0049787291 0.00021966677 -0.0072801699 -410.38828 0 914600 -410.38828 -410.38828 -0.0014752906 -0.0013941093 -0.0015020991 -0.0015296634 -410.38828 0 914700 -410.38828 -410.38828 3.0748021e-08 1.0808018e-08 7.1952822e-08 9.4832243e-09 -410.38828 0 914800 -410.38828 -410.38828 -3.574906e-08 -2.349039e-08 -3.2521514e-08 -5.1235276e-08 -410.38828 0 914807 -410.38828 -410.38828 -5.58321e-09 -6.0547933e-09 -5.7103578e-09 -4.984479e-09 -410.38828 0 Loop time of 0.902281 on 1 procs for 982 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 = -410.382653973 -410.38828461 -410.38828461 Force two-norm initial, final = 0.918597 9.67721e-12 Force max component initial, final = 0.856927 5.17843e-12 Final line search alpha, max atom move = 1 5.17843e-12 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74218 | 0.74218 | 0.74218 | 0.0 | 82.26 Neigh | 0.045332 | 0.045332 | 0.045332 | 0.0 | 5.02 Comm | 0.028392 | 0.028392 | 0.028392 | 0.0 | 3.15 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.02 Modify | 0.0009861 | 0.0009861 | 0.0009861 | 0.0 | 0.11 Other | | 0.08517 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 Neighbor list builds = 106 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 914807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914807 -410.46518 -410.46518 -230.29442 -123.32874 217.52623 -785.08074 -410.46518 0 914900 -410.46883 -410.46883 0.96341816 13.682481 1.806274 -12.5985 -410.46883 0 915000 -410.46884 -410.46884 1.2438447 1.6563604 -0.47456376 2.5497375 -410.46884 0 915100 -410.46884 -410.46884 -0.11664934 -0.40375931 -0.9725094 1.0263207 -410.46884 0 915200 -410.46884 -410.46884 0.067335499 0.09519581 -0.0030224154 0.1098331 -410.46884 0 915300 -410.46884 -410.46884 0.028908641 0.020368588 0.03594815 0.030409185 -410.46884 0 915400 -410.46884 -410.46884 0.0005450265 0.00039655033 0.0005056097 0.00073291948 -410.46884 0 915500 -410.46884 -410.46884 8.4459062e-05 0.00051264308 -0.00040925149 0.00014998559 -410.46884 0 915599 -410.46884 -410.46884 -1.0080065e-06 -1.4242193e-06 -9.2362141e-07 -6.7617885e-07 -410.46884 0 Loop time of 1.42003 on 1 procs for 792 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.465181499 -410.46884495 -410.46884495 Force two-norm initial, final = 0.74574 1.5651e-09 Force max component initial, final = 0.671532 1.21798e-09 Final line search alpha, max atom move = 1 1.21798e-09 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2125 | 1.2125 | 1.2125 | 0.0 | 85.38 Neigh | 0.03446 | 0.03446 | 0.03446 | 0.0 | 2.43 Comm | 0.034716 | 0.034716 | 0.034716 | 0.0 | 2.44 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.0009048 | 0.0009048 | 0.0009048 | 0.0 | 0.06 Other | | 0.1373 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 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 : 915599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915599 -410.52326 -410.52326 -152.36646 -203.11005 274.50732 -528.49665 -410.52326 0 915600 -410.52337 -410.52337 207.45592 154.97542 308.11973 159.27259 -410.52337 0 915700 -410.52505 -410.52505 -2.4559861 -0.0053967963 -3.2841514 -4.07841 -410.52505 0 915800 -410.52505 -410.52505 0.97496459 1.1827806 1.0746612 0.66745198 -410.52505 0 915900 -410.52505 -410.52505 -0.040327882 -0.066803212 0.12030847 -0.17448891 -410.52505 0 916000 -410.52505 -410.52505 -0.0094982574 -0.0098019463 -0.0094035645 -0.0092892613 -410.52505 0 916100 -410.52505 -410.52505 -1.139023e-05 -1.394792e-05 -5.0076681e-06 -1.5215103e-05 -410.52505 0 916200 -410.52505 -410.52505 -2.7366431e-07 -3.7950765e-07 -2.4851098e-07 -1.929743e-07 -410.52505 0 916206 -410.52505 -410.52505 -1.5351029e-08 8.933311e-08 1.4807181e-08 -1.5019338e-07 -410.52505 0 Loop time of 0.665756 on 1 procs for 607 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 = -410.523264357 -410.525051462 -410.525051462 Force two-norm initial, final = 0.564486 1.5226e-10 Force max component initial, final = 0.451978 1.28468e-10 Final line search alpha, max atom move = 1 1.28468e-10 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52453 | 0.52453 | 0.52453 | 0.0 | 78.79 Neigh | 0.065622 | 0.065622 | 0.065622 | 0.0 | 9.86 Comm | 0.028205 | 0.028205 | 0.028205 | 0.0 | 4.24 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.10 Other | | 0.04661 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 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 : 916206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916206 -410.55369 -410.55369 -73.103974 -279.49209 319.13367 -258.9535 -410.55369 0 916300 -410.55421 -410.55421 -7.4826248 -7.3385373 -5.6845834 -9.4247538 -410.55421 0 916400 -410.55422 -410.55422 0.714001 -0.19003554 1.797138 0.53490056 -410.55422 0 916500 -410.55422 -410.55422 0.2557757 0.17474532 0.33889758 0.25368421 -410.55422 0 916600 -410.55422 -410.55422 -0.0055585968 0.0083902455 0.013491647 -0.038557682 -410.55422 0 916700 -410.55422 -410.55422 -0.0037196471 0.0022479797 -0.00063850076 -0.01276842 -410.55422 0 916800 -410.55422 -410.55422 -0.00021468327 -0.00032857144 -5.9695245e-05 -0.00025578313 -410.55422 0 916900 -410.55422 -410.55422 -2.5231106e-06 -4.0002498e-06 -1.6487692e-06 -1.9203127e-06 -410.55422 0 917000 -410.55422 -410.55422 6.0245881e-09 3.8257296e-09 8.9675396e-09 5.2804952e-09 -410.55422 0 917001 -410.55422 -410.55422 -1.5059415e-09 2.9101805e-09 -8.8619799e-09 1.433975e-09 -410.55422 0 Loop time of 0.774742 on 1 procs for 795 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.553686122 -410.554216688 -410.554216688 Force two-norm initial, final = 0.434351 1.05433e-11 Force max component initial, final = 0.272897 7.57545e-12 Final line search alpha, max atom move = 1 7.57545e-12 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67475 | 0.67475 | 0.67475 | 0.0 | 87.09 Neigh | 0.019928 | 0.019928 | 0.019928 | 0.0 | 2.57 Comm | 0.019858 | 0.019858 | 0.019858 | 0.0 | 2.56 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.10 Other | | 0.05931 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 917001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917001 -410.55753 -410.55753 -2.4600916 -340.72788 347.30347 -13.95587 -410.55753 0 917100 -410.55764 -410.55764 0.49561912 0.55026663 0.42987187 0.50671887 -410.55764 0 917200 -410.55764 -410.55764 0.013436939 0.092312095 -0.024440468 -0.02756081 -410.55764 0 917300 -410.55764 -410.55764 0.0044794433 0.0043571388 0.01141302 -0.0023318292 -410.55764 0 917400 -410.55764 -410.55764 1.1311544e-05 -0.00064896075 -0.00088099897 0.0015638943 -410.55764 0 917498 -410.55764 -410.55764 -1.3349335e-08 -1.1482185e-08 -8.7711491e-09 -1.979467e-08 -410.55764 0 Loop time of 0.403829 on 1 procs for 497 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 = -410.557526314 -410.557635606 -410.557635606 Force two-norm initial, final = 0.416738 2.73304e-11 Force max component initial, final = 0.296969 1.6926e-11 Final line search alpha, max atom move = 1 1.6926e-11 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35289 | 0.35289 | 0.35289 | 0.0 | 87.39 Neigh | 0.0028877 | 0.0028877 | 0.0028877 | 0.0 | 0.72 Comm | 0.011532 | 0.011532 | 0.011532 | 0.0 | 2.86 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.12 Other | | 0.03597 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 917498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917498 -410.53961 -410.53961 50.225712 -379.23112 355.25797 174.65028 -410.53961 0 917500 -410.53972 -410.53972 6.5016057 33.229427 8.0331196 -21.75773 -410.53972 0 917600 -410.53989 -410.53989 -1.7616319 -1.9506983 -1.112176 -2.2220214 -410.53989 0 917700 -410.53989 -410.53989 -1.0162124 -0.00047362237 -0.53968522 -2.5084782 -410.53989 0 917800 -410.53989 -410.53989 -0.19537047 -0.38345271 -0.17365426 -0.029004433 -410.53989 0 917900 -410.53989 -410.53989 -0.0023807862 -0.034616425 -0.0043644586 0.031838526 -410.53989 0 918000 -410.53989 -410.53989 -0.00041886853 -0.00039483181 -0.00012861735 -0.00073315642 -410.53989 0 918100 -410.53989 -410.53989 -2.9844187e-06 1.9270336e-05 -1.6531047e-05 -1.1692545e-05 -410.53989 0 918200 -410.53989 -410.53989 -1.0897927e-08 -3.199284e-08 1.4707511e-08 -1.5408452e-08 -410.53989 0 918216 -410.53989 -410.53989 -8.1806938e-09 5.08422e-08 -1.1935304e-08 -6.3448977e-08 -410.53989 0 Loop time of 0.706599 on 1 procs for 718 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.539607341 -410.539894346 -410.539894346 Force two-norm initial, final = 0.472349 7.14285e-11 Force max component initial, final = 0.324269 5.42504e-11 Final line search alpha, max atom move = 1 5.42504e-11 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60227 | 0.60227 | 0.60227 | 0.0 | 85.24 Neigh | 0.019244 | 0.019244 | 0.019244 | 0.0 | 2.72 Comm | 0.017225 | 0.017225 | 0.017225 | 0.0 | 2.44 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.10 Other | | 0.06701 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 918216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918216 -410.50671 -410.50671 84.450715 -387.51977 342.54921 298.3227 -410.50671 0 918300 -410.50735 -410.50735 -7.2336791 -3.149883 -3.796884 -14.75427 -410.50735 0 918400 -410.50735 -410.50735 -0.30294522 0.43851526 -0.80337979 -0.54397112 -410.50735 0 918500 -410.50735 -410.50735 0.00067968893 0.0018317683 0.0011994581 -0.0009921596 -410.50735 0 918600 -410.50735 -410.50735 1.4970612e-05 -1.6421662e-05 0.00016385228 -0.00010251878 -410.50735 0 918695 -410.50735 -410.50735 8.1394014e-09 1.2509625e-08 6.8562319e-09 5.0523472e-09 -410.50735 0 Loop time of 0.459608 on 1 procs for 479 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 = -410.506705331 -410.507347537 -410.507347537 Force two-norm initial, final = 0.520325 1.80827e-11 Force max component initial, final = 0.331368 1.07012e-11 Final line search alpha, max atom move = 1 1.07012e-11 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39419 | 0.39419 | 0.39419 | 0.0 | 85.77 Neigh | 0.0069623 | 0.0069623 | 0.0069623 | 0.0 | 1.51 Comm | 0.024003 | 0.024003 | 0.024003 | 0.0 | 5.22 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.01 Modify | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.10 Other | | 0.03394 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 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 : 918695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918695 -410.46586 -410.46586 108.21688 -355.48752 312.11493 368.02323 -410.46586 0 918700 -410.46654 -410.46654 -120.01354 -236.14909 10.783846 -134.67539 -410.46654 0 918800 -410.46675 -410.46675 -1.942279 -0.49356473 -4.0567118 -1.2765604 -410.46675 0 918900 -410.46675 -410.46675 -1.1027671 -0.081975544 -1.9408919 -1.2854339 -410.46675 0 919000 -410.46675 -410.46675 0.12307268 0.63133774 0.17019834 -0.43231803 -410.46675 0 919100 -410.46675 -410.46675 -0.10370693 -0.17053125 -0.046262553 -0.09432698 -410.46675 0 919200 -410.46675 -410.46675 -0.0030237022 -0.00042314969 -0.0030649022 -0.0055830547 -410.46675 0 919300 -410.46675 -410.46675 -2.9240007e-05 -4.2397154e-05 -3.0844437e-05 -1.4478431e-05 -410.46675 0 919373 -410.46675 -410.46675 4.7355681e-06 6.6400716e-06 2.6925021e-06 4.8741308e-06 -410.46675 0 Loop time of 0.553882 on 1 procs for 678 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.465861767 -410.466752039 -410.466752039 Force two-norm initial, final = 0.527032 7.7056e-09 Force max component initial, final = 0.314715 5.68039e-09 Final line search alpha, max atom move = 1 5.68039e-09 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44725 | 0.44725 | 0.44725 | 0.0 | 80.75 Neigh | 0.015154 | 0.015154 | 0.015154 | 0.0 | 2.74 Comm | 0.041513 | 0.041513 | 0.041513 | 0.0 | 7.49 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.11 Other | | 0.04922 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 919373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919373 -410.42336 -410.42336 132.90492 -268.21281 269.35602 397.57156 -410.42336 0 919400 -410.42423 -410.42423 27.332406 58.938918 5.064752 17.993548 -410.42423 0 919500 -410.42431 -410.42431 2.0599265 2.0942271 3.8148215 0.27073091 -410.42431 0 919600 -410.42431 -410.42431 -0.012081516 0.055351011 -0.053937795 -0.037657765 -410.42431 0 919700 -410.42431 -410.42431 0.00063428475 0.0026942315 -0.006663447 0.0058720698 -410.42431 0 919800 -410.42431 -410.42431 1.7980632e-07 2.2535155e-06 2.5353678e-06 -4.2494643e-06 -410.42431 0 919900 -410.42431 -410.42431 5.2523314e-09 7.5390359e-09 -7.0353589e-09 1.5253317e-08 -410.42431 0 919907 -410.42431 -410.42431 1.1423141e-08 -1.867363e-08 2.7569205e-08 2.5373848e-08 -410.42431 0 Loop time of 0.600617 on 1 procs for 534 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 = -410.423358224 -410.42430536 -410.42430536 Force two-norm initial, final = 0.487557 3.62632e-11 Force max component initial, final = 0.34001 2.35767e-11 Final line search alpha, max atom move = 1 2.35767e-11 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51814 | 0.51814 | 0.51814 | 0.0 | 86.27 Neigh | 0.026203 | 0.026203 | 0.026203 | 0.0 | 4.36 Comm | 0.014786 | 0.014786 | 0.014786 | 0.0 | 2.46 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.08 Other | | 0.04089 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3618 ave 3618 max 3618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 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 : 919907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919907 -410.38414 -410.38414 159.651 -133.16878 219.48174 392.64005 -410.38414 0 920000 -410.38498 -410.38498 2.9829178 13.650044 -1.5493762 -3.1519143 -410.38498 0 920100 -410.38498 -410.38498 -0.90323672 -1.4988299 -0.28620556 -0.92467473 -410.38498 0 920200 -410.38498 -410.38498 -0.0036876652 -0.0043467556 -0.0037893432 -0.0029268966 -410.38498 0 920300 -410.38498 -410.38498 3.6122712e-06 3.7640891e-06 3.4394598e-06 3.6332646e-06 -410.38498 0 920400 -410.38498 -410.38498 1.0648991e-08 2.0472313e-08 1.5661503e-08 -4.1868415e-09 -410.38498 0 920403 -410.38498 -410.38498 -1.3961821e-08 -7.8132499e-09 -2.0352615e-08 -1.3719597e-08 -410.38498 0 Loop time of 0.744027 on 1 procs for 496 steps with 116 atoms 57.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.384139768 -410.384976828 -410.384976828 Force two-norm initial, final = 0.418859 2.60088e-11 Force max component initial, final = 0.335824 1.74084e-11 Final line search alpha, max atom move = 1 1.74084e-11 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60285 | 0.60285 | 0.60285 | 0.0 | 81.03 Neigh | 0.048662 | 0.048662 | 0.048662 | 0.0 | 6.54 Comm | 0.025782 | 0.025782 | 0.025782 | 0.0 | 3.47 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.01 Modify | 0.00055623 | 0.00055623 | 0.00055623 | 0.0 | 0.07 Other | | 0.06608 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 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 : 920403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920403 -410.35182 -410.35182 172.75128 2.6012153 164.56322 351.0894 -410.35182 0 920500 -410.35243 -410.35243 -1.3039471 1.8867503 -4.2236448 -1.5749469 -410.35243 0 920600 -410.35243 -410.35243 -0.32887128 -0.54947801 0.40194451 -0.83908035 -410.35243 0 920700 -410.35243 -410.35243 -0.48963792 -0.29386254 -0.46942833 -0.7056229 -410.35243 0 920800 -410.35243 -410.35243 -0.030967928 0.012217118 -0.29429185 0.18917095 -410.35243 0 920900 -410.35243 -410.35243 0.0033955381 0.0047696626 0.0032528867 0.002164065 -410.35243 0 921000 -410.35243 -410.35243 -5.0721081e-06 3.0612039e-05 1.5757012e-05 -6.1585375e-05 -410.35243 0 921100 -410.35243 -410.35243 -2.9915613e-06 -2.9997912e-06 -3.8146744e-06 -2.1602183e-06 -410.35243 0 921200 -410.35243 -410.35243 9.2332424e-08 4.3426104e-08 1.2319973e-07 1.1037144e-07 -410.35243 0 921211 -410.35243 -410.35243 -1.1136002e-08 -9.2238053e-09 -1.148769e-08 -1.2696511e-08 -410.35243 0 Loop time of 0.615145 on 1 procs for 808 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 = -410.351821883 -410.3524306 -410.3524306 Force two-norm initial, final = 0.346661 2.06423e-11 Force max component initial, final = 0.300322 1.08605e-11 Final line search alpha, max atom move = 1 1.08605e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52307 | 0.52307 | 0.52307 | 0.0 | 85.03 Neigh | 0.013258 | 0.013258 | 0.013258 | 0.0 | 2.16 Comm | 0.019072 | 0.019072 | 0.019072 | 0.0 | 3.10 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.12 Other | | 0.05886 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 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 : 921211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921211 -410.32909 -410.32909 150.08085 77.812634 103.59045 268.83948 -410.32909 0 921300 -410.32941 -410.32941 -4.2774594 -4.7374493 -1.6220579 -6.4728709 -410.32941 0 921400 -410.32941 -410.32941 -1.0767117 -0.73559157 -0.72073969 -1.7738038 -410.32941 0 921500 -410.32941 -410.32941 -0.7795377 -1.5027308 -0.36817078 -0.46771153 -410.32941 0 921600 -410.32941 -410.32941 0.10425406 0.10733791 0.11545855 0.089965721 -410.32941 0 921700 -410.32941 -410.32941 0.00068144468 -0.005589822 0.01068635 -0.0030521943 -410.32941 0 921800 -410.32941 -410.32941 4.54899e-06 1.1646143e-06 2.3046583e-06 1.0177697e-05 -410.32941 0 921801 -410.32941 -410.32941 -3.7185483e-05 -3.647469e-05 -4.5879274e-05 -2.9202486e-05 -410.32941 0 Loop time of 0.495451 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 = -410.3290882 -410.329409023 -410.329409023 Force two-norm initial, final = 0.264859 5.88083e-08 Force max component initial, final = 0.229995 3.92555e-08 Final line search alpha, max atom move = 1 3.92555e-08 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4182 | 0.4182 | 0.4182 | 0.0 | 84.41 Neigh | 0.012909 | 0.012909 | 0.012909 | 0.0 | 2.61 Comm | 0.01548 | 0.01548 | 0.01548 | 0.0 | 3.12 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.12 Other | | 0.04814 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 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 : 921801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921801 -410.31781 -410.31781 83.30902 64.001294 35.643992 150.28177 -410.31781 0 921900 -410.31789 -410.31789 -2.528715 0.16367736 -4.14182 -3.6080023 -410.31789 0 922000 -410.31789 -410.31789 -1.1231927 0.47739606 -1.2782911 -2.5686831 -410.31789 0 922100 -410.31789 -410.31789 -0.25107506 0.042453815 -0.28597488 -0.50970412 -410.31789 0 922200 -410.31789 -410.31789 0.0095847972 -0.00096981288 0.027669499 0.0020547053 -410.31789 0 922300 -410.31789 -410.31789 9.1772997e-05 0.0013562003 -0.00086398794 -0.00021689334 -410.31789 0 922400 -410.31789 -410.31789 3.7456328e-06 3.310995e-06 4.0267931e-06 3.8991104e-06 -410.31789 0 922500 -410.31789 -410.31789 -6.0021602e-08 -5.6124943e-08 -5.2086643e-08 -7.1853221e-08 -410.31789 0 922537 -410.31789 -410.31789 -1.1601271e-09 -1.0616494e-09 -2.1526872e-09 -2.6604488e-10 -410.31789 0 Loop time of 0.641097 on 1 procs for 736 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 = -410.317805115 -410.317885423 -410.317885423 Force two-norm initial, final = 0.146566 3.68709e-12 Force max component initial, final = 0.128582 1.84202e-12 Final line search alpha, max atom move = 1 1.84202e-12 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53098 | 0.53098 | 0.53098 | 0.0 | 82.82 Neigh | 0.0067873 | 0.0067873 | 0.0067873 | 0.0 | 1.06 Comm | 0.017184 | 0.017184 | 0.017184 | 0.0 | 2.68 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.02 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.11 Other | | 0.08533 | | | 13.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 922537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922537 -410.31849 -410.31849 -8.7217892 -1.7221849 -35.425231 10.982048 -410.31849 0 922600 -410.3185 -410.3185 0.21641971 -0.62630977 -2.9272745 4.2028434 -410.3185 0 922700 -410.3185 -410.3185 -0.092771667 -0.86736774 0.52556177 0.063490967 -410.3185 0 922800 -410.3185 -410.3185 -0.0080167078 -0.074577891 -0.049495775 0.10002354 -410.3185 0 922900 -410.3185 -410.3185 0.0016490395 0.011019028 -0.010340046 0.004268136 -410.3185 0 923000 -410.3185 -410.3185 3.1666935e-05 0.00030889988 -0.0002118157 -2.0833768e-06 -410.3185 0 923100 -410.3185 -410.3185 -3.6183963e-08 -1.9505766e-07 2.3061846e-08 6.3443922e-08 -410.3185 0 923113 -410.3185 -410.3185 -2.2852852e-08 -2.5918563e-08 -2.5310468e-08 -1.7329524e-08 -410.3185 0 Loop time of 0.431185 on 1 procs for 576 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.318485056 -410.318503627 -410.318503627 Force two-norm initial, final = 0.0378096 4.11555e-11 Force max component initial, final = 0.030312 2.21773e-11 Final line search alpha, max atom move = 1 2.21773e-11 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37272 | 0.37272 | 0.37272 | 0.0 | 86.44 Neigh | 0.0030754 | 0.0030754 | 0.0030754 | 0.0 | 0.71 Comm | 0.013065 | 0.013065 | 0.013065 | 0.0 | 3.03 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.03 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.11 Other | | 0.04172 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 923113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923113 -410.33006 -410.33006 -91.126264 -40.79453 -102.24495 -130.33931 -410.33006 0 923200 -410.33023 -410.33023 -0.7001243 0.67244649 -1.260349 -1.5124704 -410.33023 0 923300 -410.33023 -410.33023 -0.0042574775 -0.015259496 0.047044095 -0.044557032 -410.33023 0 923350 -410.33023 -410.33023 -0.023591658 -0.091247821 0.01746581 0.0030070376 -410.33023 0 Loop time of 0.272527 on 1 procs for 237 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 = -410.330055421 -410.330228761 -410.330228761 Force two-norm initial, final = 0.157096 8.72274e-05 Force max component initial, final = 0.111525 7.80721e-05 Final line search alpha, max atom move = 1 7.80721e-05 Iterations, force evaluations = 237 474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24389 | 0.24389 | 0.24389 | 0.0 | 89.49 Neigh | 0.0056126 | 0.0056126 | 0.0056126 | 0.0 | 2.06 Comm | 0.005646 | 0.005646 | 0.005646 | 0.0 | 2.07 Output | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.01 Modify | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.08 Other | | 0.01711 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3605 ave 3605 max 3605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 923350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923350 -410.35069 -410.35069 -142.82292 -4.7493032 -161.42204 -262.29741 -410.35069 0 923400 -410.35115 -410.35115 -0.52310404 -7.3718053 -0.75574991 6.5582431 -410.35115 0 923500 -410.35116 -410.35116 0.028326347 -0.1405736 -0.54617209 0.77172473 -410.35116 0 923600 -410.35116 -410.35116 -0.0300507 -0.28559764 -0.23530084 0.43074638 -410.35116 0 923700 -410.35116 -410.35116 -0.30716183 0.05845516 0.078335937 -1.0582766 -410.35116 0 923800 -410.35116 -410.35116 -0.03160716 -0.0074190083 -0.077224089 -0.010178383 -410.35116 0 923900 -410.35116 -410.35116 0.00018230298 0.00017654887 0.0005654796 -0.00019511954 -410.35116 0 924000 -410.35116 -410.35116 1.5456934e-07 -2.5683478e-06 1.2363182e-06 1.7957376e-06 -410.35116 0 924100 -410.35116 -410.35116 -1.2884033e-08 -1.3310824e-07 8.2423746e-07 -7.2978132e-07 -410.35116 0 924145 -410.35116 -410.35116 -6.2155791e-09 -5.7376154e-09 -4.6414282e-09 -8.2676935e-09 -410.35116 0 Loop time of 0.935557 on 1 procs for 795 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 = -410.35068537 -410.351159233 -410.351159233 Force two-norm initial, final = 0.278526 1.11019e-11 Force max component initial, final = 0.22442 7.07375e-12 Final line search alpha, max atom move = 1 7.07375e-12 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79828 | 0.79828 | 0.79828 | 0.0 | 85.33 Neigh | 0.023798 | 0.023798 | 0.023798 | 0.0 | 2.54 Comm | 0.035441 | 0.035441 | 0.035441 | 0.0 | 3.79 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.02 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.08 Other | | 0.07707 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 924145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924145 -410.37856 -410.37856 -168.71605 87.487526 -215.20989 -378.42578 -410.37856 0 924200 -410.37936 -410.37936 -4.3702241 -11.98659 17.668247 -18.792329 -410.37936 0 924300 -410.37939 -410.37939 -2.5464567 -2.9696667 -2.0511583 -2.618545 -410.37939 0 924400 -410.37939 -410.37939 -0.64005425 -0.79293033 -0.45284148 -0.67439093 -410.37939 0 924500 -410.37939 -410.37939 0.0021965993 -0.03254475 0.19774342 -0.15860887 -410.37939 0 924600 -410.37939 -410.37939 0.35903002 0.17532999 0.58088568 0.32087437 -410.37939 0 924700 -410.37939 -410.37939 -0.0027252007 0.066409041 0.25202623 -0.32661087 -410.37939 0 924800 -410.37939 -410.37939 0.0011880139 0.062830951 -0.025399317 -0.033867593 -410.37939 0 924900 -410.37939 -410.37939 -0.00072816583 -0.019457342 0.013006195 0.0042666488 -410.37939 0 925000 -410.37939 -410.37939 -0.00040576641 -0.002608097 -0.00013001727 0.001520815 -410.37939 0 925100 -410.37939 -410.37939 -3.0996605e-06 -5.6438246e-06 9.1683229e-07 -4.5719892e-06 -410.37939 0 925200 -410.37939 -410.37939 -1.02255e-08 -9.0333805e-07 7.0389509e-07 1.6876646e-07 -410.37939 0 925272 -410.37939 -410.37939 5.9306583e-09 2.3068518e-08 3.1577358e-08 -3.6853901e-08 -410.37939 0 Loop time of 1.07467 on 1 procs for 1127 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.378555793 -410.37939117 -410.37939117 Force two-norm initial, final = 0.396416 5.30976e-11 Force max component initial, final = 0.323742 3.15297e-11 Final line search alpha, max atom move = 1 3.15297e-11 Iterations, force evaluations = 1127 2254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90495 | 0.90495 | 0.90495 | 0.0 | 84.21 Neigh | 0.03212 | 0.03212 | 0.03212 | 0.0 | 2.99 Comm | 0.030576 | 0.030576 | 0.030576 | 0.0 | 2.85 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.02 Modify | 0.0010777 | 0.0010777 | 0.0010777 | 0.0 | 0.10 Other | | 0.1057 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 925272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925272 -410.41153 -410.41153 -179.3342 188.49426 -265.51519 -460.98165 -410.41153 0 925300 -410.41254 -410.41254 37.15094 59.231133 56.666131 -4.4444444 -410.41254 0 925400 -410.41267 -410.41267 1.2038299 10.398183 -9.1153234 2.3286302 -410.41267 0 925500 -410.41267 -410.41267 -0.3203624 -0.29106914 -0.75394203 0.083923973 -410.41267 0 925600 -410.41267 -410.41267 -0.28884282 0.060236874 -0.11493145 -0.8118339 -410.41267 0 925700 -410.41267 -410.41267 0.00019601869 -0.0023724934 0.0037451312 -0.00078458181 -410.41267 0 925800 -410.41267 -410.41267 2.3901425e-05 1.0785188e-05 -3.5235253e-06 6.4442611e-05 -410.41267 0 925900 -410.41267 -410.41267 -1.4743344e-06 9.390477e-07 -4.5046673e-06 -8.5738367e-07 -410.41267 0 926000 -410.41267 -410.41267 7.1911149e-09 1.5873618e-08 -5.902881e-09 1.1602608e-08 -410.41267 0 926058 -410.41267 -410.41267 -2.3430377e-09 3.3289823e-09 -3.6566069e-08 2.6207973e-08 -410.41267 0 Loop time of 0.981287 on 1 procs for 786 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.411533753 -410.412674861 -410.412674861 Force two-norm initial, final = 0.499064 4.06183e-11 Force max component initial, final = 0.394313 3.12762e-11 Final line search alpha, max atom move = 1 3.12762e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72591 | 0.72591 | 0.72591 | 0.0 | 73.98 Neigh | 0.068198 | 0.068198 | 0.068198 | 0.0 | 6.95 Comm | 0.067697 | 0.067697 | 0.067697 | 0.0 | 6.90 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.08 Other | | 0.1185 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 92 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 : 926058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926058 -410.44609 -410.44609 -174.2332 267.62853 -310.39723 -479.9309 -410.44609 0 926100 -410.44726 -410.44726 12.881677 5.9262105 8.1547902 24.56403 -410.44726 0 926200 -410.4473 -410.4473 -0.17446865 0.52163594 -2.4094547 1.3644128 -410.4473 0 926300 -410.4473 -410.4473 0.0076977149 -0.0061207991 -0.00012294725 0.029336891 -410.4473 0 926400 -410.4473 -410.4473 5.207302e-05 -0.002363942 0.0023190506 0.00020111049 -410.4473 0 926500 -410.4473 -410.4473 8.7218358e-09 1.0145878e-07 9.5513465e-08 -1.7080674e-07 -410.4473 0 926552 -410.4473 -410.4473 2.2918721e-08 4.4353147e-08 4.0527559e-08 -1.6124543e-08 -410.4473 0 Loop time of 0.516009 on 1 procs for 494 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 = -410.446092265 -410.447300865 -410.447300865 Force two-norm initial, final = 0.5543 5.34433e-11 Force max component initial, final = 0.410459 3.79169e-11 Final line search alpha, max atom move = 1 3.79169e-11 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4072 | 0.4072 | 0.4072 | 0.0 | 78.91 Neigh | 0.03716 | 0.03716 | 0.03716 | 0.0 | 7.20 Comm | 0.013663 | 0.013663 | 0.013663 | 0.0 | 2.65 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.0004952 | 0.0004952 | 0.0004952 | 0.0 | 0.10 Other | | 0.05739 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 926552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926552 -410.47651 -410.47651 -143.20862 322.78513 -344.32973 -408.08126 -410.47651 0 926600 -410.47738 -410.47738 2.861921 2.3046752 -3.0541797 9.3352676 -410.47738 0 926700 -410.47742 -410.47742 -2.5438328 -0.75631237 -4.134843 -2.7403429 -410.47742 0 926800 -410.47742 -410.47742 -1.1890297 -0.26021196 -1.9166219 -1.3902552 -410.47742 0 926900 -410.47742 -410.47742 -0.83240324 -0.064981702 -1.1799133 -1.2523147 -410.47742 0 927000 -410.47742 -410.47742 0.010349887 0.049103784 0.060001127 -0.078055248 -410.47742 0 927100 -410.47742 -410.47742 0.0060114774 -0.0022041506 -0.0053498964 0.025588479 -410.47742 0 927200 -410.47742 -410.47742 -0.0024290904 0.00031003651 -0.0064809302 -0.0011163775 -410.47742 0 927300 -410.47742 -410.47742 0.00015885921 0.0005662582 0.00012829296 -0.00021797352 -410.47742 0 927400 -410.47742 -410.47742 3.7072012e-08 1.5695452e-07 -1.0022914e-07 5.4490647e-08 -410.47742 0 927487 -410.47742 -410.47742 5.5350894e-09 8.5896861e-09 3.6039723e-09 4.4116099e-09 -410.47742 0 Loop time of 1.15514 on 1 procs for 935 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 = -410.476508335 -410.477420844 -410.477420844 Force two-norm initial, final = 0.544096 1.05246e-11 Force max component initial, final = 0.348957 7.34191e-12 Final line search alpha, max atom move = 1 7.34191e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96114 | 0.96114 | 0.96114 | 0.0 | 83.21 Neigh | 0.031081 | 0.031081 | 0.031081 | 0.0 | 2.69 Comm | 0.027548 | 0.027548 | 0.027548 | 0.0 | 2.38 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.02 Modify | 0.0010526 | 0.0010526 | 0.0010526 | 0.0 | 0.09 Other | | 0.1341 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 927487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927487 -410.49521 -410.49521 -79.249704 358.7054 -361.23212 -235.22239 -410.49521 0 927500 -410.49554 -410.49554 29.155044 8.6425238 13.805164 65.017442 -410.49554 0 927600 -410.4956 -410.4956 0.16860902 2.4092241 -0.085429277 -1.8179677 -410.4956 0 927700 -410.4956 -410.4956 2.1091732 1.8858621 2.6570696 1.784588 -410.4956 0 927800 -410.49561 -410.49561 -0.33966855 -0.083160789 -0.026441756 -0.9094031 -410.49561 0 927900 -410.49561 -410.49561 -0.063241942 -0.0064162909 -0.038625311 -0.14468423 -410.49561 0 928000 -410.49561 -410.49561 0.67182749 0.59204448 0.5730825 0.85035549 -410.49561 0 928100 -410.49561 -410.49561 0.075068604 0.18091552 0.11559383 -0.071303533 -410.49561 0 928200 -410.49561 -410.49561 -0.014165067 -0.012920702 -0.011855623 -0.017718875 -410.49561 0 928300 -410.49561 -410.49561 2.5693914e-05 -0.00086007162 0.00097527819 -3.812483e-05 -410.49561 0 928400 -410.49561 -410.49561 3.2923527e-08 -3.6188708e-08 -4.2409778e-08 1.7736907e-07 -410.49561 0 928500 -410.49561 -410.49561 1.1719696e-08 -7.1201502e-09 -3.7627186e-10 4.265551e-08 -410.49561 0 928571 -410.49561 -410.49561 6.9032981e-09 1.047173e-08 4.2196648e-09 6.0184993e-09 -410.49561 0 Loop time of 1.37804 on 1 procs for 1084 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 = -410.495208387 -410.495605713 -410.495605713 Force two-norm initial, final = 0.483816 1.23304e-11 Force max component initial, final = 0.308857 8.94979e-12 Final line search alpha, max atom move = 1 8.94979e-12 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1639 | 1.1639 | 1.1639 | 0.0 | 84.46 Neigh | 0.02636 | 0.02636 | 0.02636 | 0.0 | 1.91 Comm | 0.038038 | 0.038038 | 0.038038 | 0.0 | 2.76 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.00099206 | 0.00099206 | 0.00099206 | 0.0 | 0.07 Other | | 0.1485 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 928571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928571 -410.49437 -410.49437 13.578966 368.31116 -356.67333 29.099062 -410.49437 0 928600 -410.4945 -410.4945 -0.58574719 -3.3559006 0.005986181 1.5926728 -410.4945 0 928700 -410.49451 -410.49451 -0.35384783 -1.6497064 0.5868783 0.0012846207 -410.49451 0 928800 -410.49451 -410.49451 -0.022959903 -0.030756314 -0.0010948075 -0.037028588 -410.49451 0 928900 -410.49451 -410.49451 0.010969365 0.01628527 0.008911135 0.0077116893 -410.49451 0 929000 -410.49451 -410.49451 1.8667276e-07 1.1518744e-07 1.8729303e-07 2.575378e-07 -410.49451 0 929043 -410.49451 -410.49451 -4.3709645e-09 -5.0921456e-09 -4.8415708e-09 -3.1791772e-09 -410.49451 0 Loop time of 0.527072 on 1 procs for 472 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.49437154 -410.494510504 -410.494510504 Force two-norm initial, final = 0.439706 1.03954e-11 Force max component initial, final = 0.314888 4.35225e-12 Final line search alpha, max atom move = 1 4.35225e-12 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45573 | 0.45573 | 0.45573 | 0.0 | 86.46 Neigh | 0.022931 | 0.022931 | 0.022931 | 0.0 | 4.35 Comm | 0.011812 | 0.011812 | 0.011812 | 0.0 | 2.24 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.08 Other | | 0.03607 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 929043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929043 -410.46839 -410.46839 124.42091 345.3878 -329.07615 356.95108 -410.46839 0 929100 -410.46909 -410.46909 -7.0053286 11.607042 -37.438523 4.8154957 -410.46909 0 929200 -410.46912 -410.46912 2.0409962 -1.1154639 3.3299428 3.9085097 -410.46912 0 929300 -410.46912 -410.46912 0.58206934 3.4859724 -2.1892798 0.44951532 -410.46912 0 929400 -410.46912 -410.46912 -2.0647215 -2.9923055 -1.2646513 -1.9372075 -410.46912 0 929500 -410.46912 -410.46912 -0.028572851 0.027158744 -0.0010589909 -0.11181831 -410.46912 0 929600 -410.46912 -410.46912 -0.0017224728 -0.0013240529 -0.0021321374 -0.0017112282 -410.46912 0 929700 -410.46912 -410.46912 -0.00032298689 -0.00036368688 -0.00044821992 -0.00015705387 -410.46912 0 929800 -410.46912 -410.46912 -1.8258675e-08 -7.32347e-07 -9.8499689e-07 1.6625679e-06 -410.46912 0 929838 -410.46912 -410.46912 -4.3564234e-10 7.0214872e-09 3.5560062e-10 -8.6840149e-09 -410.46912 0 Loop time of 0.641146 on 1 procs for 795 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.468394706 -410.46912207 -410.46912207 Force two-norm initial, final = 0.518572 1.72182e-11 Force max component initial, final = 0.305179 7.42381e-12 Final line search alpha, max atom move = 1 7.42381e-12 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52043 | 0.52043 | 0.52043 | 0.0 | 81.17 Neigh | 0.037949 | 0.037949 | 0.037949 | 0.0 | 5.92 Comm | 0.020976 | 0.020976 | 0.020976 | 0.0 | 3.27 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.03 Modify | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 0.11 Other | | 0.0609 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3596 ave 3596 max 3596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 929838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929838 -410.41617 -410.41617 235.47446 289.71304 -281.45004 698.16038 -410.41617 0 929900 -410.41851 -410.41851 25.47762 -2.0646038 41.988819 36.508646 -410.41851 0 930000 -410.41857 -410.41857 -4.4376765 -2.2738807 -7.8267126 -3.2124361 -410.41857 0 930100 -410.41857 -410.41857 0.02039539 0.083151308 0.11595663 -0.13792177 -410.41857 0 930200 -410.41857 -410.41857 -0.0077078523 -0.0076492087 -0.0073993874 -0.008074961 -410.41857 0 930300 -410.41857 -410.41857 -1.6219905e-07 6.7160133e-06 5.3180536e-06 -1.2520664e-05 -410.41857 0 930400 -410.41857 -410.41857 -1.4154152e-08 5.591246e-08 -4.4150486e-08 -5.4224431e-08 -410.41857 0 930438 -410.41857 -410.41857 -1.0083478e-08 -3.9592074e-08 7.2664857e-09 2.0751556e-09 -410.41857 0 Loop time of 0.476741 on 1 procs for 600 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.41617318 -410.41856922 -410.41856922 Force two-norm initial, final = 0.715076 3.55996e-11 Force max component initial, final = 0.59696 3.38564e-11 Final line search alpha, max atom move = 1 3.38564e-11 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39042 | 0.39042 | 0.39042 | 0.0 | 81.89 Neigh | 0.024683 | 0.024683 | 0.024683 | 0.0 | 5.18 Comm | 0.015711 | 0.015711 | 0.015711 | 0.0 | 3.30 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.11 Other | | 0.04528 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15637 ave 15637 max 15637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15637 Ave neighs/atom = 134.802 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 : 930438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930438 -410.34151 -410.34151 324.63083 206.95726 -220.5696 987.50483 -410.34151 0 930500 -410.34593 -410.34593 -36.607279 -29.923679 26.641199 -106.53936 -410.34593 0 930600 -410.34614 -410.34614 0.42205423 -1.1410837 0.46457522 1.9426712 -410.34614 0 930700 -410.34614 -410.34614 0.31444875 -0.38934018 3.3801802 -2.0474938 -410.34614 0 930800 -410.34615 -410.34615 -0.027904576 0.03326944 0.0283867 -0.14536987 -410.34615 0 930900 -410.34615 -410.34615 0.08777783 0.093838942 0.10624019 0.063254353 -410.34615 0 930924 -410.34615 -410.34615 0.015123485 0.021997577 0.0066428642 0.016730013 -410.34615 0 Loop time of 0.386198 on 1 procs for 486 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 = -410.341507077 -410.346145045 -410.346145045 Force two-norm initial, final = 0.924306 2.44278e-05 Force max component initial, final = 0.844527 1.88181e-05 Final line search alpha, max atom move = 1 1.88181e-05 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30616 | 0.30616 | 0.30616 | 0.0 | 79.28 Neigh | 0.031253 | 0.031253 | 0.031253 | 0.0 | 8.09 Comm | 0.01318 | 0.01318 | 0.01318 | 0.0 | 3.41 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.0004096 | 0.0004096 | 0.0004096 | 0.0 | 0.11 Other | | 0.0351 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 930924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930924 -410.25092 -410.25092 377.06007 108.28851 -155.79879 1178.6905 -410.25092 0 931000 -410.25744 -410.25744 -12.734384 -8.9969781 -20.259946 -8.9462273 -410.25744 0 931100 -410.25748 -410.25748 0.40229045 1.2022613 -0.75523007 0.75984017 -410.25748 0 931200 -410.25748 -410.25748 -0.16237033 -0.4343593 -0.014866771 -0.037884927 -410.25748 0 931300 -410.25748 -410.25748 0.0981322 -0.11966801 0.018749976 0.39531464 -410.25748 0 931400 -410.25748 -410.25748 0.0090079947 0.0067933982 0.0019986465 0.01823194 -410.25748 0 931500 -410.25748 -410.25748 0.00034294868 -0.0016784937 0.001875777 0.00083156272 -410.25748 0 931600 -410.25748 -410.25748 1.9111544e-05 9.5669632e-06 3.7360124e-05 1.0407544e-05 -410.25748 0 931700 -410.25748 -410.25748 -8.3195965e-09 -3.5491541e-08 -3.4436733e-08 4.4969484e-08 -410.25748 0 931796 -410.25748 -410.25748 4.6524018e-09 8.6418851e-09 -1.7058933e-09 7.0212136e-09 -410.25748 0 Loop time of 0.721629 on 1 procs for 872 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 = -410.250923434 -410.257481942 -410.257481942 Force two-norm initial, final = 1.07472 1.33238e-11 Force max component initial, final = 1.0083 7.39581e-12 Final line search alpha, max atom move = 1 7.39581e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60228 | 0.60228 | 0.60228 | 0.0 | 83.46 Neigh | 0.029583 | 0.029583 | 0.029583 | 0.0 | 4.10 Comm | 0.022711 | 0.022711 | 0.022711 | 0.0 | 3.15 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00082755 | 0.00082755 | 0.00082755 | 0.0 | 0.11 Other | | 0.06606 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 931796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931796 -410.15106 -410.15106 401.36503 15.988575 -93.63737 1281.7439 -410.15106 0 931800 -410.15477 -410.15477 -940.18275 -1679.7471 -1672.7607 531.95956 -410.15477 0 931900 -410.15876 -410.15876 1.586497 2.5740953 -2.0520814 4.2374771 -410.15876 0 932000 -410.15878 -410.15878 -0.28171906 -0.54797238 1.6979481 -1.9951329 -410.15878 0 932100 -410.15878 -410.15878 -0.0056374417 0.070287186 -0.0073172782 -0.079882232 -410.15878 0 932200 -410.15878 -410.15878 -0.0027643976 -0.0034698603 -0.0024992145 -0.0023241181 -410.15878 0 932300 -410.15878 -410.15878 -5.120773e-08 -4.2847456e-08 -4.494347e-08 -6.5832265e-08 -410.15878 0 932400 -410.15878 -410.15878 2.0829425e-08 1.2239977e-08 5.9584052e-08 -9.3357538e-09 -410.15878 0 932438 -410.15878 -410.15878 1.8526267e-08 2.2917727e-08 2.6407541e-08 6.2535343e-09 -410.15878 0 Loop time of 0.514371 on 1 procs for 642 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 = -410.151055685 -410.158781342 -410.158781342 Force two-norm initial, final = 1.16117 3.107e-11 Force max component initial, final = 1.09678 2.26049e-11 Final line search alpha, max atom move = 1 2.26049e-11 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42025 | 0.42025 | 0.42025 | 0.0 | 81.70 Neigh | 0.027799 | 0.027799 | 0.027799 | 0.0 | 5.40 Comm | 0.016988 | 0.016988 | 0.016988 | 0.0 | 3.30 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.03 Modify | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.12 Other | | 0.04858 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 932438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932438 -410.04809 -410.04809 418.85781 -44.64786 -37.403011 1338.6243 -410.04809 0 932500 -410.05616 -410.05616 -18.383326 -0.41687742 -27.906704 -26.826396 -410.05616 0 932600 -410.05634 -410.05634 2.9309839 -1.375682 4.6469601 5.5216737 -410.05634 0 932700 -410.05634 -410.05634 1.1153566 2.0731628 0.023300713 1.2496064 -410.05634 0 932800 -410.05634 -410.05634 -0.13699849 -0.22227933 -0.12239347 -0.066322674 -410.05634 0 932900 -410.05634 -410.05634 -0.0080785269 -0.087353274 0.061791221 0.0013264717 -410.05634 0 933000 -410.05634 -410.05634 0.00040779857 -4.59735e-05 0.00062813868 0.00064123053 -410.05634 0 933100 -410.05634 -410.05634 -2.8292575e-07 -1.5480237e-07 -4.4446506e-08 -6.4952836e-07 -410.05634 0 933118 -410.05634 -410.05634 -7.6737956e-09 7.5722508e-08 3.4253385e-08 -1.3299728e-07 -410.05634 0 Loop time of 0.534733 on 1 procs for 680 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 = -410.048094459 -410.056336558 -410.056336558 Force two-norm initial, final = 1.21101 1.65433e-10 Force max component initial, final = 1.14582 1.13817e-10 Final line search alpha, max atom move = 1 1.13817e-10 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43845 | 0.43845 | 0.43845 | 0.0 | 81.99 Neigh | 0.027392 | 0.027392 | 0.027392 | 0.0 | 5.12 Comm | 0.017635 | 0.017635 | 0.017635 | 0.0 | 3.30 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.12 Other | | 0.05047 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 933118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933118 -409.94809 -409.94809 432.32246 -70.588527 6.7551113 1360.8008 -409.94809 0 933200 -409.9562 -409.9562 -2.8811499 14.393011 -4.4795874 -18.556874 -409.9562 0 933300 -409.95624 -409.95624 -5.2291049 -6.9966428 -8.606699 -0.083972923 -409.95624 0 933400 -409.95625 -409.95625 -2.5301535 -2.6375537 -2.5479267 -2.4049799 -409.95625 0 933500 -409.95625 -409.95625 0.18270109 1.3819065 0.05524921 -0.88905247 -409.95625 0 933600 -409.95625 -409.95625 0.013436648 -0.064827666 -0.14840015 0.25353776 -409.95625 0 933700 -409.95625 -409.95625 -0.00048090662 -0.0033235006 0.00094089492 0.00093988583 -409.95625 0 933800 -409.95625 -409.95625 -5.9207096e-05 -6.3320335e-05 -9.1798886e-05 -2.2502066e-05 -409.95625 0 933873 -409.95625 -409.95625 -1.023701e-08 1.7378357e-07 -1.5403869e-07 -5.0455911e-08 -409.95625 0 Loop time of 0.591757 on 1 procs for 755 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.9480878 -409.956250695 -409.956250695 Force two-norm initial, final = 1.22889 2.71619e-10 Force max component initial, final = 1.1652 1.48889e-10 Final line search alpha, max atom move = 1 1.48889e-10 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49063 | 0.49063 | 0.49063 | 0.0 | 82.91 Neigh | 0.025156 | 0.025156 | 0.025156 | 0.0 | 4.25 Comm | 0.019311 | 0.019311 | 0.019311 | 0.0 | 3.26 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 0.12 Other | | 0.05582 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3605 ave 3605 max 3605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 933873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933873 -409.85598 -409.85598 422.64637 -86.306188 29.664157 1324.5811 -409.85598 0 933900 -409.86299 -409.86299 -14.771501 -60.468755 -2.0388642 18.193116 -409.86299 0 934000 -409.86337 -409.86337 -2.8277823 -6.7564919 2.6926641 -4.4195189 -409.86337 0 934100 -409.86338 -409.86338 -0.80317076 -1.9042046 0.8534005 -1.3587082 -409.86338 0 934200 -409.86338 -409.86338 -1.0695623 -1.1549152 -1.9701769 -0.083594755 -409.86338 0 934300 -409.86338 -409.86338 0.08935946 -0.35405471 0.38254332 0.23958977 -409.86338 0 934400 -409.86338 -409.86338 0.04190376 0.01775421 0.07494519 0.033011881 -409.86338 0 934500 -409.86338 -409.86338 0.0058468444 0.0039610113 0.0025308241 0.011048698 -409.86338 0 934600 -409.86338 -409.86338 0.00015475867 0.0011457064 -0.00048948805 -0.00019194238 -409.86338 0 934700 -409.86338 -409.86338 1.3281658e-05 1.2618959e-05 1.296129e-05 1.4264723e-05 -409.86338 0 934800 -409.86338 -409.86338 2.1426228e-08 3.2016551e-08 1.306186e-08 1.9200273e-08 -409.86338 0 934846 -409.86338 -409.86338 -2.0620183e-09 -8.10733e-10 -2.6475745e-09 -2.7277475e-09 -409.86338 0 Loop time of 0.737058 on 1 procs for 973 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.855979976 -409.86337902 -409.86337902 Force two-norm initial, final = 1.19417 3.62118e-12 Force max component initial, final = 1.13459 2.33616e-12 Final line search alpha, max atom move = 1 2.33616e-12 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62052 | 0.62052 | 0.62052 | 0.0 | 84.19 Neigh | 0.022125 | 0.022125 | 0.022125 | 0.0 | 3.00 Comm | 0.02355 | 0.02355 | 0.02355 | 0.0 | 3.20 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00087428 | 0.00087428 | 0.00087428 | 0.0 | 0.12 Other | | 0.06981 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 934846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934846 -409.8751 -409.8751 -62.82613 -18.263889 30.136735 -200.35124 -409.8751 0 934900 -409.87524 -409.87524 2.5597916 2.8704282 2.4844137 2.3245328 -409.87524 0 935000 -409.87524 -409.87524 -0.43930071 -0.40445597 -0.75565468 -0.15779148 -409.87524 0 935100 -409.87524 -409.87524 -1.0525867 -0.93839944 -0.95648816 -1.2628725 -409.87524 0 935200 -409.87524 -409.87524 -0.5183009 -0.42459865 -0.70537382 -0.42493024 -409.87524 0 935300 -409.87524 -409.87524 -0.032335416 -0.038281502 -0.043596359 -0.015128388 -409.87524 0 935315 -409.87524 -409.87524 -0.0039970085 0.00040165586 0.0027275934 -0.015120275 -409.87524 0 Loop time of 0.337243 on 1 procs for 469 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 = -409.875098855 -409.875238943 -409.875238943 Force two-norm initial, final = 0.179713 2.07078e-05 Force max component initial, final = 0.171677 1.29566e-05 Final line search alpha, max atom move = 1 1.29566e-05 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28519 | 0.28519 | 0.28519 | 0.0 | 84.57 Neigh | 0.0081728 | 0.0081728 | 0.0081728 | 0.0 | 2.42 Comm | 0.011003 | 0.011003 | 0.011003 | 0.0 | 3.26 Output | 8.1539e-05 | 8.1539e-05 | 8.1539e-05 | 0.0 | 0.02 Modify | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.11 Other | | 0.03241 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 935315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935315 -409.78599 -409.78599 364.80174 -128.55345 21.1543 1201.8044 -409.78599 0 935400 -409.7919 -409.7919 -0.46249564 21.286332 2.3685355 -25.042354 -409.7919 0 935500 -409.79193 -409.79193 -0.76744145 -0.4576216 -1.0034834 -0.84121938 -409.79193 0 935600 -409.79193 -409.79193 0.031414613 -0.52879586 -0.34524706 0.96828676 -409.79193 0 935700 -409.79193 -409.79193 0.45226665 0.72364517 0.23553766 0.39761711 -409.79193 0 935800 -409.79193 -409.79193 0.1818583 0.16267149 0.22379058 0.15911282 -409.79193 0 935900 -409.79193 -409.79193 0.077781613 0.058163533 0.15262744 0.022553866 -409.79193 0 936000 -409.79193 -409.79193 0.084933228 0.17049564 -0.089342888 0.17364693 -409.79193 0 936100 -409.79193 -409.79193 -0.058177167 0.080582573 -0.024996808 -0.23011727 -409.79193 0 936200 -409.79193 -409.79193 0.00038153287 0.0054654386 -0.0016097512 -0.0027110888 -409.79193 0 936300 -409.79193 -409.79193 -1.9232607e-05 -0.00016014666 0.00057805555 -0.00047560671 -409.79193 0 936400 -409.79193 -409.79193 -1.6900001e-05 -4.7836586e-05 -5.2329572e-05 4.9466155e-05 -409.79193 0 936471 -409.79193 -409.79193 4.3253435e-09 9.5632195e-10 5.7158648e-09 6.3038437e-09 -409.79193 0 Loop time of 0.913898 on 1 procs for 1156 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.785986391 -409.791933388 -409.791933388 Force two-norm initial, final = 1.08536 1.69672e-11 Force max component initial, final = 1.02974 5.40057e-12 Final line search alpha, max atom move = 1 5.40057e-12 Iterations, force evaluations = 1156 2312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76098 | 0.76098 | 0.76098 | 0.0 | 83.27 Neigh | 0.031486 | 0.031486 | 0.031486 | 0.0 | 3.45 Comm | 0.030268 | 0.030268 | 0.030268 | 0.0 | 3.31 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.02 Modify | 0.0010424 | 0.0010424 | 0.0010424 | 0.0 | 0.11 Other | | 0.08991 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 936471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936471 -409.71486 -409.71486 307.92239 -144.8431 15.010076 1053.6002 -409.71486 0 936500 -409.71904 -409.71904 90.192431 175.9959 6.7049366 87.876457 -409.71904 0 936600 -409.71937 -409.71937 1.2412351 1.3108028 4.660335 -2.2474323 -409.71937 0 936700 -409.71938 -409.71938 2.1006481 3.6045361 0.64467302 2.0527353 -409.71938 0 936800 -409.71938 -409.71938 2.2445241 1.3437648 4.7459026 0.64390496 -409.71938 0 936900 -409.71938 -409.71938 -0.096727569 -0.7207587 0.16210981 0.26846618 -409.71938 0 937000 -409.71938 -409.71938 0.17031752 0.20037232 0.24231096 0.068269272 -409.71938 0 937100 -409.71938 -409.71938 -0.021498453 -0.0029035404 -0.0059388763 -0.055652943 -409.71938 0 937200 -409.71938 -409.71938 0.05073019 0.049959337 0.056575645 0.045655587 -409.71938 0 937300 -409.71938 -409.71938 -2.5315497e-06 2.3802501e-05 -2.6350994e-05 -5.046156e-06 -409.71938 0 937400 -409.71938 -409.71938 -8.1805249e-08 -7.2812947e-08 -8.6862835e-08 -8.5739964e-08 -409.71938 0 937416 -409.71938 -409.71938 -1.9124408e-08 -3.2807045e-08 -2.5024765e-08 4.5858476e-10 -409.71938 0 Loop time of 0.994313 on 1 procs for 945 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 = -409.714860388 -409.719377102 -409.719377102 Force two-norm initial, final = 0.95398 4.04047e-11 Force max component initial, final = 0.903048 2.81314e-11 Final line search alpha, max atom move = 1 2.81314e-11 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82853 | 0.82853 | 0.82853 | 0.0 | 83.33 Neigh | 0.030646 | 0.030646 | 0.030646 | 0.0 | 3.08 Comm | 0.029246 | 0.029246 | 0.029246 | 0.0 | 2.94 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.02 Modify | 0.00096917 | 0.00096917 | 0.00096917 | 0.0 | 0.10 Other | | 0.1047 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 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 : 937416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937416 -409.65476 -409.65476 251.71981 -137.2509 9.5485076 882.86183 -409.65476 0 937500 -409.65788 -409.65788 23.093594 12.208858 22.628209 34.443717 -409.65788 0 937600 -409.65793 -409.65793 0.27724818 -2.902079 1.898183 1.8356406 -409.65793 0 937700 -409.65793 -409.65793 -0.29182299 -0.56963723 -0.4704539 0.16462216 -409.65793 0 937800 -409.65793 -409.65793 -0.10038451 -1.3696804 -0.46086854 1.5293954 -409.65793 0 937900 -409.65793 -409.65793 0.00083098806 0.00081774853 0.0022583964 -0.00058318076 -409.65793 0 938000 -409.65793 -409.65793 -2.9322633e-05 -0.00011794712 2.8788024e-05 1.1911973e-06 -409.65793 0 938100 -409.65793 -409.65793 1.2222699e-06 7.5384373e-07 7.7525261e-07 2.1377132e-06 -409.65793 0 938200 -409.65793 -409.65793 3.0725194e-08 4.2556577e-08 1.9042144e-08 3.0576862e-08 -409.65793 0 938216 -409.65793 -409.65793 -2.4483175e-08 -5.5678637e-08 -3.3172002e-09 -1.4453687e-08 -409.65793 0 Loop time of 0.71259 on 1 procs for 800 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 = -409.65475848 -409.657933626 -409.657933626 Force two-norm initial, final = 0.801268 5.02657e-11 Force max component initial, final = 0.756918 4.77531e-11 Final line search alpha, max atom move = 1 4.77531e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57166 | 0.57166 | 0.57166 | 0.0 | 80.22 Neigh | 0.027595 | 0.027595 | 0.027595 | 0.0 | 3.87 Comm | 0.033668 | 0.033668 | 0.033668 | 0.0 | 4.72 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00074649 | 0.00074649 | 0.00074649 | 0.0 | 0.10 Other | | 0.07876 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 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 : 938216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938216 -409.60558 -409.60558 207.69346 -95.172073 8.6396426 709.61282 -409.60558 0 938300 -409.60764 -409.60764 11.074074 27.759364 20.776448 -15.31359 -409.60764 0 938400 -409.60765 -409.60765 -1.2385316 -2.3902469 -0.52994333 -0.79540447 -409.60765 0 938500 -409.60765 -409.60765 -1.2960403 -1.7124088 -1.6223577 -0.55335452 -409.60765 0 938600 -409.60765 -409.60765 -1.5223302 -1.8229954 -1.289023 -1.4549723 -409.60765 0 938700 -409.60765 -409.60765 -0.2497051 -0.36225576 0.052846878 -0.43970642 -409.60765 0 938800 -409.60765 -409.60765 -0.00043528972 -0.0032283404 -0.00035357906 0.0022760502 -409.60765 0 938900 -409.60765 -409.60765 2.215264e-05 4.0062052e-05 4.9300038e-06 2.1465864e-05 -409.60765 0 939000 -409.60765 -409.60765 6.8208871e-10 -5.8694481e-08 5.1760794e-08 8.9799522e-09 -409.60765 0 939019 -409.60765 -409.60765 1.5273669e-08 1.5150698e-08 1.5817064e-08 1.4853245e-08 -409.60765 0 Loop time of 0.808302 on 1 procs for 803 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 = -409.605575941 -409.607649821 -409.607649821 Force two-norm initial, final = 0.642585 2.62845e-11 Force max component initial, final = 0.608525 1.35662e-11 Final line search alpha, max atom move = 1 1.35662e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68677 | 0.68677 | 0.68677 | 0.0 | 84.96 Neigh | 0.023391 | 0.023391 | 0.023391 | 0.0 | 2.89 Comm | 0.021105 | 0.021105 | 0.021105 | 0.0 | 2.61 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 0.09 Other | | 0.07618 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 939019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939019 -409.56756 -409.56756 169.30549 -38.354878 9.7255926 536.54577 -409.56756 0 939100 -409.56876 -409.56876 -6.1763046 -15.864133 -0.71817305 -1.9466075 -409.56876 0 939200 -409.56877 -409.56877 -0.44634033 -0.6688678 -0.064325103 -0.60582808 -409.56877 0 939300 -409.56877 -409.56877 -0.050391559 -0.056336187 -0.083539298 -0.011299191 -409.56877 0 939349 -409.56877 -409.56877 0.085795257 0.10498155 0.0073946714 0.14500954 -409.56877 0 Loop time of 0.294716 on 1 procs for 330 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 = -409.567555032 -409.568767276 -409.568767276 Force two-norm initial, final = 0.483568 0.000161014 Force max component initial, final = 0.460202 0.000124372 Final line search alpha, max atom move = 1 0.000124372 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23665 | 0.23665 | 0.23665 | 0.0 | 80.30 Neigh | 0.018471 | 0.018471 | 0.018471 | 0.0 | 6.27 Comm | 0.010025 | 0.010025 | 0.010025 | 0.0 | 3.40 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.02 Modify | 0.00033569 | 0.00033569 | 0.00033569 | 0.0 | 0.11 Other | | 0.02918 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 939349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939349 -409.54135 -409.54135 123.01987 1.0179032 7.7147514 360.32694 -409.54135 0 939400 -409.5419 -409.5419 -0.97506949 -0.46646807 -2.2195398 -0.2392006 -409.5419 0 939500 -409.54191 -409.54191 -2.0270636 -0.4782438 -3.8001644 -1.8027826 -409.54191 0 939600 -409.54191 -409.54191 -1.9201693 -1.7524934 -3.8428461 -0.16516839 -409.54191 0 939700 -409.54191 -409.54191 -1.3135815 -1.096039 -1.5163904 -1.3283152 -409.54191 0 939800 -409.54192 -409.54192 0.0027644137 0.029872584 -0.028009205 0.0064298627 -409.54192 0 939900 -409.54192 -409.54192 0.0004117919 -0.0010621927 -0.0020498944 0.0043474627 -409.54192 0 940000 -409.54192 -409.54192 -1.3174588e-05 -6.1349104e-05 2.2086615e-05 -2.6127645e-07 -409.54192 0 940100 -409.54192 -409.54192 1.6245891e-06 1.8140456e-06 1.6786979e-06 1.3810237e-06 -409.54192 0 940114 -409.54192 -409.54192 -1.1412295e-09 -2.023418e-08 -1.7193606e-08 3.4004097e-08 -409.54192 0 Loop time of 0.937461 on 1 procs for 765 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.541348418 -409.541915227 -409.541915227 Force two-norm initial, final = 0.324501 1.22652e-10 Force max component initial, final = 0.309106 2.91701e-11 Final line search alpha, max atom move = 1 2.91701e-11 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8034 | 0.8034 | 0.8034 | 0.0 | 85.70 Neigh | 0.011341 | 0.011341 | 0.011341 | 0.0 | 1.21 Comm | 0.041046 | 0.041046 | 0.041046 | 0.0 | 4.38 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.08 Other | | 0.08074 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15581 ave 15581 max 15581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15581 Ave neighs/atom = 134.319 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 : 940114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940114 -409.52793 -409.52793 65.083583 13.789867 0.13144066 181.32944 -409.52793 0 940200 -409.52808 -409.52808 -2.6618301 1.2679649 -5.1649189 -4.0885362 -409.52808 0 940300 -409.52808 -409.52808 -0.47029363 -0.21958151 -0.54059681 -0.65070257 -409.52808 0 940400 -409.52808 -409.52808 -0.5162719 -0.53096244 -0.45997646 -0.55787681 -409.52808 0 940500 -409.52808 -409.52808 0.15092737 0.36966354 0.087947561 -0.0048289952 -409.52808 0 940600 -409.52808 -409.52808 0.030432167 0.074965192 -0.039339978 0.055671288 -409.52808 0 940660 -409.52808 -409.52808 0.0012371554 -0.0024730357 0.0059657101 0.00021879183 -409.52808 0 Loop time of 0.780731 on 1 procs for 546 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 = -409.527925953 -409.528080408 -409.528080408 Force two-norm initial, final = 0.164247 8.25943e-06 Force max component initial, final = 0.155571 5.11863e-06 Final line search alpha, max atom move = 1 5.11863e-06 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64088 | 0.64088 | 0.64088 | 0.0 | 82.09 Neigh | 0.026086 | 0.026086 | 0.026086 | 0.0 | 3.34 Comm | 0.030482 | 0.030482 | 0.030482 | 0.0 | 3.90 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00058556 | 0.00058556 | 0.00058556 | 0.0 | 0.08 Other | | 0.08259 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 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 : 940660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940660 -409.52801 -409.52801 2.2136849 13.998074 -11.919556 4.5625361 -409.52801 0 940700 -409.52802 -409.52802 -1.9041365 -2.8296391 -3.5792374 0.696467 -409.52802 0 940800 -409.52802 -409.52802 -0.67101456 -0.12860426 -1.9955998 0.11116039 -409.52802 0 940900 -409.52802 -409.52802 -0.10522218 -0.086274166 0.25541553 -0.4848079 -409.52802 0 941000 -409.52802 -409.52802 -0.064479312 -0.11435053 -0.023490605 -0.055596801 -409.52802 0 941100 -409.52802 -409.52802 -1.3597986e-06 -6.4290275e-05 5.0547379e-05 9.6635e-06 -409.52802 0 941200 -409.52802 -409.52802 -3.2709885e-07 -4.1432568e-07 4.0409526e-08 -6.073804e-07 -409.52802 0 941300 -409.52802 -409.52802 -1.409083e-09 2.1313558e-09 1.4344851e-09 -7.7930899e-09 -409.52802 0 941313 -409.52802 -409.52802 -5.7294244e-09 -5.8907813e-09 -4.5818185e-09 -6.7156733e-09 -409.52802 0 Loop time of 0.527215 on 1 procs for 653 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 = -409.528014939 -409.528024509 -409.528024509 Force two-norm initial, final = 0.0208698 9.8227e-12 Force max component initial, final = 0.0120104 5.76206e-12 Final line search alpha, max atom move = 1 5.76206e-12 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45448 | 0.45448 | 0.45448 | 0.0 | 86.20 Neigh | 0.0017519 | 0.0017519 | 0.0017519 | 0.0 | 0.33 Comm | 0.016367 | 0.016367 | 0.016367 | 0.0 | 3.10 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.03 Modify | 0.00058866 | 0.00058866 | 0.00058866 | 0.0 | 0.11 Other | | 0.05388 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 941313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941313 -409.54147 -409.54147 -60.349718 10.751447 -23.534581 -168.26602 -409.54147 0 941400 -409.54161 -409.54161 -0.51064267 1.1358064 1.2435805 -3.9113149 -409.54161 0 941500 -409.54161 -409.54161 -2.3560852 -2.9743516 -0.62380865 -3.4700953 -409.54161 0 941600 -409.54161 -409.54161 -0.030336316 0.77653898 0.41955745 -1.2871054 -409.54161 0 941700 -409.54161 -409.54161 -0.32958388 -0.41999741 -0.23913049 -0.32962372 -409.54161 0 941800 -409.54161 -409.54161 0.10557886 0.13873757 0.20666816 -0.028669145 -409.54161 0 941900 -409.54161 -409.54161 0.0028255221 -0.0027938174 0.0032354634 0.0080349202 -409.54161 0 942000 -409.54161 -409.54161 -0.00044101927 -0.0018361021 -0.00028497952 0.00079802382 -409.54161 0 942100 -409.54161 -409.54161 -4.9778593e-08 -2.1798838e-08 -3.6989269e-08 -9.0547671e-08 -409.54161 0 942176 -409.54161 -409.54161 -6.4032531e-09 -7.6243473e-09 -5.6193597e-09 -5.9660522e-09 -409.54161 0 Loop time of 0.779104 on 1 procs for 863 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 = -409.541473791 -409.541612976 -409.541612976 Force two-norm initial, final = 0.153836 1.51253e-11 Force max component initial, final = 0.144373 6.54124e-12 Final line search alpha, max atom move = 1 6.54124e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6546 | 0.6546 | 0.6546 | 0.0 | 84.02 Neigh | 0.0084631 | 0.0084631 | 0.0084631 | 0.0 | 1.09 Comm | 0.022918 | 0.022918 | 0.022918 | 0.0 | 2.94 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00085688 | 0.00085688 | 0.00085688 | 0.0 | 0.11 Other | | 0.09211 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 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 : 942176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942176 -409.56735 -409.56735 -117.81953 14.788849 -29.990598 -338.25683 -409.56735 0 942200 -409.56784 -409.56784 16.990219 43.229008 13.7202 -5.9785517 -409.56784 0 942300 -409.56787 -409.56787 7.0049853 10.322617 6.0192827 4.6730561 -409.56787 0 942400 -409.56787 -409.56787 -0.54479346 -1.6044855 -0.33334208 0.30344717 -409.56787 0 942500 -409.56788 -409.56788 -0.16828342 0.83381812 -0.52643225 -0.81223614 -409.56788 0 942600 -409.56788 -409.56788 0.042691888 0.086829785 0.20547506 -0.16422918 -409.56788 0 942700 -409.56788 -409.56788 -4.2120994e-05 -0.00096903149 -0.0033592718 0.0042019403 -409.56788 0 942800 -409.56788 -409.56788 -2.8093832e-05 -2.3464045e-05 -6.8732771e-06 -5.3944173e-05 -409.56788 0 942900 -409.56788 -409.56788 -1.1878186e-07 -2.99015e-07 -1.9004358e-07 1.3271298e-07 -409.56788 0 943000 -409.56788 -409.56788 -8.6163264e-09 -2.8687713e-08 2.0797701e-08 -1.7958967e-08 -409.56788 0 943053 -409.56788 -409.56788 1.0798341e-11 7.8014979e-11 1.731609e-09 -1.7772289e-09 -409.56788 0 Loop time of 0.7824 on 1 procs for 877 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 = -409.567346408 -409.567875342 -409.567875342 Force two-norm initial, final = 0.306071 2.88223e-12 Force max component initial, final = 0.290209 1.52479e-12 Final line search alpha, max atom move = 1 1.52479e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65756 | 0.65756 | 0.65756 | 0.0 | 84.04 Neigh | 0.022465 | 0.022465 | 0.022465 | 0.0 | 2.87 Comm | 0.024477 | 0.024477 | 0.024477 | 0.0 | 3.13 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.00088429 | 0.00088429 | 0.00088429 | 0.0 | 0.11 Other | | 0.07682 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15581 ave 15581 max 15581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15581 Ave neighs/atom = 134.319 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 : 943053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943053 -409.60467 -409.60467 -165.11993 42.812783 -30.2646 -507.90798 -409.60467 0 943100 -409.60578 -409.60578 -5.9107821 -18.801886 5.9306254 -4.8610853 -409.60578 0 943200 -409.60582 -409.60582 3.1630195 6.2535242 4.4446709 -1.2091365 -409.60582 0 943300 -409.60583 -409.60583 0.23373612 0.89969492 0.68040983 -0.87889639 -409.60583 0 943400 -409.60583 -409.60583 -0.131188 -0.52085497 0.37603745 -0.24874647 -409.60583 0 943500 -409.60583 -409.60583 -0.044392915 -0.097969109 0.067576359 -0.102786 -409.60583 0 943600 -409.60583 -409.60583 -0.07553586 -0.17056181 -0.0083411592 -0.047704608 -409.60583 0 943624 -409.60583 -409.60583 -0.0192679 -0.022341591 -0.011242674 -0.024219435 -409.60583 0 Loop time of 0.55752 on 1 procs for 571 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.604666654 -409.605827356 -409.605827356 Force two-norm initial, final = 0.458439 3.48694e-05 Force max component initial, final = 0.435712 2.07774e-05 Final line search alpha, max atom move = 1 2.07774e-05 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44022 | 0.44022 | 0.44022 | 0.0 | 78.96 Neigh | 0.046955 | 0.046955 | 0.046955 | 0.0 | 8.42 Comm | 0.018483 | 0.018483 | 0.018483 | 0.0 | 3.32 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.11 Other | | 0.0511 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 98 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 943624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943624 -409.65315 -409.65315 -207.42081 86.586971 -26.89163 -681.95778 -409.65315 0 943700 -409.65519 -409.65519 -2.151713 19.509559 -16.139422 -9.8252764 -409.65519 0 943800 -409.6552 -409.6552 -0.15233661 0.088376023 -0.06575061 -0.47963525 -409.6552 0 943900 -409.6552 -409.6552 -0.31044882 -0.52672265 -0.35133998 -0.05328382 -409.6552 0 944000 -409.6552 -409.6552 -0.0083572739 -0.0071779559 0.0062582083 -0.024152074 -409.6552 0 944100 -409.6552 -409.6552 -1.8585212e-05 4.0194396e-05 2.6765569e-05 -0.0001227156 -409.6552 0 944200 -409.6552 -409.6552 -2.2847306e-07 -4.2774844e-07 -4.1671092e-07 1.5904016e-07 -409.6552 0 944300 -409.6552 -409.6552 -7.1879832e-08 -4.5534295e-08 -8.1903671e-08 -8.8201531e-08 -409.6552 0 944352 -409.6552 -409.6552 -7.5325377e-08 -5.1690632e-08 -1.0243043e-07 -7.1855068e-08 -409.6552 0 Loop time of 0.612468 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 = -409.653148392 -409.655195572 -409.655195572 Force two-norm initial, final = 0.615728 1.16411e-10 Force max component initial, final = 0.584927 8.78403e-11 Final line search alpha, max atom move = 1 8.78403e-11 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51186 | 0.51186 | 0.51186 | 0.0 | 83.57 Neigh | 0.018854 | 0.018854 | 0.018854 | 0.0 | 3.08 Comm | 0.019854 | 0.019854 | 0.019854 | 0.0 | 3.24 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.12 Other | | 0.06104 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 944352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944352 -409.7132 -409.7132 -255.14748 117.22516 -24.645794 -858.02181 -409.7132 0 944400 -409.71634 -409.71634 -142.32472 -133.31896 -221.32818 -72.327013 -409.71634 0 944500 -409.7164 -409.7164 1.3933497 1.6121151 0.84135311 1.7265809 -409.7164 0 944600 -409.7164 -409.7164 0.33815011 0.36473745 -0.23015931 0.8798722 -409.7164 0 944700 -409.7164 -409.7164 0.30060413 0.59084716 -0.072298089 0.38326332 -409.7164 0 944800 -409.7164 -409.7164 -0.038045382 0.012064621 -0.24479964 0.11859887 -409.7164 0 944900 -409.7164 -409.7164 -0.0017777564 0.0018384125 -0.0036077876 -0.0035638942 -409.7164 0 945000 -409.7164 -409.7164 -1.4396525e-05 -2.8118779e-07 -4.1011347e-05 -1.8970417e-06 -409.7164 0 945100 -409.7164 -409.7164 -2.5259959e-08 -7.6539149e-07 2.3086331e-06 -1.6190215e-06 -409.7164 0 945200 -409.7164 -409.7164 -1.5187397e-08 -1.9263657e-08 -1.6485354e-08 -9.8131812e-09 -409.7164 0 945262 -409.7164 -409.7164 -5.4010712e-09 -8.893856e-09 -2.7346049e-09 -4.5747527e-09 -409.7164 0 Loop time of 0.826522 on 1 procs for 910 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.713195075 -409.716404911 -409.716404911 Force two-norm initial, final = 0.773799 9.16423e-12 Force max component initial, final = 0.735786 7.62384e-12 Final line search alpha, max atom move = 1 7.62384e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67211 | 0.67211 | 0.67211 | 0.0 | 81.32 Neigh | 0.029361 | 0.029361 | 0.029361 | 0.0 | 3.55 Comm | 0.042411 | 0.042411 | 0.042411 | 0.0 | 5.13 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.03 Modify | 0.00092769 | 0.00092769 | 0.00092769 | 0.0 | 0.11 Other | | 0.0815 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 945262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945262 -409.78552 -409.78552 -310.16973 117.68658 -26.891678 -1021.3041 -409.78552 0 945300 -409.78978 -409.78978 -16.043301 -28.51961 -35.414168 15.803874 -409.78978 0 945400 -409.7901 -409.7901 -0.39358173 3.1008078 -7.3907885 3.1092355 -409.7901 0 945500 -409.7901 -409.7901 -0.44234129 0.074332392 0.13282104 -1.5341773 -409.7901 0 945600 -409.7901 -409.7901 -0.83981894 -1.1534524 -0.89228684 -0.47371762 -409.7901 0 945700 -409.7901 -409.7901 -0.010743775 0.014344242 0.032188853 -0.078764419 -409.7901 0 945800 -409.7901 -409.7901 -0.020238421 -0.025928525 -0.021068058 -0.01371868 -409.7901 0 945841 -409.7901 -409.7901 3.7437553e-05 -3.9721123e-05 -0.0001216919 0.00027372568 -409.7901 0 Loop time of 0.813225 on 1 procs for 579 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 = -409.785516356 -409.790099428 -409.790099428 Force two-norm initial, final = 0.918272 4.66437e-07 Force max component initial, final = 0.875579 2.34699e-07 Final line search alpha, max atom move = 1 2.34699e-07 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65002 | 0.65002 | 0.65002 | 0.0 | 79.93 Neigh | 0.049822 | 0.049822 | 0.049822 | 0.0 | 6.13 Comm | 0.019622 | 0.019622 | 0.019622 | 0.0 | 2.41 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.07 Other | | 0.09307 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 945841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945841 -409.87038 -409.87038 -361.2095 98.596747 -30.523528 -1151.7017 -409.87038 0 945900 -409.87621 -409.87621 -69.936644 -51.558684 -28.67736 -129.57389 -409.87621 0 946000 -409.87634 -409.87634 -2.1649273 -0.95436536 -0.22001731 -5.3203991 -409.87634 0 946100 -409.87634 -409.87634 -1.4240192 0.32082156 -2.6925858 -1.9002934 -409.87634 0 946200 -409.87634 -409.87634 -0.60387061 -0.53689985 -0.73814625 -0.53656574 -409.87634 0 946300 -409.87634 -409.87634 0.0008440625 0.036667579 0.014744866 -0.048880258 -409.87634 0 946400 -409.87634 -409.87634 -8.3064985e-05 0.00087737427 -0.0012616502 0.000135081 -409.87634 0 946415 -409.87634 -409.87634 4.9928709e-05 -0.00034948039 -3.2594365e-05 0.00053186088 -409.87634 0 Loop time of 0.643844 on 1 procs for 574 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 = -409.870375394 -409.876340075 -409.876340075 Force two-norm initial, final = 1.03361 5.98914e-07 Force max component initial, final = 0.987062 4.55897e-07 Final line search alpha, max atom move = 1 4.55897e-07 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.518 | 0.518 | 0.518 | 0.0 | 80.45 Neigh | 0.039895 | 0.039895 | 0.039895 | 0.0 | 6.20 Comm | 0.016698 | 0.016698 | 0.016698 | 0.0 | 2.59 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.08 Other | | 0.06859 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 97 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 946415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946415 -409.96681 -409.96681 -396.56859 74.648709 -29.56036 -1234.7941 -409.96681 0 946500 -409.97383 -409.97383 -13.440502 -26.611516 -19.213651 5.5036614 -409.97383 0 946600 -409.97391 -409.97391 2.1578776 0.39534141 3.6717505 2.406541 -409.97391 0 946700 -409.97391 -409.97391 1.9230501 2.2437963 2.5877635 0.93759067 -409.97391 0 946800 -409.97391 -409.97391 0.12550354 -0.23312295 3.1745006 -2.564867 -409.97391 0 946900 -409.97391 -409.97391 -0.031572261 -0.037887906 -0.028964617 -0.02786426 -409.97391 0 947000 -409.97391 -409.97391 -0.012240491 -0.019323546 -0.010763936 -0.0066339897 -409.97391 0 947096 -409.97391 -409.97391 3.1220959e-06 -1.1869968e-05 -0.00011196492 0.00013320118 -409.97391 0 Loop time of 0.751169 on 1 procs for 681 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.966814855 -409.973910633 -409.973910633 Force two-norm initial, final = 1.10838 2.4472e-07 Force max component initial, final = 1.0579 1.14138e-07 Final line search alpha, max atom move = 1 1.14138e-07 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60629 | 0.60629 | 0.60629 | 0.0 | 80.71 Neigh | 0.044602 | 0.044602 | 0.044602 | 0.0 | 5.94 Comm | 0.01958 | 0.01958 | 0.01958 | 0.0 | 2.61 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.09 Other | | 0.07994 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 Neighbor list builds = 101 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 947096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947096 -410.07212 -410.07212 -408.99678 50.487012 -15.15204 -1262.3253 -410.07212 0 947100 -410.07609 -410.07609 -1348.3851 -2103.8343 -1503.5295 -437.79139 -410.07609 0 947200 -410.07984 -410.07984 5.5951868 3.330887 1.3557022 12.098971 -410.07984 0 947300 -410.07985 -410.07985 -0.32416138 0.72144965 -1.7251592 0.031225387 -410.07985 0 947400 -410.07985 -410.07985 0.0094337003 -0.019832318 0.018459851 0.029673568 -410.07985 0 947500 -410.07985 -410.07985 0.0014561956 0.011989471 0.0025291449 -0.010150029 -410.07985 0 947555 -410.07985 -410.07985 -0.00023550528 0.0017543066 0.00063832766 -0.0030991501 -410.07985 0 Loop time of 0.370099 on 1 procs for 459 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 = -410.072122794 -410.07985321 -410.07985321 Force two-norm initial, final = 1.1347 3.17246e-06 Force max component initial, final = 1.08109 2.65469e-06 Final line search alpha, max atom move = 1 2.65469e-06 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29408 | 0.29408 | 0.29408 | 0.0 | 79.46 Neigh | 0.030529 | 0.030529 | 0.030529 | 0.0 | 8.25 Comm | 0.012372 | 0.012372 | 0.012372 | 0.0 | 3.34 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.11 Other | | 0.03263 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 947555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947555 -410.18148 -410.18148 -393.95105 26.36759 19.729257 -1227.95 -410.18148 0 947600 -410.18893 -410.18893 -1.8244119 17.526296 4.3816873 -27.38122 -410.18893 0 947700 -410.18913 -410.18913 -0.50787985 2.4712402 -0.18954885 -3.8053309 -410.18913 0 947800 -410.18914 -410.18914 2.5003959 3.6734884 1.8681054 1.9595938 -410.18914 0 947900 -410.18914 -410.18914 0.041907942 0.082613881 0.062914516 -0.01980457 -410.18914 0 948000 -410.18914 -410.18914 0.015377334 0.026540724 0.022437642 -0.0028463628 -410.18914 0 948067 -410.18914 -410.18914 -0.0020484163 -0.0027846001 -0.0028174198 -0.00054322891 -410.18914 0 Loop time of 0.43517 on 1 procs for 512 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 = -410.181481688 -410.189137603 -410.189137603 Force two-norm initial, final = 1.10644 3.45512e-06 Force max component initial, final = 1.05126 2.41117e-06 Final line search alpha, max atom move = 1 2.41117e-06 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35033 | 0.35033 | 0.35033 | 0.0 | 80.50 Neigh | 0.029195 | 0.029195 | 0.029195 | 0.0 | 6.71 Comm | 0.014467 | 0.014467 | 0.014467 | 0.0 | 3.32 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.02 Modify | 0.00049829 | 0.00049829 | 0.00049829 | 0.0 | 0.11 Other | | 0.04058 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 948067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948067 -410.28806 -410.28806 -353.83765 -6.9708597 72.861767 -1127.4039 -410.28806 0 948100 -410.29452 -410.29452 -13.384534 17.589816 -70.149372 12.405954 -410.29452 0 948200 -410.29482 -410.29482 -5.4671425 -11.998938 3.7148221 -8.1173115 -410.29482 0 948300 -410.29483 -410.29483 -0.88251665 -0.78700223 -1.3443378 -0.51620997 -410.29483 0 948400 -410.29483 -410.29483 0.02510134 0.047946279 -0.035427226 0.062784967 -410.29483 0 948500 -410.29483 -410.29483 0.010577817 -0.022527359 0.0087659768 0.045494833 -410.29483 0 948600 -410.29483 -410.29483 0.00014078505 0.00014418737 0.00012772097 0.00015044679 -410.29483 0 948680 -410.29483 -410.29483 -6.171071e-07 -4.9607251e-06 -5.1363448e-06 8.2457486e-06 -410.29483 0 Loop time of 0.839842 on 1 procs for 613 steps with 116 atoms 58.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.288057162 -410.294830782 -410.294830782 Force two-norm initial, final = 1.02051 9.4159e-09 Force max component initial, final = 0.964853 7.05853e-09 Final line search alpha, max atom move = 1 7.05853e-09 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69775 | 0.69775 | 0.69775 | 0.0 | 83.08 Neigh | 0.023893 | 0.023893 | 0.023893 | 0.0 | 2.84 Comm | 0.015986 | 0.015986 | 0.015986 | 0.0 | 1.90 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.01 Modify | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.06 Other | | 0.1016 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 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 : 948680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948680 -410.38377 -410.38377 -295.04843 -58.462547 135.53186 -962.21459 -410.38377 0 948700 -410.38855 -410.38855 87.872689 113.17933 116.27304 34.165689 -410.38855 0 948800 -410.38895 -410.38895 -10.620498 1.9084647 -19.414861 -14.355097 -410.38895 0 948900 -410.38895 -410.38895 1.228708 -1.0233182 0.22947375 4.4799685 -410.38895 0 949000 -410.38895 -410.38895 0.33466934 0.72007434 -0.21753029 0.50146396 -410.38895 0 949100 -410.38895 -410.38895 0.012672366 0.078044537 0.066426545 -0.10645398 -410.38895 0 949200 -410.38895 -410.38895 0.010991696 0.014913345 0.01159925 0.0064624915 -410.38895 0 949300 -410.38895 -410.38895 0.024109043 0.017125786 0.030723845 0.024477497 -410.38895 0 949400 -410.38895 -410.38895 0.0093794362 0.0086957809 0.011145765 0.0082967623 -410.38895 0 949500 -410.38895 -410.38895 -2.4343625e-07 -2.8024025e-07 -9.1456075e-08 -3.5861242e-07 -410.38895 0 949600 -410.38895 -410.38895 -6.7060774e-09 -1.5312633e-09 -1.2117448e-08 -6.4695208e-09 -410.38895 0 949611 -410.38895 -410.38895 2.901105e-10 1.220729e-09 -4.3957473e-10 8.9177201e-11 -410.38895 0 Loop time of 0.850215 on 1 procs for 931 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 = -410.38377072 -410.38895476 -410.38895476 Force two-norm initial, final = 0.881133 3.0584e-12 Force max component initial, final = 0.82324 1.04405e-12 Final line search alpha, max atom move = 1 1.04405e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66872 | 0.66872 | 0.66872 | 0.0 | 78.65 Neigh | 0.057265 | 0.057265 | 0.057265 | 0.0 | 6.74 Comm | 0.024987 | 0.024987 | 0.024987 | 0.0 | 2.94 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.02 Modify | 0.000875 | 0.000875 | 0.000875 | 0.0 | 0.10 Other | | 0.09819 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 949611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949611 -410.46064 -410.46064 -222.05879 -126.83861 199.58218 -738.91993 -410.46064 0 949700 -410.46385 -410.46385 -13.471671 -10.600523 -10.633713 -19.180778 -410.46385 0 949800 -410.46386 -410.46386 0.59894675 2.4788817 0.15576749 -0.83780895 -410.46386 0 949900 -410.46386 -410.46386 -0.13665151 -0.052542433 -0.16275168 -0.19466042 -410.46386 0 950000 -410.46386 -410.46386 0.00024604369 -9.4692094e-06 4.5003062e-05 0.00070259721 -410.46386 0 950100 -410.46386 -410.46386 1.294978e-05 8.798399e-05 -4.714319e-05 -1.9914598e-06 -410.46386 0 950145 -410.46386 -410.46386 -4.4160844e-06 -5.818913e-06 -5.6326626e-06 -1.7966777e-06 -410.46386 0 Loop time of 0.433941 on 1 procs for 534 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.460636762 -410.463855837 -410.463855837 Force two-norm initial, final = 0.701687 7.21187e-09 Force max component initial, final = 0.632048 4.97636e-09 Final line search alpha, max atom move = 1 4.97636e-09 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35749 | 0.35749 | 0.35749 | 0.0 | 82.38 Neigh | 0.020762 | 0.020762 | 0.020762 | 0.0 | 4.78 Comm | 0.014071 | 0.014071 | 0.014071 | 0.0 | 3.24 Output | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.02 Modify | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.11 Other | | 0.04105 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 950145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950145 -410.51244 -410.51244 -139.05712 -202.79409 258.31419 -472.69147 -410.51244 0 950200 -410.51384 -410.51384 1.6443175 2.2053602 3.087944 -0.3603516 -410.51384 0 950300 -410.51387 -410.51387 -1.9120019 0.4949425 -3.3196717 -2.9112764 -410.51387 0 950400 -410.51387 -410.51387 -0.81671657 -0.15427642 -0.49678499 -1.7990883 -410.51387 0 950500 -410.51387 -410.51387 -0.10328318 -0.19789524 -0.4272982 0.31534389 -410.51387 0 950600 -410.51387 -410.51387 -0.46272797 -0.38093547 -0.5207901 -0.48645835 -410.51387 0 950700 -410.51387 -410.51387 0.053551882 0.097259028 -0.0079830303 0.071379649 -410.51387 0 950769 -410.51387 -410.51387 -0.044931337 -0.078114029 -0.031052892 -0.02562709 -410.51387 0 Loop time of 0.500811 on 1 procs for 624 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.512442695 -410.513869982 -410.513869982 Force two-norm initial, final = 0.515221 7.76385e-05 Force max component initial, final = 0.404255 6.68042e-05 Final line search alpha, max atom move = 1 6.68042e-05 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41581 | 0.41581 | 0.41581 | 0.0 | 83.03 Neigh | 0.020266 | 0.020266 | 0.020266 | 0.0 | 4.05 Comm | 0.01623 | 0.01623 | 0.01623 | 0.0 | 3.24 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.02 Modify | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 0.11 Other | | 0.04783 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 950769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950769 -410.53649 -410.53649 -55.469888 -275.35633 304.39519 -195.44853 -410.53649 0 950800 -410.53682 -410.53682 -5.7225424 16.754304 -20.948474 -12.973457 -410.53682 0 950900 -410.53683 -410.53683 1.6767042 0.92062921 2.478469 1.6310144 -410.53683 0 951000 -410.53684 -410.53684 2.3705064 3.4350288 2.3766275 1.299863 -410.53684 0 951100 -410.53684 -410.53684 1.7827529 0.7692951 1.5100677 3.0688959 -410.53684 0 951200 -410.53684 -410.53684 0.10406888 0.082029849 0.0023452648 0.22783154 -410.53684 0 951300 -410.53684 -410.53684 -0.0024292733 -0.065143448 -0.068354164 0.12620979 -410.53684 0 951400 -410.53684 -410.53684 -0.0029824606 0.0045329616 0.011934719 -0.025415062 -410.53684 0 951500 -410.53684 -410.53684 -0.00042295642 -0.0003845433 -0.00036059686 -0.00052372909 -410.53684 0 951546 -410.53684 -410.53684 -1.9141223e-07 -4.3660377e-07 -9.1141718e-07 7.7378427e-07 -410.53684 0 Loop time of 0.613409 on 1 procs for 777 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.536493056 -410.536837024 -410.536837024 Force two-norm initial, final = 0.395108 8.71033e-09 Force max component initial, final = 0.260298 1.76351e-09 Final line search alpha, max atom move = 1 1.76351e-09 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52112 | 0.52112 | 0.52112 | 0.0 | 84.96 Neigh | 0.012409 | 0.012409 | 0.012409 | 0.0 | 2.02 Comm | 0.019313 | 0.019313 | 0.019313 | 0.0 | 3.15 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.03 Modify | 0.00070834 | 0.00070834 | 0.00070834 | 0.0 | 0.12 Other | | 0.05967 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 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 : 951546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951546 -410.5345 -410.5345 16.526067 -333.8464 332.67092 50.753677 -410.5345 0 951600 -410.53461 -410.53461 -1.2178258 -1.9396159 -5.8558389 4.1419774 -410.53461 0 951700 -410.53461 -410.53461 2.0729529 0.63901042 3.2644962 2.3153521 -410.53461 0 951800 -410.53461 -410.53461 -0.47805925 0.42705757 0.14551614 -2.0067514 -410.53461 0 951900 -410.53461 -410.53461 -0.0044837715 -0.0056302776 -0.0051430841 -0.0026779528 -410.53461 0 952000 -410.53461 -410.53461 9.6209503e-06 2.115419e-05 6.5123372e-06 1.1963234e-06 -410.53461 0 952100 -410.53461 -410.53461 -3.8009653e-06 -3.3934793e-06 -4.0674223e-06 -3.9419942e-06 -410.53461 0 952200 -410.53461 -410.53461 -8.0500163e-11 3.815758e-10 -1.9868834e-09 1.3638071e-09 -410.53461 0 952202 -410.53461 -410.53461 -3.0955438e-09 -4.8182354e-09 1.399966e-09 -5.868362e-09 -410.53461 0 Loop time of 0.514557 on 1 procs for 656 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.534500894 -410.534610662 -410.534610662 Force two-norm initial, final = 0.405962 7.01494e-12 Force max component initial, final = 0.285471 5.01794e-12 Final line search alpha, max atom move = 1 5.01794e-12 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44185 | 0.44185 | 0.44185 | 0.0 | 85.87 Neigh | 0.0047467 | 0.0047467 | 0.0047467 | 0.0 | 0.92 Comm | 0.016119 | 0.016119 | 0.016119 | 0.0 | 3.13 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.12 Other | | 0.05112 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 952202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952202 -410.51176 -410.51176 68.25667 -370.17185 340.325 234.61685 -410.51176 0 952300 -410.51217 -410.51217 2.0256065 -3.9690165 7.7788917 2.2669444 -410.51217 0 952400 -410.51217 -410.51217 0.0070228166 -1.3784909 0.90301921 0.49654017 -410.51217 0 952500 -410.51217 -410.51217 -0.00056027033 0.0027241017 0.0039565041 -0.0083614168 -410.51217 0 952600 -410.51217 -410.51217 -2.8277407e-06 -1.610754e-05 1.5093975e-05 -7.4696572e-06 -410.51217 0 952700 -410.51217 -410.51217 6.5087598e-09 1.7173833e-07 -6.5500771e-08 -8.6711283e-08 -410.51217 0 952800 -410.51217 -410.51217 -1.0564371e-09 -6.4220127e-09 1.3208908e-09 1.9318108e-09 -410.51217 0 952833 -410.51217 -410.51217 3.3177132e-09 3.422359e-10 3.8727501e-09 5.7381536e-09 -410.51217 0 Loop time of 0.504549 on 1 procs for 631 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.511764014 -410.512170435 -410.512170435 Force two-norm initial, final = 0.480291 7.47118e-12 Force max component initial, final = 0.316536 4.90639e-12 Final line search alpha, max atom move = 1 4.90639e-12 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43242 | 0.43242 | 0.43242 | 0.0 | 85.70 Neigh | 0.0080044 | 0.0080044 | 0.0080044 | 0.0 | 1.59 Comm | 0.015741 | 0.015741 | 0.015741 | 0.0 | 3.12 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 0.12 Other | | 0.04767 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 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 : 952833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952833 -410.47523 -410.47523 101.02485 -376.04288 327.65089 351.46652 -410.47523 0 952900 -410.47602 -410.47602 -1.6812766 -3.3037062 -1.1668987 -0.57322491 -410.47602 0 953000 -410.47603 -410.47603 0.52294815 0.78424755 0.62663791 0.157959 -410.47603 0 953100 -410.47603 -410.47603 0.37024822 -0.14685993 0.13784271 1.1197619 -410.47603 0 953200 -410.47603 -410.47603 0.39165042 0.4672729 0.3796803 0.32799806 -410.47603 0 953220 -410.47603 -410.47603 0.027770268 0.059764733 -0.039218118 0.062764189 -410.47603 0 Loop time of 0.301603 on 1 procs for 387 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 = -410.475230695 -410.476030561 -410.476030561 Force two-norm initial, final = 0.534053 8.67213e-05 Force max component initial, final = 0.321572 5.36671e-05 Final line search alpha, max atom move = 1 5.36671e-05 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25276 | 0.25276 | 0.25276 | 0.0 | 83.81 Neigh | 0.010121 | 0.010121 | 0.010121 | 0.0 | 3.36 Comm | 0.0096812 | 0.0096812 | 0.0096812 | 0.0 | 3.21 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.11 Other | | 0.02863 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 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 : 953220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953220 -410.43189 -410.43189 124.11023 -340.40056 298.06253 414.66872 -410.43189 0 953300 -410.43293 -410.43293 -29.431976 -26.854775 -6.728747 -54.712405 -410.43293 0 953400 -410.43293 -410.43293 -1.0574511 -0.32188096 -0.89031908 -1.9601532 -410.43293 0 953500 -410.43293 -410.43293 -0.85179833 -0.11536814 -1.5836254 -0.85640141 -410.43293 0 953600 -410.43293 -410.43293 -0.65585906 -0.77074256 -0.55051873 -0.64631589 -410.43293 0 953700 -410.43293 -410.43293 0.00041261868 0.00046475949 0.00022401636 0.00054908019 -410.43293 0 953800 -410.43293 -410.43293 -5.604543e-05 -3.4371293e-05 -7.8467523e-05 -5.5297473e-05 -410.43293 0 953900 -410.43293 -410.43293 5.4577934e-08 -5.8431233e-08 7.8126899e-08 1.4403814e-07 -410.43293 0 953926 -410.43293 -410.43293 3.2418445e-09 3.2608574e-10 3.0422283e-09 6.3572196e-09 -410.43293 0 Loop time of 0.558854 on 1 procs for 706 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 = -410.431892967 -410.43293079 -410.43293079 Force two-norm initial, final = 0.541517 1.60001e-11 Force max component initial, final = 0.354627 5.43615e-12 Final line search alpha, max atom move = 1 5.43615e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47211 | 0.47211 | 0.47211 | 0.0 | 84.48 Neigh | 0.012678 | 0.012678 | 0.012678 | 0.0 | 2.27 Comm | 0.018469 | 0.018469 | 0.018469 | 0.0 | 3.30 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00063729 | 0.00063729 | 0.00063729 | 0.0 | 0.11 Other | | 0.05482 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 953926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953926 -410.38788 -410.38788 147.40961 -251.86791 257.00099 437.09574 -410.38788 0 954000 -410.38894 -410.38894 -2.0163929 -6.3208745 -4.8262035 5.0978992 -410.38894 0 954100 -410.38895 -410.38895 -0.96366799 -2.4253257 -0.41880973 -0.046868565 -410.38895 0 954200 -410.38895 -410.38895 -0.49157646 -0.80707322 -0.13477653 -0.53287961 -410.38895 0 954300 -410.38895 -410.38895 1.3045293 1.475489 0.92313707 1.514962 -410.38895 0 954400 -410.38895 -410.38895 0.0057855623 -0.036955795 0.019416524 0.034895958 -410.38895 0 954500 -410.38895 -410.38895 9.3777379e-05 3.9870492e-05 0.00038884196 -0.00014738031 -410.38895 0 954600 -410.38895 -410.38895 2.6958154e-05 9.883872e-06 -0.00020242336 0.00027341395 -410.38895 0 954700 -410.38895 -410.38895 -1.7890452e-09 -1.8557626e-08 -2.9798743e-08 4.2989233e-08 -410.38895 0 954737 -410.38895 -410.38895 5.1344701e-09 -2.2018512e-09 7.2392813e-09 1.036598e-08 -410.38895 0 Loop time of 0.644561 on 1 procs for 811 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.387882385 -410.388945742 -410.388945742 Force two-norm initial, final = 0.502921 1.8684e-11 Force max component initial, final = 0.37384 8.86502e-12 Final line search alpha, max atom move = 1 8.86502e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54645 | 0.54645 | 0.54645 | 0.0 | 84.78 Neigh | 0.013232 | 0.013232 | 0.013232 | 0.0 | 2.05 Comm | 0.020475 | 0.020475 | 0.020475 | 0.0 | 3.18 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 0.11 Other | | 0.06352 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 954737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954737 -410.34799 -410.34799 170.67921 -120.58617 209.39093 423.23287 -410.34799 0 954800 -410.34889 -410.34889 -9.8836495 -10.713929 -16.53111 -2.4059095 -410.34889 0 954900 -410.3489 -410.3489 -2.0147146 0.50535467 -4.5393793 -2.0101192 -410.3489 0 955000 -410.3489 -410.3489 -1.050863 -0.75682728 -2.1660267 -0.22973497 -410.3489 0 955100 -410.3489 -410.3489 1.3474887 0.94272892 1.6482332 1.451504 -410.3489 0 955200 -410.3489 -410.3489 -0.015048929 -0.010289475 -0.01462051 -0.020236801 -410.3489 0 955300 -410.3489 -410.3489 -6.3557239e-06 -7.3133997e-06 -1.8880208e-06 -9.8657513e-06 -410.3489 0 955400 -410.3489 -410.3489 -2.0198982e-07 1.1044159e-07 1.5290952e-07 -8.6932056e-07 -410.3489 0 955470 -410.3489 -410.3489 3.5322919e-08 3.8017026e-08 3.0007488e-08 3.7944245e-08 -410.3489 0 Loop time of 0.608537 on 1 procs for 733 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.347986295 -410.348900316 -410.348900316 Force two-norm initial, final = 0.435288 5.53456e-11 Force max component initial, final = 0.362022 3.25266e-11 Final line search alpha, max atom move = 1 3.25266e-11 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51744 | 0.51744 | 0.51744 | 0.0 | 85.03 Neigh | 0.013908 | 0.013908 | 0.013908 | 0.0 | 2.29 Comm | 0.018651 | 0.018651 | 0.018651 | 0.0 | 3.06 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 0.12 Other | | 0.05768 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 955470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955470 -410.31565 -410.31565 178.75337 8.1229317 157.26162 370.87554 -410.31565 0 955500 -410.31625 -410.31625 -5.5220048 -6.8055445 -10.857002 1.0965325 -410.31625 0 955600 -410.3163 -410.3163 6.5309954 3.0453343 7.3578289 9.1898231 -410.3163 0 955700 -410.3163 -410.3163 0.80533613 0.21524607 1.313887 0.88687529 -410.3163 0 955800 -410.3163 -410.3163 0.12825794 0.15825438 -0.060820124 0.28733956 -410.3163 0 955900 -410.3163 -410.3163 -0.0013533695 -0.0020271415 0.00068225452 -0.0027152214 -410.3163 0 956000 -410.3163 -410.3163 -7.2964692e-06 5.2900629e-05 -3.2314455e-05 -4.2475582e-05 -410.3163 0 956100 -410.3163 -410.3163 -1.5447198e-06 1.0659167e-05 -9.2311655e-06 -6.0621608e-06 -410.3163 0 956193 -410.3163 -410.3163 -2.2418592e-09 -1.8915775e-08 -1.5833011e-08 2.8023208e-08 -410.3163 0 Loop time of 0.87138 on 1 procs for 723 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 = -410.315651149 -410.316297791 -410.316297791 Force two-norm initial, final = 0.359907 4.2794e-11 Force max component initial, final = 0.317277 2.3973e-11 Final line search alpha, max atom move = 1 2.3973e-11 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74665 | 0.74665 | 0.74665 | 0.0 | 85.69 Neigh | 0.015359 | 0.015359 | 0.015359 | 0.0 | 1.76 Comm | 0.018518 | 0.018518 | 0.018518 | 0.0 | 2.13 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.02 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.09 Other | | 0.08991 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 956193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956193 -410.29333 -410.29333 151.45914 76.656704 99.402339 278.31837 -410.29333 0 956200 -410.29356 -410.29356 -8.5400947 -0.77564093 9.7594065 -34.60405 -410.29356 0 956300 -410.29366 -410.29366 0.23042798 0.58538677 0.31721258 -0.21131542 -410.29366 0 956400 -410.29366 -410.29366 0.35643484 0.43442442 0.46565451 0.16922559 -410.29366 0 956500 -410.29366 -410.29366 0.00060666175 0.0020618951 -0.00016184675 -8.0063156e-05 -410.29366 0 956600 -410.29366 -410.29366 7.3502844e-07 -5.4353042e-05 6.1577923e-05 -5.0197955e-06 -410.29366 0 956700 -410.29366 -410.29366 1.4326076e-08 7.9780818e-08 -2.0305183e-07 1.6624924e-07 -410.29366 0 956738 -410.29366 -410.29366 -3.7918612e-09 -1.2670991e-08 3.309004e-09 -2.0135969e-09 -410.29366 0 Loop time of 0.603009 on 1 procs for 545 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 = -410.293327979 -410.293658596 -410.293658596 Force two-norm initial, final = 0.270799 1.74084e-11 Force max component initial, final = 0.238128 1.08421e-11 Final line search alpha, max atom move = 1 1.08421e-11 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.497 | 0.497 | 0.497 | 0.0 | 82.42 Neigh | 0.026541 | 0.026541 | 0.026541 | 0.0 | 4.40 Comm | 0.01486 | 0.01486 | 0.01486 | 0.0 | 2.46 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.10 Other | | 0.06389 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 956738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956738 -410.28258 -410.28258 82.455543 60.044712 34.736149 152.58577 -410.28258 0 956800 -410.28266 -410.28266 -3.0481152 -3.1892161 -2.7908002 -3.1643293 -410.28266 0 956900 -410.28266 -410.28266 -0.90345246 -1.8789225 0.58786131 -1.4192962 -410.28266 0 957000 -410.28266 -410.28266 -0.026937627 -0.036875303 0.0073986541 -0.051336231 -410.28266 0 957077 -410.28266 -410.28266 0.019884485 0.037692198 0.020842744 0.0011185128 -410.28266 0 Loop time of 0.432949 on 1 procs for 339 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 = -410.282576949 -410.282656809 -410.282656809 Force two-norm initial, final = 0.146888 4.69313e-05 Force max component initial, final = 0.130567 3.2254e-05 Final line search alpha, max atom move = 1 3.2254e-05 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36296 | 0.36296 | 0.36296 | 0.0 | 83.83 Neigh | 0.0096519 | 0.0096519 | 0.0096519 | 0.0 | 2.23 Comm | 0.0095253 | 0.0095253 | 0.0095253 | 0.0 | 2.20 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00038028 | 0.00038028 | 0.00038028 | 0.0 | 0.09 Other | | 0.05038 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 957077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957077 -410.28373 -410.28373 -9.2711137 -4.3194843 -32.748863 9.255006 -410.28373 0 957100 -410.28375 -410.28375 1.0581741 1.4690969 2.9350013 -1.2295758 -410.28375 0 957200 -410.28375 -410.28375 0.41526495 -0.98921993 1.0318826 1.2031322 -410.28375 0 957300 -410.28375 -410.28375 0.019681213 0.026649945 0.0074981493 0.024895543 -410.28375 0 957400 -410.28375 -410.28375 0.0023560016 0.0035709045 0.00070306477 0.0027940356 -410.28375 0 957500 -410.28375 -410.28375 1.897307e-07 2.3183957e-06 -1.6474729e-06 -1.0173072e-07 -410.28375 0 957600 -410.28375 -410.28375 1.0462602e-08 7.6246084e-09 5.8153e-09 1.7947899e-08 -410.28375 0 957641 -410.28375 -410.28375 5.739103e-10 2.6572466e-09 -6.4541647e-10 -2.9009928e-10 -410.28375 0 Loop time of 0.472308 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 = -410.283728702 -410.283748754 -410.283748754 Force two-norm initial, final = 0.0363572 6.23398e-12 Force max component initial, final = 0.0280247 2.27392e-12 Final line search alpha, max atom move = 1 2.27392e-12 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40553 | 0.40553 | 0.40553 | 0.0 | 85.86 Neigh | 0.0022027 | 0.0022027 | 0.0022027 | 0.0 | 0.47 Comm | 0.014706 | 0.014706 | 0.014706 | 0.0 | 3.11 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.03 Modify | 0.00054431 | 0.00054431 | 0.00054431 | 0.0 | 0.12 Other | | 0.04919 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 957641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957641 -410.29583 -410.29583 -89.692437 -40.183052 -95.465209 -133.42905 -410.29583 0 957700 -410.29601 -410.29601 -1.647893 -5.4473433 -2.0275845 2.5312488 -410.29601 0 957800 -410.29601 -410.29601 -0.26710008 -0.4427301 -0.81483705 0.45626692 -410.29601 0 957900 -410.29601 -410.29601 -0.27476663 -0.086404466 -0.48583488 -0.25206054 -410.29601 0 958000 -410.29601 -410.29601 -0.16119418 -0.19804634 -0.26214978 -0.023386408 -410.29601 0 958100 -410.29601 -410.29601 -0.0038444193 -0.0016415278 -0.0079319448 -0.0019597854 -410.29601 0 958200 -410.29601 -410.29601 -0.00055647817 -0.0034733647 -0.00097492504 0.0027788552 -410.29601 0 958300 -410.29601 -410.29601 -6.6557609e-06 2.0283136e-05 -7.0795162e-05 3.0544743e-05 -410.29601 0 958329 -410.29601 -410.29601 0.0002253923 0.0005099778 -2.0411984e-05 0.00018661107 -410.29601 0 Loop time of 0.712927 on 1 procs for 688 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.295828162 -410.296008887 -410.296008887 Force two-norm initial, final = 0.15633 4.67165e-07 Force max component initial, final = 0.11418 4.36383e-07 Final line search alpha, max atom move = 1 4.36383e-07 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62129 | 0.62129 | 0.62129 | 0.0 | 87.15 Neigh | 0.0046732 | 0.0046732 | 0.0046732 | 0.0 | 0.66 Comm | 0.018436 | 0.018436 | 0.018436 | 0.0 | 2.59 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.09 Other | | 0.0677 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 958329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958329 -410.31726 -410.31726 -139.29136 -2.9204068 -150.25877 -264.69492 -410.31726 0 958400 -410.31775 -410.31775 13.753585 20.473902 17.344726 3.4421269 -410.31775 0 958500 -410.31775 -410.31775 0.045566002 -0.097209333 0.33980734 -0.10590001 -410.31775 0 958600 -410.31775 -410.31775 -0.75392499 -0.55884215 -1.1103274 -0.59260537 -410.31775 0 958700 -410.31775 -410.31775 -0.01136186 -0.09171333 0.073675955 -0.016048206 -410.31775 0 958800 -410.31775 -410.31775 2.970135e-07 4.2720786e-07 1.0439896e-07 3.5943368e-07 -410.31775 0 958900 -410.31775 -410.31775 -1.1147667e-08 -9.8273795e-09 -1.1048911e-08 -1.256671e-08 -410.31775 0 Loop time of 0.646578 on 1 procs for 571 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 = -410.317264076 -410.317752157 -410.317752157 Force two-norm initial, final = 0.276296 2.95889e-11 Force max component initial, final = 0.226494 1.0753e-11 Final line search alpha, max atom move = 1 1.0753e-11 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54182 | 0.54182 | 0.54182 | 0.0 | 83.80 Neigh | 0.024737 | 0.024737 | 0.024737 | 0.0 | 3.83 Comm | 0.028513 | 0.028513 | 0.028513 | 0.0 | 4.41 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.02 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.09 Other | | 0.05081 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 958900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958900 -410.34632 -410.34632 -164.13828 87.249482 -199.88471 -379.77961 -410.34632 0 959000 -410.34717 -410.34717 -8.6830582 -10.465284 -8.3971557 -7.1867346 -410.34717 0 959100 -410.34717 -410.34717 -0.018712425 0.64027085 -0.74170672 0.0452986 -410.34717 0 959200 -410.34717 -410.34717 -0.19215346 -0.27344732 -0.20630341 -0.096709647 -410.34717 0 959300 -410.34717 -410.34717 0.0054509318 0.0063251182 0.003266965 0.0067607123 -410.34717 0 959400 -410.34717 -410.34717 -1.737055e-07 5.5573672e-07 -1.5828969e-06 5.0604372e-07 -410.34717 0 959497 -410.34717 -410.34717 -9.748428e-10 -5.7394496e-09 -1.5333053e-08 1.8147974e-08 -410.34717 0 Loop time of 0.8774 on 1 procs for 597 steps with 116 atoms 59.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.346315857 -410.347174137 -410.347174137 Force two-norm initial, final = 0.392315 2.30015e-11 Force max component initial, final = 0.324933 1.55278e-11 Final line search alpha, max atom move = 1 1.55278e-11 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74818 | 0.74818 | 0.74818 | 0.0 | 85.27 Neigh | 0.018091 | 0.018091 | 0.018091 | 0.0 | 2.06 Comm | 0.017136 | 0.017136 | 0.017136 | 0.0 | 1.95 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.07 Other | | 0.09328 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 959497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959497 -410.38088 -410.38088 -175.93135 183.85672 -246.7878 -464.86295 -410.38088 0 959500 -410.38105 -410.38105 145.68382 -121.33663 376.03412 182.35396 -410.38105 0 959600 -410.38206 -410.38206 -3.6745931 -11.297228 11.311443 -11.037994 -410.38206 0 959700 -410.38207 -410.38207 0.56710503 -0.77791551 1.8825701 0.5966605 -410.38207 0 959800 -410.38207 -410.38207 0.1459281 0.30053749 0.030615849 0.10663097 -410.38207 0 959900 -410.38207 -410.38207 -0.03508383 -0.030244489 -0.049811329 -0.025195671 -410.38207 0 960000 -410.38207 -410.38207 0.013661226 0.0083643119 0.0081865997 0.024432765 -410.38207 0 960100 -410.38207 -410.38207 0.00011151848 6.5512654e-05 0.00034066717 -7.1624384e-05 -410.38207 0 960200 -410.38207 -410.38207 -2.6171544e-08 2.8821847e-07 2.004262e-06 -2.3709951e-06 -410.38207 0 960287 -410.38207 -410.38207 5.6162231e-09 1.7153832e-10 8.3830036e-09 8.2941273e-09 -410.38207 0 Loop time of 0.743041 on 1 procs for 790 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.380882715 -410.382068972 -410.382068972 Force two-norm initial, final = 0.494531 1.13651e-11 Force max component initial, final = 0.397675 7.17097e-12 Final line search alpha, max atom move = 1 7.17097e-12 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60172 | 0.60172 | 0.60172 | 0.0 | 80.98 Neigh | 0.025277 | 0.025277 | 0.025277 | 0.0 | 3.40 Comm | 0.020637 | 0.020637 | 0.020637 | 0.0 | 2.78 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.10 Other | | 0.09453 | | | 12.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 960287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960287 -410.41758 -410.41758 -174.36801 258.83744 -289.16588 -492.77559 -410.41758 0 960300 -410.41864 -410.41864 -6.9738409 -46.279892 -40.107176 65.465546 -410.41864 0 960400 -410.41887 -410.41887 -9.9765808 -12.320353 -23.172008 5.562619 -410.41887 0 960500 -410.41887 -410.41887 -1.5158349 -0.19693807 -2.0131775 -2.3373892 -410.41887 0 960600 -410.41887 -410.41887 -0.52167299 -0.56680785 0.2067052 -1.2049163 -410.41887 0 960700 -410.41887 -410.41887 -0.0021267417 0.014881197 -0.049942263 0.02868084 -410.41887 0 960800 -410.41887 -410.41887 9.2495551e-05 0.00027925804 0.00059639775 -0.00059816914 -410.41887 0 960866 -410.41887 -410.41887 -6.7724812e-06 -0.00014907954 1.503444e-06 0.00012725865 -410.41887 0 Loop time of 0.437003 on 1 procs for 579 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.417575921 -410.418872593 -410.418872593 Force two-norm initial, final = 0.552634 1.75572e-07 Force max component initial, final = 0.421489 1.27461e-07 Final line search alpha, max atom move = 1 1.27461e-07 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36134 | 0.36134 | 0.36134 | 0.0 | 82.69 Neigh | 0.018539 | 0.018539 | 0.018539 | 0.0 | 4.24 Comm | 0.014521 | 0.014521 | 0.014521 | 0.0 | 3.32 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.11 Other | | 0.04202 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 960866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960866 -410.45097 -410.45097 -148.5755 311.03584 -321.55211 -435.21022 -410.45097 0 960900 -410.45194 -410.45194 -15.920134 -12.894145 -45.173814 10.307558 -410.45194 0 961000 -410.45201 -410.45201 -0.05646425 -0.15478156 0.20555116 -0.22016235 -410.45201 0 961100 -410.45201 -410.45201 -0.71633086 -1.022292 -0.48659046 -0.64011015 -410.45201 0 961200 -410.45201 -410.45201 -0.11409203 -0.14751103 -0.045127042 -0.14963802 -410.45201 0 961300 -410.45201 -410.45201 0.0014327583 0.0011962765 0.0014684626 0.0016335359 -410.45201 0 961400 -410.45201 -410.45201 4.5604635e-06 -2.0763191e-05 3.8489726e-05 -4.0451444e-06 -410.45201 0 961500 -410.45201 -410.45201 3.1032614e-08 -2.9347063e-08 5.3549678e-07 -4.1305187e-07 -410.45201 0 961573 -410.45201 -410.45201 -1.0683999e-09 -2.9759448e-09 -4.1124049e-09 3.8831499e-09 -410.45201 0 Loop time of 0.75315 on 1 procs for 707 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 = -410.450970931 -410.452011133 -410.452011133 Force two-norm initial, final = 0.546215 1.04922e-11 Force max component initial, final = 0.372194 3.51718e-12 Final line search alpha, max atom move = 1 3.51718e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6115 | 0.6115 | 0.6115 | 0.0 | 81.19 Neigh | 0.032561 | 0.032561 | 0.032561 | 0.0 | 4.32 Comm | 0.031279 | 0.031279 | 0.031279 | 0.0 | 4.15 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.09 Other | | 0.07699 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 961573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961573 -410.47375 -410.47375 -90.553122 344.65956 -338.06924 -278.24969 -410.47375 0 961600 -410.47423 -410.47423 -0.45811012 -8.2496287 5.6087371 1.2665612 -410.47423 0 961700 -410.47426 -410.47426 2.6577339 2.0140509 0.035214923 5.9239359 -410.47426 0 961800 -410.47426 -410.47426 2.2628706 3.1561255 4.2649753 -0.63248882 -410.47426 0 961900 -410.47426 -410.47426 1.051923 0.73636971 0.1439754 2.275424 -410.47426 0 962000 -410.47426 -410.47426 0.17454958 -0.05612084 0.1809429 0.39882668 -410.47426 0 962100 -410.47426 -410.47426 0.012369595 0.03316912 0.042381337 -0.038441672 -410.47426 0 962200 -410.47426 -410.47426 0.063387669 0.099661705 0.044076398 0.046424905 -410.47426 0 962300 -410.47426 -410.47426 -9.6931934e-06 -2.4336261e-05 -6.3991824e-05 5.9248505e-05 -410.47426 0 962400 -410.47426 -410.47426 -4.0365368e-07 -4.6314324e-07 -2.4390255e-06 1.6912077e-06 -410.47426 0 962466 -410.47426 -410.47426 -1.896564e-10 3.2698797e-09 3.1485134e-09 -6.9873623e-09 -410.47426 0 Loop time of 0.766022 on 1 procs for 893 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.47375213 -410.474259644 -410.474259644 Force two-norm initial, final = 0.482646 8.61095e-12 Force max component initial, final = 0.294716 5.97532e-12 Final line search alpha, max atom move = 1 5.97532e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64392 | 0.64392 | 0.64392 | 0.0 | 84.06 Neigh | 0.015707 | 0.015707 | 0.015707 | 0.0 | 2.05 Comm | 0.024873 | 0.024873 | 0.024873 | 0.0 | 3.25 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00091958 | 0.00091958 | 0.00091958 | 0.0 | 0.12 Other | | 0.08043 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 962466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962466 -410.47808 -410.47808 -2.9676756 353.73968 -334.3771 -28.265613 -410.47808 0 962500 -410.47821 -410.47821 0.79144468 2.763988 -0.99310712 0.60345319 -410.47821 0 962600 -410.47821 -410.47821 0.91349678 1.7473907 -0.59840824 1.5915079 -410.47821 0 962700 -410.47821 -410.47821 1.3266574 0.66099145 0.8571423 2.4618385 -410.47821 0 962800 -410.47821 -410.47821 0.63606605 1.1739518 1.3710849 -0.63683844 -410.47821 0 962900 -410.47821 -410.47821 -0.80823298 -1.0519841 0.61630003 -1.9890149 -410.47821 0 963000 -410.47821 -410.47821 -0.025515583 -0.03171295 -0.014439473 -0.030394325 -410.47821 0 963100 -410.47821 -410.47821 0.0066893129 0.0093839858 0.00052397954 0.010159973 -410.47821 0 963129 -410.47821 -410.47821 -0.00024586141 0.0059660881 -0.0070787727 0.00037510037 -410.47821 0 Loop time of 0.547837 on 1 procs for 663 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.478081259 -410.478211755 -410.478211755 Force two-norm initial, final = 0.417623 9.45979e-06 Force max component initial, final = 0.302456 6.05422e-06 Final line search alpha, max atom move = 1 6.05422e-06 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4665 | 0.4665 | 0.4665 | 0.0 | 85.15 Neigh | 0.0053272 | 0.0053272 | 0.0053272 | 0.0 | 0.97 Comm | 0.017431 | 0.017431 | 0.017431 | 0.0 | 3.18 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.03 Modify | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.12 Other | | 0.05778 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 963129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963129 -410.45795 -410.45795 103.75222 331.64727 -308.84719 288.45657 -410.45795 0 963200 -410.45844 -410.45844 2.9377948 2.2248177 8.9393489 -2.3507823 -410.45844 0 963300 -410.45845 -410.45845 2.9673324 -0.054849487 3.7267996 5.2300471 -410.45845 0 963400 -410.45845 -410.45845 1.9378524 2.9254129 -0.28751126 3.1756557 -410.45845 0 963500 -410.45845 -410.45845 1.9804847 3.0423969 1.8821042 1.0169532 -410.45845 0 963600 -410.45845 -410.45845 -0.0022038285 0.011585794 0.010930291 -0.02912757 -410.45845 0 963610 -410.45845 -410.45845 -0.0016148028 -0.0066787098 -0.015151613 0.016985915 -410.45845 0 Loop time of 0.418368 on 1 procs for 481 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 = -410.457947314 -410.458450991 -410.458450991 Force two-norm initial, final = 0.466063 2.1201e-05 Force max component initial, final = 0.283565 1.45223e-05 Final line search alpha, max atom move = 1 1.45223e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34476 | 0.34476 | 0.34476 | 0.0 | 82.41 Neigh | 0.01878 | 0.01878 | 0.01878 | 0.0 | 4.49 Comm | 0.013466 | 0.013466 | 0.013466 | 0.0 | 3.22 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.11 Other | | 0.0408 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 963610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963610 -410.41151 -410.41151 213.23151 278.46435 -262.99544 624.22563 -410.41151 0 963700 -410.41343 -410.41343 3.554892 0.5171185 4.6672859 5.4802715 -410.41343 0 963800 -410.41344 -410.41344 2.7637201 -0.30886268 5.7351754 2.8648476 -410.41344 0 963900 -410.41344 -410.41344 1.2224293 1.4988123 1.8858092 0.28266623 -410.41344 0 964000 -410.41345 -410.41345 -0.9062979 -4.8731418 3.6716999 -1.5174518 -410.41345 0 964100 -410.41345 -410.41345 0.19050936 0.2152311 0.11574251 0.24055447 -410.41345 0 964200 -410.41345 -410.41345 0.011387075 0.035566991 -0.022466272 0.021060505 -410.41345 0 964300 -410.41345 -410.41345 -0.042142939 0.010640125 -0.055461628 -0.081607314 -410.41345 0 964400 -410.41345 -410.41345 0.00011581016 0.00048705015 -0.00021647666 7.6857001e-05 -410.41345 0 964500 -410.41345 -410.41345 7.2305591e-08 2.2710188e-07 -5.7542825e-08 4.7357715e-08 -410.41345 0 964537 -410.41345 -410.41345 -8.3080078e-10 3.8678935e-09 -4.7819722e-09 -1.5783236e-09 -410.41345 0 Loop time of 0.765 on 1 procs for 927 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.411512431 -410.413446558 -410.413446558 Force two-norm initial, final = 0.648815 9.8027e-12 Force max component initial, final = 0.533771 4.09078e-12 Final line search alpha, max atom move = 1 4.09078e-12 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63795 | 0.63795 | 0.63795 | 0.0 | 83.39 Neigh | 0.022741 | 0.022741 | 0.022741 | 0.0 | 2.97 Comm | 0.025178 | 0.025178 | 0.025178 | 0.0 | 3.29 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00097346 | 0.00097346 | 0.00097346 | 0.0 | 0.13 Other | | 0.07798 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15637 ave 15637 max 15637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15637 Ave neighs/atom = 134.802 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 : 964537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964537 -410.34181 -410.34181 304.64169 199.68224 -203.04447 917.28731 -410.34181 0 964600 -410.34577 -410.34577 -30.104031 -47.557982 -31.016626 -11.737485 -410.34577 0 964700 -410.34584 -410.34584 -0.50554349 1.1236204 -3.6409988 1.0007478 -410.34584 0 964800 -410.34584 -410.34584 1.3085237 3.4785286 -0.46054076 0.90758321 -410.34584 0 964900 -410.34584 -410.34584 0.02833109 -0.024618396 0.12484179 -0.015230129 -410.34584 0 965000 -410.34584 -410.34584 0.00055787806 -0.00048012799 -0.0015834537 0.0037372159 -410.34584 0 965100 -410.34584 -410.34584 0.00016956378 -0.00030006512 -2.3288139e-05 0.00083204459 -410.34584 0 965200 -410.34584 -410.34584 4.404092e-06 2.6069993e-05 7.8789447e-07 -1.3645611e-05 -410.34584 0 965300 -410.34584 -410.34584 -2.3989278e-08 2.6444412e-07 -1.9091962e-07 -1.4549234e-07 -410.34584 0 965383 -410.34584 -410.34584 2.5608213e-08 1.6441875e-08 3.089907e-08 2.9483695e-08 -410.34584 0 Loop time of 0.682911 on 1 procs for 846 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.341806823 -410.345843926 -410.345843926 Force two-norm initial, final = 0.85999 3.98507e-11 Force max component initial, final = 0.784503 2.64376e-11 Final line search alpha, max atom move = 1 2.64376e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56362 | 0.56362 | 0.56362 | 0.0 | 82.53 Neigh | 0.026573 | 0.026573 | 0.026573 | 0.0 | 3.89 Comm | 0.022859 | 0.022859 | 0.022859 | 0.0 | 3.35 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 0.11 Other | | 0.06892 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 965383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965383 -410.25499 -410.25499 362.89807 105.6731 -139.21705 1122.2382 -410.25499 0 965400 -410.26017 -410.26017 23.709714 -16.500238 28.738779 58.8906 -410.26017 0 965500 -410.26097 -410.26097 10.526662 36.135324 -21.176764 16.621425 -410.26097 0 965600 -410.26097 -410.26097 -1.8787086 -1.8862963 -3.6838397 -0.06598995 -410.26097 0 965700 -410.26098 -410.26098 0.10300937 0.3380277 -0.22830028 0.19930067 -410.26098 0 965800 -410.26098 -410.26098 0.13091931 0.37189904 0.20819196 -0.18733308 -410.26098 0 965900 -410.26098 -410.26098 0.012365833 -0.0063714363 0.028587646 0.01488129 -410.26098 0 966000 -410.26098 -410.26098 0.015731139 0.010297423 0.028105996 0.0087899987 -410.26098 0 966100 -410.26098 -410.26098 -0.0047485217 -0.0038819501 -0.0057642944 -0.0045993205 -410.26098 0 966200 -410.26098 -410.26098 -0.0001575989 -0.00016460379 -0.00015713732 -0.00015105559 -410.26098 0 966300 -410.26098 -410.26098 -8.7971689e-09 -5.6679096e-09 -4.0475886e-08 1.9752289e-08 -410.26098 0 966370 -410.26098 -410.26098 -2.4612955e-08 9.9705256e-09 9.4498944e-09 -9.3259286e-08 -410.26098 0 Loop time of 0.807639 on 1 procs for 987 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.254989168 -410.260975181 -410.260975181 Force two-norm initial, final = 1.02298 8.37997e-11 Force max component initial, final = 0.960022 7.97603e-11 Final line search alpha, max atom move = 1 7.97603e-11 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66908 | 0.66908 | 0.66908 | 0.0 | 82.84 Neigh | 0.028553 | 0.028553 | 0.028553 | 0.0 | 3.54 Comm | 0.026951 | 0.026951 | 0.026951 | 0.0 | 3.34 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.02 Modify | 0.00091696 | 0.00091696 | 0.00091696 | 0.0 | 0.11 Other | | 0.08194 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 966370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966370 -410.15784 -410.15784 392.99522 16.468165 -78.915402 1241.4329 -410.15784 0 966400 -410.16465 -410.16465 42.603297 64.412246 25.696656 37.700989 -410.16465 0 966500 -410.1651 -410.1651 4.6810255 -2.3124801 10.453775 5.9017819 -410.1651 0 966600 -410.16511 -410.16511 -1.3140709 -0.60661525 -2.0516645 -1.283933 -410.16511 0 966700 -410.16511 -410.16511 0.0082598205 0.026362299 -0.0068276658 0.0052448282 -410.16511 0 966800 -410.16511 -410.16511 -0.00024782178 -0.00090665038 0.00032165753 -0.00015847249 -410.16511 0 966900 -410.16511 -410.16511 -2.037822e-06 -1.1087865e-06 -2.4186335e-06 -2.5860462e-06 -410.16511 0 966975 -410.16511 -410.16511 -8.4866322e-09 -5.7184957e-09 -3.1161248e-09 -1.6625276e-08 -410.16511 0 Loop time of 0.512037 on 1 procs for 605 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.157840355 -410.165110778 -410.165110778 Force two-norm initial, final = 1.12425 1.72136e-11 Force max component initial, final = 1.06229 1.4223e-11 Final line search alpha, max atom move = 1 1.4223e-11 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41158 | 0.41158 | 0.41158 | 0.0 | 80.38 Neigh | 0.032219 | 0.032219 | 0.032219 | 0.0 | 6.29 Comm | 0.017508 | 0.017508 | 0.017508 | 0.0 | 3.42 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.11 Other | | 0.05005 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 966975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966975 -410.0568 -410.0568 410.61054 -47.295471 -27.683383 1306.8105 -410.0568 0 967000 -410.06403 -410.06403 -31.317076 52.956425 -23.715364 -123.19229 -410.06403 0 967100 -410.06467 -410.06467 -2.4928775 2.7922271 1.2682337 -11.539093 -410.06467 0 967200 -410.06467 -410.06467 -0.27621969 -0.33874762 -0.29117328 -0.19873819 -410.06467 0 967300 -410.06467 -410.06467 -0.30759459 0.2056005 -0.9648524 -0.16353187 -410.06467 0 967400 -410.06467 -410.06467 0.00017361875 -0.0011408024 -0.0028825011 0.0045441598 -410.06467 0 967500 -410.06467 -410.06467 -3.1816582e-09 -1.812793e-08 2.2799462e-08 -1.4216507e-08 -410.06467 0 967570 -410.06467 -410.06467 7.5653604e-09 5.1582518e-09 1.0281567e-08 7.2562621e-09 -410.06467 0 Loop time of 0.514272 on 1 procs for 595 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 = -410.056799771 -410.064671667 -410.064671667 Force two-norm initial, final = 1.18239 1.40213e-11 Force max component initial, final = 1.11858 8.80341e-12 Final line search alpha, max atom move = 1 8.80341e-12 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40746 | 0.40746 | 0.40746 | 0.0 | 79.23 Neigh | 0.04133 | 0.04133 | 0.04133 | 0.0 | 8.04 Comm | 0.017721 | 0.017721 | 0.017721 | 0.0 | 3.45 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.11 Other | | 0.0471 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 101 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 967570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967570 -409.95793 -409.95793 418.18106 -83.317071 7.2333821 1330.6269 -409.95793 0 967600 -409.96539 -409.96539 -6.5037438 -5.7823855 -14.847472 1.1186264 -409.96539 0 967700 -409.96576 -409.96576 5.6942095 4.8521864 3.6563703 8.5740718 -409.96576 0 967800 -409.96576 -409.96576 -1.0932544 -0.93371569 0.29733498 -2.6433825 -409.96576 0 967900 -409.96576 -409.96576 -0.89397589 -0.7597899 -2.1252252 0.20308744 -409.96576 0 968000 -409.96576 -409.96576 0.045657341 0.080513783 -0.011914657 0.068372896 -409.96576 0 968047 -409.96576 -409.96576 -0.073161585 -0.07935414 -0.13700176 -0.0031288574 -409.96576 0 Loop time of 0.436984 on 1 procs for 477 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.957925692 -409.965759376 -409.965759376 Force two-norm initial, final = 1.20271 0.000141178 Force max component initial, final = 1.13934 0.000117343 Final line search alpha, max atom move = 1 0.000117343 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34471 | 0.34471 | 0.34471 | 0.0 | 78.88 Neigh | 0.03314 | 0.03314 | 0.03314 | 0.0 | 7.58 Comm | 0.014923 | 0.014923 | 0.014923 | 0.0 | 3.42 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.03 Modify | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.12 Other | | 0.04355 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 968047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968047 -409.86613 -409.86613 404.00877 -107.1417 21.518185 1297.6498 -409.86613 0 968100 -409.87312 -409.87312 -15.638573 24.822588 -66.132912 -5.6053944 -409.87312 0 968200 -409.87326 -409.87326 0.30299507 -3.3732719 2.5448783 1.7373788 -409.87326 0 968300 -409.87326 -409.87326 -0.25891914 -0.48484116 -0.1027479 -0.18916837 -409.87326 0 968400 -409.87326 -409.87326 0.0074799741 0.040784559 0.058956562 -0.077301199 -409.87326 0 968500 -409.87326 -409.87326 8.3560475e-05 0.0004008541 9.9545907e-05 -0.00024971858 -409.87326 0 968600 -409.87326 -409.87326 6.8218703e-06 -4.8190681e-07 6.1841785e-06 1.4763339e-05 -409.87326 0 968700 -409.87326 -409.87326 -2.1881942e-07 2.185947e-07 -8.0278105e-08 -7.9477485e-07 -409.87326 0 968800 -409.87326 -409.87326 -5.8182822e-09 -8.7523052e-09 -3.2663838e-09 -5.4361576e-09 -409.87326 0 968803 -409.87326 -409.87326 -4.1299713e-08 -3.7922775e-08 -6.0338654e-08 -2.5637708e-08 -409.87326 0 Loop time of 0.631083 on 1 procs for 756 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.866126525 -409.873262684 -409.873262684 Force two-norm initial, final = 1.17152 6.68269e-11 Force max component initial, final = 1.11149 5.16984e-11 Final line search alpha, max atom move = 1 5.16984e-11 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51579 | 0.51579 | 0.51579 | 0.0 | 81.73 Neigh | 0.030446 | 0.030446 | 0.030446 | 0.0 | 4.82 Comm | 0.021015 | 0.021015 | 0.021015 | 0.0 | 3.33 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.03 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.12 Other | | 0.06292 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 968803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968803 -409.88895 -409.88895 -81.44931 -26.373949 40.310069 -258.28405 -409.88895 0 968900 -409.88918 -409.88918 6.8978635 2.4229746 12.528358 5.7422582 -409.88918 0 969000 -409.88919 -409.88919 1.044982 2.8233974 0.3398435 -0.028294956 -409.88919 0 969100 -409.88919 -409.88919 0.69772186 -0.52712747 -0.20235389 2.8226469 -409.88919 0 969200 -409.88919 -409.88919 0.0049546935 -0.24620747 0.14258065 0.11849089 -409.88919 0 969300 -409.88919 -409.88919 -0.00090300115 -0.0012101866 -0.000249773 -0.0012490438 -409.88919 0 969320 -409.88919 -409.88919 -0.00013206667 -1.1016655e-05 -0.00033450461 -5.0678742e-05 -409.88919 0 Loop time of 0.454128 on 1 procs for 517 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 = -409.888945965 -409.889185744 -409.889185744 Force two-norm initial, final = 0.232404 9.57493e-07 Force max component initial, final = 0.221307 2.86585e-07 Final line search alpha, max atom move = 1 2.86585e-07 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37379 | 0.37379 | 0.37379 | 0.0 | 82.31 Neigh | 0.018282 | 0.018282 | 0.018282 | 0.0 | 4.03 Comm | 0.015056 | 0.015056 | 0.015056 | 0.0 | 3.32 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 0.12 Other | | 0.04635 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 969320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969320 -409.80017 -409.80017 350.1334 -145.07012 14.210425 1181.2599 -409.80017 0 969400 -409.80588 -409.80588 10.144884 28.87456 -23.512698 25.07279 -409.80588 0 969500 -409.80595 -409.80595 3.1261623 -1.3163934 6.7132456 3.9816347 -409.80595 0 969600 -409.80595 -409.80595 -0.020132782 -0.049806604 -0.028855054 0.018263313 -409.80595 0 969700 -409.80595 -409.80595 -0.0030318081 -0.0052844514 -0.0020785201 -0.0017324528 -409.80595 0 969800 -409.80595 -409.80595 3.0575563e-07 3.6366476e-07 2.4660242e-07 3.0699969e-07 -409.80595 0 969900 -409.80595 -409.80595 -1.1090918e-09 -6.0306003e-09 1.0821029e-08 -8.117704e-09 -409.80595 0 969943 -409.80595 -409.80595 1.8585799e-09 3.5562944e-09 3.8949721e-09 -1.8755268e-09 -409.80595 0 Loop time of 0.51794 on 1 procs for 623 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 = -409.800171746 -409.8059475 -409.8059475 Force two-norm initial, final = 1.06868 5.58673e-12 Force max component initial, final = 1.01207 3.33804e-12 Final line search alpha, max atom move = 1 3.33804e-12 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.421 | 0.421 | 0.421 | 0.0 | 81.28 Neigh | 0.027771 | 0.027771 | 0.027771 | 0.0 | 5.36 Comm | 0.017441 | 0.017441 | 0.017441 | 0.0 | 3.37 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.11 Other | | 0.051 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 969943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969943 -409.72905 -409.72905 305.46837 -145.17332 13.265224 1048.3132 -409.72905 0 970000 -409.73341 -409.73341 -0.47282755 -23.081738 29.326582 -7.6633265 -409.73341 0 970100 -409.73352 -409.73352 5.7543421 3.7019562 7.7415745 5.8194956 -409.73352 0 970200 -409.73353 -409.73353 -1.6831796 0.065516039 -3.3789939 -1.7360608 -409.73353 0 970300 -409.73353 -409.73353 0.41607166 0.3875827 0.22231858 0.63831371 -409.73353 0 970400 -409.73353 -409.73353 8.9614908e-06 -0.0012108498 -0.0010202728 0.0022580071 -409.73353 0 970500 -409.73353 -409.73353 -6.6273506e-06 -6.5176845e-06 -5.6046218e-06 -7.7597455e-06 -409.73353 0 970600 -409.73353 -409.73353 1.3410605e-07 9.6048627e-08 2.5312313e-07 5.3146389e-08 -409.73353 0 970670 -409.73353 -409.73353 -5.8218101e-10 -4.4528703e-09 -4.6841236e-09 7.3904509e-09 -409.73353 0 Loop time of 0.630793 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 = -409.729050011 -409.733526879 -409.733526879 Force two-norm initial, final = 0.949098 9.36225e-12 Force max component initial, final = 0.898448 6.33313e-12 Final line search alpha, max atom move = 1 6.33313e-12 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50953 | 0.50953 | 0.50953 | 0.0 | 80.78 Neigh | 0.034528 | 0.034528 | 0.034528 | 0.0 | 5.47 Comm | 0.02099 | 0.02099 | 0.02099 | 0.0 | 3.33 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 0.11 Other | | 0.06494 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 970670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970670 -409.66948 -409.66948 254.85925 -130.53162 9.9319081 885.17747 -409.66948 0 970700 -409.6725 -409.6725 -87.926674 -70.425312 -156.79171 -36.563 -409.6725 0 970800 -409.67265 -409.67265 -1.9731658 -3.4977168 -0.23957379 -2.1822066 -409.67265 0 970900 -409.67266 -409.67266 -0.30930154 -0.71146207 0.17410236 -0.39054491 -409.67266 0 971000 -409.67266 -409.67266 -0.18021443 0.045384207 -0.43756592 -0.14846158 -409.67266 0 971100 -409.67266 -409.67266 0.1455922 0.13190147 0.068957616 0.2359175 -409.67266 0 971200 -409.67266 -409.67266 -0.00081621923 -0.00017822947 -0.00061262059 -0.0016578076 -409.67266 0 971300 -409.67266 -409.67266 4.9688551e-05 4.4595229e-05 5.6912032e-05 4.755839e-05 -409.67266 0 971400 -409.67266 -409.67266 2.9968514e-06 1.0995129e-06 6.9182765e-07 7.1992136e-06 -409.67266 0 971483 -409.67266 -409.67266 6.4007334e-10 1.7053981e-09 -2.5475811e-09 2.762403e-09 -409.67266 0 Loop time of 0.597989 on 1 procs for 813 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 = -409.669475256 -409.672655264 -409.672655264 Force two-norm initial, final = 0.802035 5.92682e-12 Force max component initial, final = 0.758846 2.36792e-12 Final line search alpha, max atom move = 1 2.36792e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50409 | 0.50409 | 0.50409 | 0.0 | 84.30 Neigh | 0.016914 | 0.016914 | 0.016914 | 0.0 | 2.83 Comm | 0.01918 | 0.01918 | 0.01918 | 0.0 | 3.21 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.12 Other | | 0.05698 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 971483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971483 -409.62121 -409.62121 208.15188 -93.898298 6.3925258 711.9614 -409.62121 0 971500 -409.62303 -409.62303 19.102992 24.750034 16.376157 16.182786 -409.62303 0 971600 -409.62327 -409.62327 1.0712875 0.46937571 1.9696944 0.77479233 -409.62327 0 971700 -409.62328 -409.62328 -0.15848745 -0.12397117 -0.12003928 -0.2314519 -409.62328 0 971800 -409.62328 -409.62328 0.011835095 0.012674708 0.014088463 0.008742113 -409.62328 0 971900 -409.62328 -409.62328 3.8331998e-05 0.00064238039 -0.0016517936 0.0011244092 -409.62328 0 972000 -409.62328 -409.62328 -3.5711645e-07 -3.4794849e-07 -3.5013567e-07 -3.7326518e-07 -409.62328 0 972100 -409.62328 -409.62328 8.1701708e-10 -2.0042938e-09 -2.1586458e-10 4.6712097e-09 -409.62328 0 972114 -409.62328 -409.62328 2.8616195e-09 1.4876298e-09 2.2977551e-09 4.7994736e-09 -409.62328 0 Loop time of 0.486799 on 1 procs for 631 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 = -409.621212155 -409.623281205 -409.623281205 Force two-norm initial, final = 0.643933 6.12174e-12 Force max component initial, final = 0.610495 4.11518e-12 Final line search alpha, max atom move = 1 4.11518e-12 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39954 | 0.39954 | 0.39954 | 0.0 | 82.08 Neigh | 0.023217 | 0.023217 | 0.023217 | 0.0 | 4.77 Comm | 0.016125 | 0.016125 | 0.016125 | 0.0 | 3.31 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.03 Modify | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 0.13 Other | | 0.04714 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 972114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972114 -409.58416 -409.58416 165.7799 -43.855091 4.2998398 536.89494 -409.58416 0 972200 -409.58535 -409.58535 3.1411667 7.5151275 2.6720116 -0.76363899 -409.58535 0 972300 -409.58536 -409.58536 0.32539203 0.58390288 0.43986901 -0.047595818 -409.58536 0 972400 -409.58536 -409.58536 0.30882236 0.1005811 0.7624843 0.063401697 -409.58536 0 972500 -409.58536 -409.58536 -0.0096002907 -0.061889438 -0.027400612 0.060489178 -409.58536 0 972600 -409.58536 -409.58536 -8.2777794e-06 -0.00022716104 0.00028552621 -8.3198508e-05 -409.58536 0 972700 -409.58536 -409.58536 -6.7460632e-06 -5.5648109e-06 -7.0651009e-06 -7.6082779e-06 -409.58536 0 972800 -409.58536 -409.58536 1.3615745e-08 7.089737e-09 3.129612e-08 2.4613784e-09 -409.58536 0 972811 -409.58536 -409.58536 2.3523507e-09 3.6198847e-10 -7.202316e-10 7.4152953e-09 -409.58536 0 Loop time of 0.529892 on 1 procs for 697 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 = -409.584161852 -409.585357807 -409.585357807 Force two-norm initial, final = 0.483572 9.44167e-12 Force max component initial, final = 0.460469 6.35949e-12 Final line search alpha, max atom move = 1 6.35949e-12 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44831 | 0.44831 | 0.44831 | 0.0 | 84.60 Neigh | 0.012242 | 0.012242 | 0.012242 | 0.0 | 2.31 Comm | 0.017275 | 0.017275 | 0.017275 | 0.0 | 3.26 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.03 Modify | 0.0009706 | 0.0009706 | 0.0009706 | 0.0 | 0.18 Other | | 0.05096 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 972811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972811 -409.55878 -409.55878 118.88801 -5.0308987 2.1316767 359.56325 -409.55878 0 972900 -409.55933 -409.55933 -2.8492049 1.9511292 -5.897556 -4.6011878 -409.55933 0 973000 -409.55933 -409.55933 -1.7087278 -2.009745 -1.2031932 -1.9132451 -409.55933 0 973100 -409.55933 -409.55933 0.0389357 0.043370937 0.10132516 -0.027889001 -409.55933 0 973200 -409.55933 -409.55933 0.0094662479 0.023288704 -0.010810989 0.015921029 -409.55933 0 973300 -409.55933 -409.55933 4.4045101e-06 1.3260972e-05 -5.1548269e-06 5.1073847e-06 -409.55933 0 973400 -409.55933 -409.55933 9.3999063e-08 3.0115611e-08 -1.3139104e-08 2.6502068e-07 -409.55933 0 973484 -409.55933 -409.55933 -2.3912825e-08 -1.5037783e-08 -1.501706e-08 -4.1683632e-08 -409.55933 0 Loop time of 0.537115 on 1 procs for 673 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 = -409.558781945 -409.559334255 -409.559334255 Force two-norm initial, final = 0.323282 4.11412e-11 Force max component initial, final = 0.308428 3.57551e-11 Final line search alpha, max atom move = 1 3.57551e-11 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45489 | 0.45489 | 0.45489 | 0.0 | 84.69 Neigh | 0.010615 | 0.010615 | 0.010615 | 0.0 | 1.98 Comm | 0.016731 | 0.016731 | 0.016731 | 0.0 | 3.11 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.11 Other | | 0.0542 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15597 ave 15597 max 15597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15597 Ave neighs/atom = 134.457 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 : 973484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973484 -409.546 -409.546 62.960935 11.333532 -2.9231113 180.47238 -409.546 0 973500 -409.54613 -409.54613 -5.5385649 -1.4344578 -4.9960225 -10.185214 -409.54613 0 973600 -409.54614 -409.54614 1.0000437 -1.7132736 2.0259841 2.6874208 -409.54614 0 973700 -409.54614 -409.54614 1.1878493 2.0574467 0.88928534 0.61681602 -409.54614 0 973800 -409.54614 -409.54614 -1.1614493 -1.3372598 -0.892683 -1.254405 -409.54614 0 973900 -409.54614 -409.54614 -0.0017502284 0.030596053 -0.082524619 0.046677881 -409.54614 0 974000 -409.54614 -409.54614 -0.00073978431 -0.00077708804 -0.0010138017 -0.00042846315 -409.54614 0 974100 -409.54614 -409.54614 3.3453421e-06 -7.5794644e-06 1.3145456e-05 4.4700344e-06 -409.54614 0 974200 -409.54614 -409.54614 4.1676395e-08 3.4199257e-08 1.4324818e-08 7.6505111e-08 -409.54614 0 974300 -409.54614 -409.54614 -1.7869933e-08 -2.3673124e-08 8.1187405e-09 -3.8055415e-08 -409.54614 0 974331 -409.54614 -409.54614 3.6717285e-09 2.982921e-09 5.7312277e-09 2.3010368e-09 -409.54614 0 Loop time of 0.65898 on 1 procs for 847 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 = -409.54599631 -409.54614476 -409.54614476 Force two-norm initial, final = 0.163 6.57741e-12 Force max component initial, final = 0.154824 4.91706e-12 Final line search alpha, max atom move = 1 4.91706e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56047 | 0.56047 | 0.56047 | 0.0 | 85.05 Neigh | 0.01213 | 0.01213 | 0.01213 | 0.0 | 1.84 Comm | 0.02151 | 0.02151 | 0.02151 | 0.0 | 3.26 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.03 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.11 Other | | 0.06393 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 974331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974331 -409.54652 -409.54652 2.2956985 14.738299 -11.15193 3.3007265 -409.54652 0 974400 -409.54653 -409.54653 -0.0016304231 -0.44155804 -0.2621438 0.69881057 -409.54653 0 974500 -409.54653 -409.54653 0.56552262 0.021327691 1.046029 0.62921117 -409.54653 0 974600 -409.54653 -409.54653 -0.012481801 0.015688869 -0.011476673 -0.0416576 -409.54653 0 974700 -409.54653 -409.54653 0.0022890992 0.0061283756 -0.00049800109 0.001236923 -409.54653 0 974800 -409.54653 -409.54653 7.6884966e-08 6.1479928e-08 -6.4539546e-07 8.1457043e-07 -409.54653 0 974804 -409.54653 -409.54653 4.0056461e-06 -6.4409509e-06 -3.3632865e-06 2.1821176e-05 -409.54653 0 Loop time of 0.341245 on 1 procs for 473 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.546520767 -409.54653034 -409.54653034 Force two-norm initial, final = 0.0206965 1.98651e-08 Force max component initial, final = 0.0126445 1.87211e-08 Final line search alpha, max atom move = 1 1.87211e-08 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29593 | 0.29593 | 0.29593 | 0.0 | 86.72 Neigh | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.21 Comm | 0.010472 | 0.010472 | 0.010472 | 0.0 | 3.07 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.03 Modify | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.12 Other | | 0.03361 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 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 : 974804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974804 -409.56017 -409.56017 -57.972876 14.523807 -18.592448 -169.84999 -409.56017 0 974900 -409.56031 -409.56031 -1.0482255 -6.0350765 -3.7151642 6.6055641 -409.56031 0 975000 -409.56031 -409.56031 0.97042841 1.8765126 0.58673811 0.44803452 -409.56031 0 975100 -409.56031 -409.56031 0.45807719 0.84896453 0.47345717 0.051809886 -409.56031 0 975200 -409.56031 -409.56031 0.057829779 0.12846034 0.085349796 -0.040320799 -409.56031 0 975300 -409.56031 -409.56031 0.0015889504 0.001738608 0.0020280577 0.0010001853 -409.56031 0 975400 -409.56031 -409.56031 3.4751419e-06 -4.6568113e-06 7.3403589e-06 7.7418781e-06 -409.56031 0 975488 -409.56031 -409.56031 1.5319937e-08 -4.0148956e-08 2.4206935e-08 6.1901832e-08 -409.56031 0 Loop time of 0.520724 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 = -409.560169209 -409.560310088 -409.560310088 Force two-norm initial, final = 0.154939 7.17997e-11 Force max component initial, final = 0.14572 5.3108e-11 Final line search alpha, max atom move = 1 5.3108e-11 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44335 | 0.44335 | 0.44335 | 0.0 | 85.14 Neigh | 0.009198 | 0.009198 | 0.009198 | 0.0 | 1.77 Comm | 0.01634 | 0.01634 | 0.01634 | 0.0 | 3.14 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.12 Other | | 0.05111 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15581 ave 15581 max 15581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15581 Ave neighs/atom = 134.319 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 : 975488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975488 -409.58594 -409.58594 -112.92586 22.415261 -21.568142 -339.62469 -409.58594 0 975500 -409.58639 -409.58639 -58.79678 -45.399226 -79.942345 -51.04877 -409.58639 0 975600 -409.58646 -409.58646 -2.7751894 0.21356231 -0.40907814 -8.1300524 -409.58646 0 975700 -409.58646 -409.58646 -0.62218146 -0.86414351 -1.7889291 0.78652822 -409.58646 0 975800 -409.58646 -409.58646 -0.87929818 -0.037423019 -1.3915312 -1.2089403 -409.58646 0 975900 -409.58646 -409.58646 -0.015090025 0.011788587 -0.038283551 -0.01877511 -409.58646 0 976000 -409.58646 -409.58646 -0.00072261575 0.0061999376 -0.0065195039 -0.001848281 -409.58646 0 976100 -409.58646 -409.58646 0.0010388439 0.0020719092 -0.00018944445 0.0012340668 -409.58646 0 976200 -409.58646 -409.58646 -5.8426839e-08 -1.081336e-06 1.1217507e-06 -2.1569516e-07 -409.58646 0 976294 -409.58646 -409.58646 2.006577e-08 -2.0417937e-08 -7.6512145e-09 8.826646e-08 -409.58646 0 Loop time of 0.622862 on 1 procs for 806 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 = -409.585937191 -409.586464352 -409.586464352 Force two-norm initial, final = 0.306916 8.15106e-11 Force max component initial, final = 0.29136 7.57238e-11 Final line search alpha, max atom move = 1 7.57238e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52255 | 0.52255 | 0.52255 | 0.0 | 83.89 Neigh | 0.020123 | 0.020123 | 0.020123 | 0.0 | 3.23 Comm | 0.019765 | 0.019765 | 0.019765 | 0.0 | 3.17 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.03 Modify | 0.00071216 | 0.00071216 | 0.00071216 | 0.0 | 0.11 Other | | 0.05953 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15581 ave 15581 max 15581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15581 Ave neighs/atom = 134.319 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 : 976294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976294 -409.62288 -409.62288 -159.93789 50.801084 -20.951693 -509.66307 -409.62288 0 976300 -409.62372 -409.62372 77.869649 29.433597 156.38027 47.795084 -409.62372 0 976400 -409.62403 -409.62403 -1.7714992 -3.5162391 4.9217356 -6.719994 -409.62403 0 976500 -409.62404 -409.62404 -1.0223327 1.8226369 -5.2603987 0.37076365 -409.62404 0 976600 -409.62404 -409.62404 1.5126993 0.70609705 2.6336685 1.1983324 -409.62404 0 976700 -409.62404 -409.62404 0.016460113 -0.20072194 0.1836016 0.066500678 -409.62404 0 976800 -409.62404 -409.62404 0.081626144 0.083808448 0.28977152 -0.12870153 -409.62404 0 976900 -409.62404 -409.62404 0.0076248035 0.01790202 0.0052082089 -0.00023581901 -409.62404 0 977000 -409.62404 -409.62404 -0.020279286 -0.020179115 -0.020356513 -0.020302229 -409.62404 0 977100 -409.62404 -409.62404 7.1090842e-05 7.7455641e-05 6.5554003e-05 7.026288e-05 -409.62404 0 977200 -409.62404 -409.62404 -4.9181501e-08 -5.6872705e-08 -5.170286e-08 -3.8968937e-08 -409.62404 0 977278 -409.62404 -409.62404 -3.7986134e-09 -7.1966769e-09 -3.3241838e-09 -8.7497939e-10 -409.62404 0 Loop time of 0.776934 on 1 procs for 984 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 = -409.622880713 -409.624036945 -409.624036945 Force two-norm initial, final = 0.459908 7.56484e-12 Force max component initial, final = 0.437186 6.17196e-12 Final line search alpha, max atom move = 1 6.17196e-12 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65112 | 0.65112 | 0.65112 | 0.0 | 83.81 Neigh | 0.023835 | 0.023835 | 0.023835 | 0.0 | 3.07 Comm | 0.025175 | 0.025175 | 0.025175 | 0.0 | 3.24 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.02 Modify | 0.00092292 | 0.00092292 | 0.00092292 | 0.0 | 0.12 Other | | 0.0757 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 977278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977278 -409.67088 -409.67088 -205.98642 87.875638 -20.342409 -685.49249 -409.67088 0 977300 -409.67275 -409.67275 -11.981834 -7.5356636 -12.136297 -16.27354 -409.67275 0 977400 -409.67293 -409.67293 -0.58051626 -0.67714623 -0.1961785 -0.86822404 -409.67293 0 977500 -409.67293 -409.67293 -1.8079541 -0.18549652 -2.2010163 -3.0373494 -409.67293 0 977600 -409.67293 -409.67293 -0.53135273 -0.56671805 -0.27533408 -0.75200607 -409.67293 0 977700 -409.67293 -409.67293 0.0026849728 0.0038792172 0.009327687 -0.0051519857 -409.67293 0 977800 -409.67293 -409.67293 -6.5877054e-05 -0.0029160516 -0.0067844471 0.0095028675 -409.67293 0 977900 -409.67293 -409.67293 -0.000103791 -0.0017274608 0.00015029008 0.0012657977 -409.67293 0 978000 -409.67293 -409.67293 -1.6037277e-07 -3.2845888e-05 3.1914637e-05 4.5013208e-07 -409.67293 0 978078 -409.67293 -409.67293 2.0720364e-07 2.0496174e-07 2.3987997e-07 1.7676922e-07 -409.67293 0 Loop time of 0.65343 on 1 procs for 800 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 = -409.670879683 -409.672931752 -409.672931752 Force two-norm initial, final = 0.618464 3.16814e-10 Force max component initial, final = 0.587919 2.05697e-10 Final line search alpha, max atom move = 1 2.05697e-10 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53913 | 0.53913 | 0.53913 | 0.0 | 82.51 Neigh | 0.029415 | 0.029415 | 0.029415 | 0.0 | 4.50 Comm | 0.021137 | 0.021137 | 0.021137 | 0.0 | 3.23 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.12 Other | | 0.06284 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 978078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978078 -409.73063 -409.73063 -258.0127 110.63859 -22.0346 -862.6421 -409.73063 0 978100 -409.73359 -409.73359 23.590419 22.850125 85.560059 -37.638926 -409.73359 0 978200 -409.73385 -409.73385 9.3801906 8.9867033 6.9706297 12.183239 -409.73385 0 978300 -409.73386 -409.73386 -0.038985825 0.25787259 0.96242271 -1.3372528 -409.73386 0 978400 -409.73386 -409.73386 0.36294223 0.44757556 0.51511711 0.12613404 -409.73386 0 978500 -409.73386 -409.73386 0.00056376662 0.00033710172 0.0008648402 0.00048935792 -409.73386 0 978600 -409.73386 -409.73386 1.8557547e-06 -1.6738169e-05 -1.1330872e-05 3.3636305e-05 -409.73386 0 978700 -409.73386 -409.73386 -6.5067293e-08 7.496102e-09 -5.8291959e-07 3.8022161e-07 -409.73386 0 978800 -409.73386 -409.73386 7.0929576e-09 -3.6533785e-08 2.6037242e-08 3.1775417e-08 -409.73386 0 978864 -409.73386 -409.73386 -8.0488992e-10 -9.3761153e-09 4.7294964e-10 6.4884959e-09 -409.73386 0 Loop time of 0.609869 on 1 procs for 786 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 = -409.730632902 -409.733860446 -409.733860446 Force two-norm initial, final = 0.776802 1.15532e-11 Force max component initial, final = 0.7397 8.03675e-12 Final line search alpha, max atom move = 1 8.03675e-12 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50838 | 0.50838 | 0.50838 | 0.0 | 83.36 Neigh | 0.02327 | 0.02327 | 0.02327 | 0.0 | 3.82 Comm | 0.019291 | 0.019291 | 0.019291 | 0.0 | 3.16 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 0.12 Other | | 0.05805 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 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 : 978864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978864 -409.80299 -409.80299 -310.96739 113.98802 -24.907904 -1021.9823 -409.80299 0 978900 -409.80734 -409.80734 7.8176735 0.45921886 6.7024221 16.291379 -409.80734 0 979000 -409.80756 -409.80756 -5.3753825 4.4375326 -11.683555 -8.8801252 -409.80756 0 979100 -409.80756 -409.80756 -1.2028932 -4.6291512 2.2683028 -1.247831 -409.80756 0 979200 -409.80756 -409.80756 -1.8158041 -3.7002771 -1.1958131 -0.55132199 -409.80756 0 979300 -409.80756 -409.80756 -0.00019221821 -0.0016322086 0.010718831 -0.0096632772 -409.80756 0 979400 -409.80756 -409.80756 -7.2652848e-06 0.00014886054 -0.00014941608 -2.1240308e-05 -409.80756 0 979500 -409.80756 -409.80756 -3.4915253e-07 -3.3986826e-06 -4.7482178e-07 2.8260468e-06 -409.80756 0 979600 -409.80756 -409.80756 -1.188273e-08 -2.0849355e-07 2.3701365e-07 -6.4168286e-08 -409.80756 0 979620 -409.80756 -409.80756 -1.5430078e-08 2.2282996e-08 -4.0140871e-09 -6.4559144e-08 -409.80756 0 Loop time of 0.601929 on 1 procs for 756 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 = -409.802988595 -409.807561001 -409.807561001 Force two-norm initial, final = 0.918237 6.27213e-11 Force max component initial, final = 0.876102 5.5351e-11 Final line search alpha, max atom move = 1 5.5351e-11 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49384 | 0.49384 | 0.49384 | 0.0 | 82.04 Neigh | 0.0318 | 0.0318 | 0.0318 | 0.0 | 5.28 Comm | 0.019726 | 0.019726 | 0.019726 | 0.0 | 3.28 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.03 Modify | 0.00069141 | 0.00069141 | 0.00069141 | 0.0 | 0.11 Other | | 0.05571 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 979620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979620 -409.88788 -409.88788 -352.82038 108.6112 -25.576954 -1141.4954 -409.88788 0 979700 -409.8936 -409.8936 -25.135285 -8.9484211 -21.020656 -45.436779 -409.8936 0 979800 -409.89371 -409.89371 -5.8514843 2.0016221 -18.99491 -0.56116532 -409.89371 0 979900 -409.89373 -409.89373 0.73331916 2.3225087 -0.034675876 -0.087875409 -409.89373 0 980000 -409.89373 -409.89373 -0.032640649 -0.042899032 0.018174534 -0.07319745 -409.89373 0 980100 -409.89373 -409.89373 -0.014142826 -0.022898107 -0.0044679008 -0.01506247 -409.89373 0 980200 -409.89373 -409.89373 -0.0017829915 -0.0079840171 0.0035071636 -0.0008721211 -409.89373 0 980242 -409.89373 -409.89373 -0.00084650649 -0.0011705103 -0.00046280597 -0.00090620315 -409.89373 0 Loop time of 0.524988 on 1 procs for 622 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 = -409.887879695 -409.893726905 -409.893726905 Force two-norm initial, final = 1.02505 2.29267e-06 Force max component initial, final = 0.97825 1.00259e-06 Final line search alpha, max atom move = 1 1.00259e-06 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42095 | 0.42095 | 0.42095 | 0.0 | 80.18 Neigh | 0.037189 | 0.037189 | 0.037189 | 0.0 | 7.08 Comm | 0.017769 | 0.017769 | 0.017769 | 0.0 | 3.38 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.11 Other | | 0.04839 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 Neighbor list builds = 92 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 980242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980242 -409.98365 -409.98365 -380.21551 94.416316 -24.002147 -1211.0607 -409.98365 0 980300 -409.9903 -409.9903 -28.188316 -56.417593 31.795276 -59.942632 -409.9903 0 980400 -409.99048 -409.99048 -0.049444363 0.13279339 0.37099372 -0.6521202 -409.99048 0 980500 -409.99048 -409.99048 -1.1288586 -1.727493 -2.0239 0.3648172 -409.99048 0 980600 -409.99048 -409.99048 0.03870408 -0.089862405 1.4928553 -1.2868806 -409.99048 0 980700 -409.99048 -409.99048 -0.10667921 -0.032105803 -0.18827598 -0.099655831 -409.99048 0 980800 -409.99048 -409.99048 -0.0016434428 -0.0013757987 -0.0034476944 -0.00010683534 -409.99048 0 980900 -409.99048 -409.99048 -0.00034228278 -0.00081287879 -0.00017942229 -3.4547268e-05 -409.99048 0 981000 -409.99048 -409.99048 1.4951242e-06 3.2033894e-05 2.9335157e-05 -5.6883678e-05 -409.99048 0 981068 -409.99048 -409.99048 -5.8338095e-09 -4.4701693e-09 -2.5720262e-09 -1.0459233e-08 -409.99048 0 Loop time of 0.650082 on 1 procs for 826 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 = -409.983649637 -409.990482264 -409.990482264 Force two-norm initial, final = 1.08832 1.29338e-11 Force max component initial, final = 1.03751 8.96199e-12 Final line search alpha, max atom move = 1 8.96199e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53679 | 0.53679 | 0.53679 | 0.0 | 82.57 Neigh | 0.029743 | 0.029743 | 0.029743 | 0.0 | 4.58 Comm | 0.020802 | 0.020802 | 0.020802 | 0.0 | 3.20 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00074148 | 0.00074148 | 0.00074148 | 0.0 | 0.11 Other | | 0.06186 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 981068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981068 -410.08702 -410.08702 -392.17276 66.934746 -15.355701 -1228.0973 -410.08702 0 981100 -410.09383 -410.09383 -101.40372 -112.99821 -45.934132 -145.27883 -410.09383 0 981200 -410.09436 -410.09436 -0.24390141 1.0410229 -0.17239112 -1.6003361 -410.09436 0 981300 -410.09436 -410.09436 -0.23250232 -2.6192658 1.7491971 0.17256176 -410.09436 0 981400 -410.09436 -410.09436 0.25639735 1.2960019 0.0013006905 -0.5281106 -410.09436 0 981500 -410.09436 -410.09436 -0.095347027 -0.90230783 -0.043607587 0.65987434 -410.09436 0 981600 -410.09436 -410.09436 0.058244139 0.11840235 -0.0065910516 0.062921122 -410.09436 0 981700 -410.09436 -410.09436 0.00021315585 0.00024057283 0.00014416075 0.00025473397 -410.09436 0 981800 -410.09436 -410.09436 -1.7364471e-07 -1.4608016e-07 -1.7991099e-07 -1.9494298e-07 -410.09436 0 981871 -410.09436 -410.09436 -1.2241607e-09 4.0061253e-09 -3.8777858e-09 -3.8008217e-09 -410.09436 0 Loop time of 0.649309 on 1 procs for 803 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.087015037 -410.094362644 -410.094362644 Force two-norm initial, final = 1.10496 6.22911e-12 Force max component initial, final = 1.05173 3.42889e-12 Final line search alpha, max atom move = 1 3.42889e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53847 | 0.53847 | 0.53847 | 0.0 | 82.93 Neigh | 0.027367 | 0.027367 | 0.027367 | 0.0 | 4.21 Comm | 0.02083 | 0.02083 | 0.02083 | 0.0 | 3.21 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.03 Modify | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 0.11 Other | | 0.06177 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 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 : 981871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981871 -410.19297 -410.19297 -381.30504 32.723833 10.275886 -1186.9149 -410.19297 0 981900 -410.19964 -410.19964 9.2094665 20.52964 -63.938589 71.037348 -410.19964 0 982000 -410.2001 -410.2001 3.306792 6.4626275 25.875524 -22.417775 -410.2001 0 982100 -410.20016 -410.20016 -2.1732597 -3.0532844 -2.0840005 -1.3824942 -410.20016 0 982200 -410.20016 -410.20016 -0.89723903 -0.82636757 -0.67785691 -1.1874926 -410.20016 0 982300 -410.20016 -410.20016 -0.46810294 -0.39868689 -0.50189546 -0.50372649 -410.20016 0 982400 -410.20016 -410.20016 -0.00071209092 0.00035637001 -0.00082257855 -0.0016700642 -410.20016 0 982500 -410.20016 -410.20016 -0.00021408886 -2.1284592e-05 -0.00032788339 -0.0002930986 -410.20016 0 982600 -410.20016 -410.20016 -4.4968729e-08 -1.7135506e-07 4.7021776e-08 -1.0572906e-08 -410.20016 0 982649 -410.20016 -410.20016 3.8768285e-08 2.546459e-08 3.6628749e-08 5.4211514e-08 -410.20016 0 Loop time of 0.66173 on 1 procs for 778 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 = -410.192968655 -410.20015862 -410.20015862 Force two-norm initial, final = 1.06982 6.07557e-11 Force max component initial, final = 1.01611 4.642e-11 Final line search alpha, max atom move = 1 4.642e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50651 | 0.50651 | 0.50651 | 0.0 | 76.54 Neigh | 0.072235 | 0.072235 | 0.072235 | 0.0 | 10.92 Comm | 0.022925 | 0.022925 | 0.022925 | 0.0 | 3.46 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.11 Other | | 0.05921 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 163 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 : 982649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982649 -410.29471 -410.29471 -345.31048 -8.7744079 54.869745 -1082.0268 -410.29471 0 982700 -410.3008 -410.3008 -40.822001 -106.68307 15.386756 -31.169687 -410.3008 0 982800 -410.30094 -410.30094 -10.371022 -8.0402044 -5.7429468 -17.329915 -410.30094 0 982900 -410.30095 -410.30095 -6.8565248 -10.328509 -6.47379 -3.767275 -410.30095 0 983000 -410.30096 -410.30096 1.223058 1.6417237 0.21016971 1.8172805 -410.30096 0 983100 -410.30096 -410.30096 -0.063435112 -0.28699104 0.096318145 0.00036755607 -410.30096 0 983200 -410.30096 -410.30096 -0.024586171 -0.089392041 0.031879522 -0.016245993 -410.30096 0 983300 -410.30096 -410.30096 -0.002273358 -0.0014643533 -0.0017058977 -0.0036498229 -410.30096 0 983400 -410.30096 -410.30096 -2.6261102e-05 -0.00039912944 -0.00022534333 0.00054568946 -410.30096 0 983500 -410.30096 -410.30096 -2.5195965e-08 -4.1616215e-08 -2.3858761e-08 -1.0112919e-08 -410.30096 0 983550 -410.30096 -410.30096 1.4522902e-07 1.6634866e-07 1.6848716e-07 1.0085125e-07 -410.30096 0 Loop time of 0.737351 on 1 procs for 901 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.294709754 -410.300959964 -410.300959964 Force two-norm initial, final = 0.978673 2.21755e-10 Force max component initial, final = 0.926012 1.44145e-10 Final line search alpha, max atom move = 1 1.44145e-10 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60184 | 0.60184 | 0.60184 | 0.0 | 81.62 Neigh | 0.041624 | 0.041624 | 0.041624 | 0.0 | 5.65 Comm | 0.024438 | 0.024438 | 0.024438 | 0.0 | 3.31 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.11 Other | | 0.0685 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 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 : 983550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983550 -410.38428 -410.38428 -287.39574 -63.436048 112.38413 -911.13531 -410.38428 0 983600 -410.38877 -410.38877 0.47567096 -10.313435 0.79043166 10.950016 -410.38877 0 983700 -410.3889 -410.3889 0.054603438 0.35366336 -2.0443267 1.8544736 -410.3889 0 983800 -410.3889 -410.3889 1.774563 -0.58143102 3.4279565 2.4771637 -410.3889 0 983900 -410.3889 -410.3889 0.36957909 0.37067399 0.87765774 -0.13959444 -410.3889 0 984000 -410.3889 -410.3889 -0.072731295 -0.075701 -0.16303101 0.020538128 -410.3889 0 984061 -410.3889 -410.3889 0.0027796646 0.00035906872 0.004284108 0.0036958172 -410.3889 0 Loop time of 0.412676 on 1 procs for 511 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 = -410.384279173 -410.388903125 -410.388903125 Force two-norm initial, final = 0.8326 6.3414e-06 Force max component initial, final = 0.779539 3.66412e-06 Final line search alpha, max atom move = 1 3.66412e-06 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3371 | 0.3371 | 0.3371 | 0.0 | 81.69 Neigh | 0.022857 | 0.022857 | 0.022857 | 0.0 | 5.54 Comm | 0.013619 | 0.013619 | 0.013619 | 0.0 | 3.30 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.03 Modify | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 0.12 Other | | 0.03851 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 984061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984061 -410.45389 -410.45389 -211.1531 -130.57361 175.17072 -678.0564 -410.45389 0 984100 -410.45646 -410.45646 89.063933 131.93256 71.544316 63.714923 -410.45646 0 984200 -410.45657 -410.45657 -1.7032492 -0.19672901 -4.387125 -0.52589344 -410.45657 0 984300 -410.45657 -410.45657 -1.0785918 0.36714529 -2.4104849 -1.192436 -410.45657 0 984400 -410.45657 -410.45657 -0.022436903 -0.0116106 -0.032683625 -0.023016484 -410.45657 0 984500 -410.45657 -410.45657 7.8503637e-05 0.0024235737 -0.00057229025 -0.0016157726 -410.45657 0 984600 -410.45657 -410.45657 1.387528e-06 -2.3504824e-05 4.1350067e-05 -1.3682659e-05 -410.45657 0 984700 -410.45657 -410.45657 -1.4058408e-08 -8.0432347e-08 2.7509683e-08 1.074744e-08 -410.45657 0 984800 -410.45657 -410.45657 8.6559949e-09 8.7031206e-09 3.6372647e-08 -1.9107783e-08 -410.45657 0 984897 -410.45657 -410.45657 -2.0713036e-09 -2.6142262e-09 -1.2837382e-09 -2.3159465e-09 -410.45657 0 Loop time of 0.671824 on 1 procs for 836 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 = -410.453887144 -410.456569336 -410.456569336 Force two-norm initial, final = 0.64373 3.96665e-12 Force max component initial, final = 0.57999 2.23574e-12 Final line search alpha, max atom move = 1 2.23574e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56031 | 0.56031 | 0.56031 | 0.0 | 83.40 Neigh | 0.023036 | 0.023036 | 0.023036 | 0.0 | 3.43 Comm | 0.021612 | 0.021612 | 0.021612 | 0.0 | 3.22 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.12 Other | | 0.06595 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 Neighbor list builds = 54 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 984897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984897 -410.49774 -410.49774 -122.41499 -202.40568 235.4754 -400.31471 -410.49774 0 984900 -410.49791 -410.49791 76.186566 408.8271 -198.02311 17.7557 -410.49791 0 985000 -410.49876 -410.49876 -5.3296816 -1.690739 -8.8081409 -5.4901649 -410.49876 0 985100 -410.49876 -410.49876 -0.27407139 -0.85889602 -0.10530831 0.14199015 -410.49876 0 985200 -410.49876 -410.49876 -0.36065633 -0.70753941 -0.071337339 -0.30309223 -410.49876 0 985300 -410.49877 -410.49877 -0.0048001169 0.055427333 -0.078947122 0.0091194386 -410.49877 0 985400 -410.49877 -410.49877 -0.00027497097 -0.00053924103 -0.0006600747 0.00037440282 -410.49877 0 985500 -410.49877 -410.49877 -5.4013884e-06 2.5857031e-05 -2.7197112e-05 -1.4864084e-05 -410.49877 0 985600 -410.49877 -410.49877 -5.6230346e-06 -2.7872505e-06 -8.700196e-06 -5.3816572e-06 -410.49877 0 985700 -410.49877 -410.49877 3.1943381e-08 2.13331e-08 -8.9111002e-08 1.6360804e-07 -410.49877 0 985784 -410.49877 -410.49877 -2.4768004e-10 3.7552646e-10 -1.0232528e-09 -9.5313777e-11 -410.49877 0 Loop time of 0.694062 on 1 procs for 887 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 = -410.49773613 -410.49876504 -410.49876504 Force two-norm initial, final = 0.452048 2.15414e-12 Force max component initial, final = 0.342362 8.74846e-13 Final line search alpha, max atom move = 1 8.74846e-13 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58558 | 0.58558 | 0.58558 | 0.0 | 84.37 Neigh | 0.018726 | 0.018726 | 0.018726 | 0.0 | 2.70 Comm | 0.021885 | 0.021885 | 0.021885 | 0.0 | 3.15 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.11 Other | | 0.06697 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 985784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985784 -410.51386 -410.51386 -34.049889 -269.94056 283.86595 -116.07506 -410.51386 0 985800 -410.51402 -410.51402 1.3686657 -2.3963744 9.0170283 -2.5146567 -410.51402 0 985900 -410.51404 -410.51404 0.18723345 0.84662558 -1.5683809 1.2834557 -410.51404 0 986000 -410.51404 -410.51404 0.096462595 -0.087807017 0.69598759 -0.31879279 -410.51404 0 986100 -410.51404 -410.51404 0.041331519 0.14080444 -0.25379921 0.23698932 -410.51404 0 986200 -410.51404 -410.51404 0.00032285858 -0.0043740202 -0.005797674 0.01114027 -410.51404 0 986300 -410.51404 -410.51404 0.000193541 0.0001037034 0.00026839908 0.00020852053 -410.51404 0 986400 -410.51404 -410.51404 4.0640507e-08 8.4549819e-08 -3.0017402e-08 6.7389105e-08 -410.51404 0 986416 -410.51404 -410.51404 3.3730347e-08 9.9893123e-08 -4.2232203e-08 4.3530123e-08 -410.51404 0 Loop time of 0.497321 on 1 procs for 632 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 = -410.513856642 -410.514037579 -410.514037579 Force two-norm initial, final = 0.352624 1.03865e-10 Force max component initial, final = 0.242748 8.54399e-11 Final line search alpha, max atom move = 1 8.54399e-11 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.423 | 0.423 | 0.423 | 0.0 | 85.05 Neigh | 0.010119 | 0.010119 | 0.010119 | 0.0 | 2.03 Comm | 0.015667 | 0.015667 | 0.015667 | 0.0 | 3.15 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.03 Modify | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 0.12 Other | | 0.04784 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 986416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986416 -410.50477 -410.50477 38.619222 -325.23543 312.59664 128.49646 -410.50477 0 986500 -410.50494 -410.50494 -2.4773755 -2.1170767 -1.8870878 -3.4279619 -410.50494 0 986600 -410.50494 -410.50494 -0.18364423 0.40313484 -0.15972855 -0.79433897 -410.50494 0 986700 -410.50494 -410.50494 1.478363e-05 0.00020045804 0.00072727033 -0.00088337748 -410.50494 0 986800 -410.50494 -410.50494 6.8629528e-07 1.6720183e-06 1.6276327e-06 -1.2407652e-06 -410.50494 0 986874 -410.50494 -410.50494 -4.2644856e-09 -6.2078094e-09 2.9053743e-10 -6.876185e-09 -410.50494 0 Loop time of 0.327035 on 1 procs for 458 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 = -410.504772167 -410.504941562 -410.504941562 Force two-norm initial, final = 0.403049 1.3772e-11 Force max component initial, final = 0.278119 5.87981e-12 Final line search alpha, max atom move = 1 5.87981e-12 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28158 | 0.28158 | 0.28158 | 0.0 | 86.10 Neigh | 0.0032244 | 0.0032244 | 0.0032244 | 0.0 | 0.99 Comm | 0.010082 | 0.010082 | 0.010082 | 0.0 | 3.08 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.03 Modify | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.11 Other | | 0.0317 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 986874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986874 -410.4763 -410.4763 88.564012 -359.09559 320.05052 304.7371 -410.4763 0 986900 -410.47686 -410.47686 -3.2565494 -7.6375621 0.97663943 -3.1087256 -410.47686 0 987000 -410.47689 -410.47689 0.010254867 0.17589924 0.071443857 -0.21657849 -410.47689 0 987100 -410.47689 -410.47689 0.084051019 -0.0077365991 0.14836134 0.11152831 -410.47689 0 987200 -410.47689 -410.47689 -0.00015831913 0.00034291164 0.00054271581 -0.0013605848 -410.47689 0 987300 -410.47689 -410.47689 1.9545968e-07 1.8921196e-06 -1.963295e-06 6.5755449e-07 -410.47689 0 987400 -410.47689 -410.47689 -6.1587947e-10 -3.2356512e-09 1.1785979e-09 2.0941492e-10 -410.47689 0 987409 -410.47689 -410.47689 -2.9912134e-09 -4.3451608e-09 -1.5047367e-09 -3.1237428e-09 -410.47689 0 Loop time of 0.400708 on 1 procs for 535 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 = -410.476299903 -410.476888606 -410.476888606 Force two-norm initial, final = 0.495977 6.20805e-12 Force max component initial, final = 0.307082 3.71721e-12 Final line search alpha, max atom move = 1 3.71721e-12 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34087 | 0.34087 | 0.34087 | 0.0 | 85.07 Neigh | 0.0079432 | 0.0079432 | 0.0079432 | 0.0 | 1.98 Comm | 0.012542 | 0.012542 | 0.012542 | 0.0 | 3.13 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.03 Modify | 0.0004406 | 0.0004406 | 0.0004406 | 0.0 | 0.11 Other | | 0.0388 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 987409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987409 -410.43552 -410.43552 119.61963 -361.98828 307.90574 412.94145 -410.43552 0 987500 -410.43653 -410.43653 -1.3551829 -2.5022472 0.097782055 -1.6610835 -410.43653 0 987600 -410.43653 -410.43653 -0.52868627 0.033511374 -0.7330397 -0.8865305 -410.43653 0 987700 -410.43653 -410.43653 -0.63876688 -1.3221904 -0.17620084 -0.41790935 -410.43653 0 987800 -410.43653 -410.43653 0.02260186 0.0014569122 0.10821221 -0.041863543 -410.43653 0 987900 -410.43653 -410.43653 0.0082882267 0.012991658 0.0036577763 0.0082152456 -410.43653 0 988000 -410.43653 -410.43653 0.00050784024 0.00045668442 0.00058650485 0.00048033145 -410.43653 0 988100 -410.43653 -410.43653 2.2099109e-05 1.3012977e-05 2.6255504e-05 2.7028848e-05 -410.43653 0 988200 -410.43653 -410.43653 -5.4242639e-09 -3.7507819e-08 -1.5605085e-08 3.6840112e-08 -410.43653 0 988234 -410.43653 -410.43653 3.6472168e-08 2.3935514e-08 6.5519698e-09 7.8929021e-08 -410.43653 0 Loop time of 0.625007 on 1 procs for 825 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.435521146 -410.436530812 -410.436530812 Force two-norm initial, final = 0.553866 7.19585e-11 Force max component initial, final = 0.35315 6.7493e-11 Final line search alpha, max atom move = 1 6.7493e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52896 | 0.52896 | 0.52896 | 0.0 | 84.63 Neigh | 0.014705 | 0.014705 | 0.014705 | 0.0 | 2.35 Comm | 0.019818 | 0.019818 | 0.019818 | 0.0 | 3.17 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.11 Other | | 0.06066 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 Neighbor list builds = 39 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 988234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988234 -410.38933 -410.38933 141.97921 -322.33276 280.02554 468.24485 -410.38933 0 988300 -410.39054 -410.39054 -4.5142832 -9.8400236 -3.4503603 -0.25246576 -410.39054 0 988400 -410.39055 -410.39055 -3.8073733 0.43638973 -6.174876 -5.6836336 -410.39055 0 988500 -410.39055 -410.39055 -2.7387973 -0.91348538 -1.7295599 -5.5733466 -410.39055 0 988600 -410.39055 -410.39055 -2.0064332 -0.63443753 -2.6079694 -2.7768926 -410.39055 0 988689 -410.39055 -410.39055 0.0012460974 -0.047211861 0.015479966 0.035470187 -410.39055 0 Loop time of 0.383856 on 1 procs for 455 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.389325223 -410.390549353 -410.390549353 Force two-norm initial, final = 0.561195 5.2676e-05 Force max component initial, final = 0.400479 4.03943e-05 Final line search alpha, max atom move = 1 4.03943e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31391 | 0.31391 | 0.31391 | 0.0 | 81.78 Neigh | 0.019536 | 0.019536 | 0.019536 | 0.0 | 5.09 Comm | 0.013012 | 0.013012 | 0.013012 | 0.0 | 3.39 Output | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.02 Modify | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 0.11 Other | | 0.03688 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 988689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988689 -410.34364 -410.34364 163.75786 -232.47124 241.52715 482.21767 -410.34364 0 988700 -410.34466 -410.34466 -42.564532 -38.369736 -58.658093 -30.665767 -410.34466 0 988800 -410.34484 -410.34484 -0.65718651 -1.3937852 -1.8659908 1.2882164 -410.34484 0 988900 -410.34485 -410.34485 0.56066015 0.40975188 0.53278172 0.73944686 -410.34485 0 989000 -410.34485 -410.34485 0.005374634 -0.0019173558 0.01370062 0.0043406378 -410.34485 0 989100 -410.34485 -410.34485 -2.7667853e-08 3.1899825e-06 -1.8424627e-06 -1.4305234e-06 -410.34485 0 989200 -410.34485 -410.34485 1.8863549e-10 7.6255509e-09 3.0115167e-09 -1.0071161e-08 -410.34485 0 989209 -410.34485 -410.34485 2.2157712e-08 3.0087304e-08 3.9394441e-08 -3.0086088e-09 -410.34485 0 Loop time of 0.482584 on 1 procs for 520 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.343640055 -410.344845945 -410.344845945 Force two-norm initial, final = 0.522802 4.32673e-11 Force max component initial, final = 0.412471 3.3697e-11 Final line search alpha, max atom move = 1 3.3697e-11 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3935 | 0.3935 | 0.3935 | 0.0 | 81.54 Neigh | 0.024596 | 0.024596 | 0.024596 | 0.0 | 5.10 Comm | 0.016573 | 0.016573 | 0.016573 | 0.0 | 3.43 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.11 Other | | 0.04726 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 989209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989209 -410.30304 -410.30304 182.90239 -106.18502 197.07297 457.81922 -410.30304 0 989300 -410.30405 -410.30405 -6.9148737 -28.167659 0.85673142 6.5663068 -410.30405 0 989400 -410.30405 -410.30405 -1.123406 -1.1689426 -1.847639 -0.35363636 -410.30405 0 989500 -410.30405 -410.30405 -0.10424391 -0.012632237 0.22833972 -0.5284392 -410.30405 0 989600 -410.30405 -410.30405 -0.0072919522 0.0085110892 -0.018144361 -0.012242585 -410.30405 0 989700 -410.30405 -410.30405 -1.641383e-08 8.1481523e-08 7.3402326e-08 -2.0412534e-07 -410.30405 0 989800 -410.30405 -410.30405 -1.078983e-08 -1.0257708e-08 -6.5635621e-09 -1.5548218e-08 -410.30405 0 989806 -410.30405 -410.30405 -4.3430647e-09 2.8445501e-09 -8.762446e-09 -7.1112981e-09 -410.30405 0 Loop time of 0.490003 on 1 procs for 597 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.303044137 -410.304049916 -410.304049916 Force two-norm initial, final = 0.455266 1.87003e-11 Force max component initial, final = 0.391648 7.4966e-12 Final line search alpha, max atom move = 1 7.4966e-12 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40389 | 0.40389 | 0.40389 | 0.0 | 82.43 Neigh | 0.021883 | 0.021883 | 0.021883 | 0.0 | 4.47 Comm | 0.015817 | 0.015817 | 0.015817 | 0.0 | 3.23 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.11 Other | | 0.04773 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 989806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989806 -410.27076 -410.27076 184.98514 13.227263 148.53154 393.19663 -410.27076 0 989900 -410.27145 -410.27145 -0.26600638 -1.5487672 0.75559563 -0.00484757 -410.27145 0 990000 -410.27145 -410.27145 0.0037826546 -0.11650718 0.088003892 0.039851248 -410.27145 0 990068 -410.27145 -410.27145 -0.015489674 -0.03766508 -0.067659655 0.058855712 -410.27145 0 Loop time of 0.235652 on 1 procs for 262 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 = -410.270760234 -410.271450684 -410.271450684 Force two-norm initial, final = 0.375275 8.44207e-05 Force max component initial, final = 0.336411 5.78961e-05 Final line search alpha, max atom move = 1 5.78961e-05 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18733 | 0.18733 | 0.18733 | 0.0 | 79.49 Neigh | 0.017357 | 0.017357 | 0.017357 | 0.0 | 7.37 Comm | 0.0079839 | 0.0079839 | 0.0079839 | 0.0 | 3.39 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.01 Modify | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.11 Other | | 0.02269 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 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 : 990068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990068 -410.24895 -410.24895 152.22059 72.935834 94.411941 289.31398 -410.24895 0 990100 -410.24927 -410.24927 -18.198671 -29.563577 -23.306479 -1.7259561 -410.24927 0 990200 -410.24929 -410.24929 -1.5128266 -2.6917354 0.024289382 -1.8710337 -410.24929 0 990300 -410.24929 -410.24929 -2.4116279 0.25939086 -3.0659045 -4.42837 -410.24929 0 990400 -410.24929 -410.24929 -0.47603321 -0.75233824 0.18014988 -0.85591126 -410.24929 0 990500 -410.24929 -410.24929 0.0024906549 0.06298268 0.12033879 -0.17584951 -410.24929 0 990600 -410.24929 -410.24929 -0.00011365821 -7.9555797e-05 -8.2989032e-05 -0.00017842979 -410.24929 0 990700 -410.24929 -410.24929 5.6256456e-07 -1.1891256e-06 -3.3051954e-07 3.2073388e-06 -410.24929 0 990800 -410.24929 -410.24929 1.6599477e-06 1.6383914e-06 1.756063e-06 1.5853889e-06 -410.24929 0 990843 -410.24929 -410.24929 2.9132637e-08 2.967675e-07 -2.0298334e-07 -6.3862434e-09 -410.24929 0 Loop time of 0.612556 on 1 procs for 775 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 = -410.248947712 -410.24928921 -410.24928921 Force two-norm initial, final = 0.277384 3.08531e-10 Force max component initial, final = 0.247566 2.53965e-10 Final line search alpha, max atom move = 1 2.53965e-10 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51387 | 0.51387 | 0.51387 | 0.0 | 83.89 Neigh | 0.019783 | 0.019783 | 0.019783 | 0.0 | 3.23 Comm | 0.019255 | 0.019255 | 0.019255 | 0.0 | 3.14 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 0.12 Other | | 0.05879 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 990843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990843 -410.23882 -410.23882 81.397819 54.386131 33.996944 155.81038 -410.23882 0 990900 -410.2389 -410.2389 -0.50662647 -2.8540065 0.15854907 1.175578 -410.2389 0 991000 -410.2389 -410.2389 0.11242619 0.14568194 0.11345781 0.078138808 -410.2389 0 991100 -410.2389 -410.2389 -0.044357808 -0.046204895 -0.029144618 -0.05772391 -410.2389 0 991200 -410.2389 -410.2389 6.4613404e-05 -0.00068533682 -0.0003891766 0.0012683536 -410.2389 0 991300 -410.2389 -410.2389 1.8658505e-08 1.9933433e-08 1.6381505e-08 1.9660575e-08 -410.2389 0 991313 -410.2389 -410.2389 -1.4871838e-07 -4.9804816e-08 -2.2828579e-07 -1.6806454e-07 -410.2389 0 Loop time of 0.367446 on 1 procs for 470 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 = -410.238818542 -410.238898191 -410.238898191 Force two-norm initial, final = 0.147594 2.53098e-10 Force max component initial, final = 0.133342 1.95383e-10 Final line search alpha, max atom move = 1 1.95383e-10 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31132 | 0.31132 | 0.31132 | 0.0 | 84.73 Neigh | 0.0073798 | 0.0073798 | 0.0073798 | 0.0 | 2.01 Comm | 0.011389 | 0.011389 | 0.011389 | 0.0 | 3.10 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.15 Other | | 0.03672 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 991313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991313 -410.24053 -410.24053 -8.4829932 -5.1683305 -28.756482 8.4758332 -410.24053 0 991400 -410.24055 -410.24055 -0.067876543 0.66611038 -0.45299564 -0.41674437 -410.24055 0 991500 -410.24055 -410.24055 -0.35237097 0.21174948 -0.6840097 -0.5848527 -410.24055 0 991600 -410.24055 -410.24055 -0.010025856 0.063920687 -0.0089297064 -0.085068549 -410.24055 0 991700 -410.24055 -410.24055 -0.00012977141 0.00046723146 -0.0012323426 0.00037579693 -410.24055 0 991800 -410.24055 -410.24055 7.4540823e-06 8.911902e-06 -6.4044867e-05 7.7495212e-05 -410.24055 0 991900 -410.24055 -410.24055 -7.9776301e-09 2.3662533e-07 3.9884513e-07 -6.5940334e-07 -410.24055 0 991951 -410.24055 -410.24055 1.5106791e-08 6.8211962e-09 1.0008757e-07 -6.1588394e-08 -410.24055 0 Loop time of 0.471025 on 1 procs for 638 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.240525062 -410.240546562 -410.240546562 Force two-norm initial, final = 0.0343032 1.01643e-10 Force max component initial, final = 0.0246112 8.56605e-11 Final line search alpha, max atom move = 1 8.56605e-11 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40785 | 0.40785 | 0.40785 | 0.0 | 86.59 Neigh | 0.0020781 | 0.0020781 | 0.0020781 | 0.0 | 0.44 Comm | 0.014205 | 0.014205 | 0.014205 | 0.0 | 3.02 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00057912 | 0.00057912 | 0.00057912 | 0.0 | 0.12 Other | | 0.04621 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 991951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991951 -410.25327 -410.25327 -86.6274 -37.111393 -86.463127 -136.30768 -410.25327 0 992000 -410.25345 -410.25345 3.4549673 -4.7494084 11.910733 3.2035775 -410.25345 0 992100 -410.25345 -410.25345 0.035830798 0.82426195 0.49631262 -1.2130822 -410.25345 0 992200 -410.25345 -410.25345 -0.0026073605 0.0062995548 0.0031023394 -0.017223976 -410.25345 0 992300 -410.25345 -410.25345 -1.0237192e-06 -4.6933589e-06 -1.9513006e-06 3.5735017e-06 -410.25345 0 992301 -410.25345 -410.25345 4.7905846e-06 9.2002152e-05 0.00010017598 -0.00017780638 -410.25345 0 Loop time of 0.259168 on 1 procs for 350 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.253266756 -410.253454717 -410.253454717 Force two-norm initial, final = 0.154348 1.93675e-07 Force max component initial, final = 0.116658 1.52171e-07 Final line search alpha, max atom move = 1 1.52171e-07 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21956 | 0.21956 | 0.21956 | 0.0 | 84.72 Neigh | 0.0064507 | 0.0064507 | 0.0064507 | 0.0 | 2.49 Comm | 0.0081847 | 0.0081847 | 0.0081847 | 0.0 | 3.16 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.03 Modify | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.12 Other | | 0.0246 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 992301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992301 -410.27569 -410.27569 -135.19817 -1.0825575 -136.3151 -268.19686 -410.27569 0 992400 -410.27619 -410.27619 13.087081 11.601475 2.3319196 25.327849 -410.27619 0 992500 -410.2762 -410.2762 -0.86136669 -0.86935722 0.32201705 -2.0367599 -410.2762 0 992600 -410.2762 -410.2762 0.040603807 -0.96503688 -0.8667552 1.9536035 -410.2762 0 992700 -410.2762 -410.2762 -0.083162821 -0.20954539 -0.0053145564 -0.03462852 -410.2762 0 992800 -410.2762 -410.2762 -0.0011300462 0.00037793647 -0.0014165691 -0.002351506 -410.2762 0 992844 -410.2762 -410.2762 -2.2121258e-07 -6.2005711e-06 6.9862079e-07 4.8383126e-06 -410.2762 0 Loop time of 0.431855 on 1 procs for 543 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.275692338 -410.276197466 -410.276197466 Force two-norm initial, final = 0.274308 2.57384e-08 Force max component initial, final = 0.229519 5.33942e-09 Final line search alpha, max atom move = 1 5.33942e-09 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34779 | 0.34779 | 0.34779 | 0.0 | 80.53 Neigh | 0.029072 | 0.029072 | 0.029072 | 0.0 | 6.73 Comm | 0.014372 | 0.014372 | 0.014372 | 0.0 | 3.33 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.11 Other | | 0.04005 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 992844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992844 -410.30621 -410.30621 -159.56656 85.304937 -181.16931 -382.8353 -410.30621 0 992900 -410.30706 -410.30706 -5.4239644 -17.293739 30.967273 -29.945427 -410.30706 0 993000 -410.3071 -410.3071 1.6586223 2.0410076 2.1484239 0.78643534 -410.3071 0 993100 -410.3071 -410.3071 -0.11764321 -0.074958388 -0.34594542 0.067974184 -410.3071 0 993200 -410.3071 -410.3071 -0.00080615246 -0.031812731 -0.032924924 0.062319198 -410.3071 0 993300 -410.3071 -410.3071 -4.986849e-07 -0.00024350855 0.00024140184 6.1066203e-07 -410.3071 0 993400 -410.3071 -410.3071 -1.4961676e-07 1.1676716e-06 1.7034178e-06 -3.3199396e-06 -410.3071 0 993480 -410.3071 -410.3071 -6.5598336e-09 1.5811303e-08 -2.9165295e-08 -6.3255082e-09 -410.3071 0 Loop time of 0.522536 on 1 procs for 636 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 = -410.306209365 -410.307097661 -410.307097661 Force two-norm initial, final = 0.388629 3.01405e-11 Force max component initial, final = 0.327588 2.49544e-11 Final line search alpha, max atom move = 1 2.49544e-11 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4269 | 0.4269 | 0.4269 | 0.0 | 81.70 Neigh | 0.026974 | 0.026974 | 0.026974 | 0.0 | 5.16 Comm | 0.017064 | 0.017064 | 0.017064 | 0.0 | 3.27 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00062752 | 0.00062752 | 0.00062752 | 0.0 | 0.12 Other | | 0.05086 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 993480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993480 -410.34276 -410.34276 -172.31939 177.16512 -223.90981 -470.21348 -410.34276 0 993500 -410.34383 -410.34383 48.821111 40.057614 31.494566 74.911153 -410.34383 0 993600 -410.34399 -410.34399 -12.507998 20.753689 -21.616745 -36.660939 -410.34399 0 993700 -410.344 -410.344 1.6371339 0.36395943 2.7288395 1.8186027 -410.344 0 993800 -410.344 -410.344 1.9352276 1.7571919 2.3755783 1.6729127 -410.344 0 993900 -410.344 -410.344 0.41050869 1.2280774 -1.3655744 1.369023 -410.344 0 994000 -410.344 -410.344 -0.068621148 -0.14885473 -0.05745051 0.00044179411 -410.344 0 994100 -410.344 -410.344 -0.035926354 -0.053260613 0.022783573 -0.077302022 -410.344 0 994186 -410.344 -410.344 -0.041006852 -0.041502132 -0.038517149 -0.043001275 -410.344 0 Loop time of 0.584101 on 1 procs for 706 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 = -410.342758335 -410.344000076 -410.344000076 Force two-norm initial, final = 0.489922 6.15891e-05 Force max component initial, final = 0.402303 3.67941e-05 Final line search alpha, max atom move = 1 3.67941e-05 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47077 | 0.47077 | 0.47077 | 0.0 | 80.60 Neigh | 0.036762 | 0.036762 | 0.036762 | 0.0 | 6.29 Comm | 0.020389 | 0.020389 | 0.020389 | 0.0 | 3.49 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.02 Modify | 0.00063729 | 0.00063729 | 0.00063729 | 0.0 | 0.11 Other | | 0.05542 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 88 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 994186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994186 -410.3821 -410.3821 -173.99795 248.63214 -263.09991 -507.52608 -410.3821 0 994200 -410.38332 -410.38332 29.858132 28.985949 121.84149 -61.253038 -410.38332 0 994300 -410.3835 -410.3835 -0.59393295 -0.12084224 -1.0650625 -0.59589415 -410.3835 0 994400 -410.38351 -410.38351 0.26563989 0.18613342 0.23101948 0.37976677 -410.38351 0 994500 -410.38351 -410.38351 0.24111851 0.23948619 0.2867297 0.19713963 -410.38351 0 994600 -410.38351 -410.38351 0.054364725 0.053918883 0.048039458 0.061135834 -410.38351 0 994700 -410.38351 -410.38351 3.9074121e-07 -5.642753e-06 -3.1935287e-06 1.0008505e-05 -410.38351 0 994800 -410.38351 -410.38351 2.0501779e-08 1.0552648e-07 -6.7258777e-08 2.3237637e-08 -410.38351 0 994850 -410.38351 -410.38351 2.7420677e-08 2.9838325e-08 3.1890622e-08 2.0533085e-08 -410.38351 0 Loop time of 0.514176 on 1 procs for 664 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.382102278 -410.383505116 -410.383505116 Force two-norm initial, final = 0.551401 5.08418e-11 Force max component initial, final = 0.434162 2.728e-11 Final line search alpha, max atom move = 1 2.728e-11 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42865 | 0.42865 | 0.42865 | 0.0 | 83.37 Neigh | 0.017407 | 0.017407 | 0.017407 | 0.0 | 3.39 Comm | 0.016686 | 0.016686 | 0.016686 | 0.0 | 3.25 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.03 Modify | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.11 Other | | 0.05073 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 994850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994850 -410.41917 -410.41917 -154.4194 297.46476 -293.56972 -467.15324 -410.41917 0 994900 -410.42034 -410.42034 -32.251365 -55.5387 -9.824393 -31.391003 -410.42034 0 995000 -410.42037 -410.42037 -0.51323345 -1.6200393 0.57649198 -0.49615307 -410.42037 0 995100 -410.42037 -410.42037 -0.014221664 -0.77879814 0.60271562 0.13341753 -410.42037 0 995200 -410.42037 -410.42037 -0.079410365 0.29008408 -0.35625427 -0.17206091 -410.42037 0 995300 -410.42037 -410.42037 0.01026222 0.031974382 0.025644236 -0.02683196 -410.42037 0 995400 -410.42037 -410.42037 8.6609605e-06 0.00024818926 -0.00031570765 9.3501269e-05 -410.42037 0 995500 -410.42037 -410.42037 -9.6258138e-06 -7.1823666e-06 -9.5852745e-06 -1.21098e-05 -410.42037 0 995600 -410.42037 -410.42037 -2.5230101e-07 -2.8432357e-07 -3.642234e-07 -1.0835604e-07 -410.42037 0 995688 -410.42037 -410.42037 1.6004785e-08 4.3783777e-08 -7.0038685e-09 1.1234447e-08 -410.42037 0 Loop time of 0.643119 on 1 procs for 838 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 = -410.419165426 -410.420370305 -410.420370305 Force two-norm initial, final = 0.550999 3.93002e-11 Force max component initial, final = 0.399563 3.74326e-11 Final line search alpha, max atom move = 1 3.74326e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53579 | 0.53579 | 0.53579 | 0.0 | 83.31 Neigh | 0.021803 | 0.021803 | 0.021803 | 0.0 | 3.39 Comm | 0.020751 | 0.020751 | 0.020751 | 0.0 | 3.23 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00074983 | 0.00074983 | 0.00074983 | 0.0 | 0.12 Other | | 0.06388 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 995688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995688 -410.44698 -410.44698 -104.30619 328.03125 -309.72691 -331.22292 -410.44698 0 995700 -410.44754 -410.44754 11.544843 24.908233 -0.60041449 10.326711 -410.44754 0 995800 -410.44765 -410.44765 5.0153086 26.331093 0.94027891 -12.225446 -410.44765 0 995900 -410.44765 -410.44765 0.28420993 -0.40288749 0.37015767 0.8853596 -410.44765 0 996000 -410.44765 -410.44765 0.20421061 0.54754328 -0.10465825 0.16974679 -410.44765 0 996100 -410.44765 -410.44765 0.2571753 0.54363232 0.54319451 -0.31530093 -410.44765 0 996200 -410.44765 -410.44765 0.018084232 0.016186141 0.013286258 0.024780298 -410.44765 0 996300 -410.44765 -410.44765 0.0002249663 0.00024209361 0.00023854659 0.0001942587 -410.44765 0 996400 -410.44765 -410.44765 8.0719863e-08 -2.7815125e-08 1.1479119e-07 1.5518353e-07 -410.44765 0 996494 -410.44765 -410.44765 -1.025781e-08 2.1705897e-08 -1.0063422e-08 -4.2415906e-08 -410.44765 0 Loop time of 0.63024 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 = -410.446981217 -410.447654317 -410.447654317 Force two-norm initial, final = 0.487437 4.46831e-11 Force max component initial, final = 0.283261 3.62774e-11 Final line search alpha, max atom move = 1 3.62774e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51931 | 0.51931 | 0.51931 | 0.0 | 82.40 Neigh | 0.027761 | 0.027761 | 0.027761 | 0.0 | 4.40 Comm | 0.021132 | 0.021132 | 0.021132 | 0.0 | 3.35 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 0.12 Other | | 0.06116 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 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 : 996494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996494 -410.45776 -410.45776 -24.104728 336.06109 -307.14531 -101.22996 -410.45776 0 996500 -410.45789 -410.45789 -47.262418 -20.20084 -56.819463 -64.766953 -410.45789 0 996600 -410.45793 -410.45793 2.4565281 3.8288394 2.0512392 1.4895056 -410.45793 0 996700 -410.45793 -410.45793 0.21742638 1.9800464 -0.57025818 -0.7575091 -410.45793 0 996800 -410.45793 -410.45793 -0.12197537 0.22282164 -0.79362764 0.2048799 -410.45793 0 996900 -410.45793 -410.45793 0.26202693 0.40922525 0.19452221 0.18233334 -410.45793 0 997000 -410.45793 -410.45793 0.026221162 -0.0407343 0.041868277 0.077529508 -410.45793 0 997100 -410.45793 -410.45793 0.09907561 0.055348187 0.05955319 0.18232545 -410.45793 0 997200 -410.45793 -410.45793 0.0041697716 0.0043227049 0.0037169664 0.0044696436 -410.45793 0 997270 -410.45793 -410.45793 0.0012992094 0.0012348228 0.0012227483 0.0014400571 -410.45793 0 Loop time of 0.595462 on 1 procs for 776 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 = -410.45775726 -410.45792883 -410.45792883 Force two-norm initial, final = 0.400551 1.98391e-06 Force max component initial, final = 0.287371 1.23146e-06 Final line search alpha, max atom move = 1 1.23146e-06 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5061 | 0.5061 | 0.5061 | 0.0 | 84.99 Neigh | 0.0092998 | 0.0092998 | 0.0092998 | 0.0 | 1.56 Comm | 0.018828 | 0.018828 | 0.018828 | 0.0 | 3.16 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.03 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.11 Other | | 0.06039 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 997270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997270 -410.44502 -410.44502 77.332664 315.24598 -283.25569 200.00771 -410.44502 0 997300 -410.44529 -410.44529 -1.4862554 -0.48986377 -5.3640036 1.395101 -410.44529 0 997400 -410.4453 -410.4453 -1.3340978 -1.7290326 -1.6435853 -0.62967554 -410.4453 0 997500 -410.44531 -410.44531 -1.7087978 -1.1278478 -1.6953268 -2.3032187 -410.44531 0 997600 -410.44531 -410.44531 -1.4100041 -0.76978222 -1.6670551 -1.793175 -410.44531 0 997700 -410.44531 -410.44531 -0.16908773 -0.16598433 -0.24153054 -0.099748325 -410.44531 0 997800 -410.44531 -410.44531 -0.12292848 -0.18181763 -0.14111202 -0.045855779 -410.44531 0 997900 -410.44531 -410.44531 -0.21610863 -0.28016334 -0.22559806 -0.1425645 -410.44531 0 998000 -410.44531 -410.44531 0.0015789381 0.4263871 0.13563275 -0.55728303 -410.44531 0 998100 -410.44531 -410.44531 -0.0044470432 -0.0069430057 -0.0040720774 -0.0023260464 -410.44531 0 998200 -410.44531 -410.44531 1.2927522e-06 3.678924e-05 -4.2375132e-05 9.4641486e-06 -410.44531 0 998224 -410.44531 -410.44531 5.6599515e-05 7.1805723e-05 6.1003415e-05 3.6989408e-05 -410.44531 0 Loop time of 0.669902 on 1 procs for 954 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.445020583 -410.44530721 -410.44530721 Force two-norm initial, final = 0.404722 8.66213e-08 Force max component initial, final = 0.269566 6.1391e-08 Final line search alpha, max atom move = 1 6.1391e-08 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57246 | 0.57246 | 0.57246 | 0.0 | 85.45 Neigh | 0.0083737 | 0.0083737 | 0.0083737 | 0.0 | 1.25 Comm | 0.021613 | 0.021613 | 0.021613 | 0.0 | 3.23 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.03 Modify | 0.00080729 | 0.00080729 | 0.00080729 | 0.0 | 0.12 Other | | 0.06646 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 998224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998224 -410.40601 -410.40601 185.30901 265.72466 -238.36291 528.56526 -410.40601 0 998300 -410.4074 -410.4074 -15.591058 6.8669165 -33.687137 -19.952953 -410.4074 0 998400 -410.40742 -410.40742 0.52070236 1.0857947 -0.17602042 0.65233274 -410.40742 0 998500 -410.40742 -410.40742 0.7752523 0.62206262 2.1451188 -0.44142453 -410.40742 0 998600 -410.40742 -410.40742 2.6401529 3.6520597 1.9781028 2.2902963 -410.40742 0 998700 -410.40742 -410.40742 0.032013547 0.23380465 0.036382269 -0.17414628 -410.40742 0 998800 -410.40742 -410.40742 0.04869696 0.17910737 0.076319926 -0.10933642 -410.40742 0 998900 -410.40742 -410.40742 0.10517602 0.10402754 0.08541955 0.12608098 -410.40742 0 999000 -410.40742 -410.40742 0.0017099207 0.0039661017 0.0016652899 -0.00050162934 -410.40742 0 999100 -410.40742 -410.40742 0.00023269099 0.00099854269 -0.00045220453 0.00015173481 -410.40742 0 999200 -410.40742 -410.40742 2.4559815e-05 2.9273066e-05 1.8142066e-05 2.6264311e-05 -410.40742 0 999300 -410.40742 -410.40742 -3.0813543e-07 -3.7670534e-07 -3.1214836e-07 -2.3555261e-07 -410.40742 0 999400 -410.40742 -410.40742 -2.2702288e-09 -4.5910206e-09 -7.1064303e-09 4.8867646e-09 -410.40742 0 999410 -410.40742 -410.40742 1.9854297e-08 2.0608615e-08 2.2479136e-08 1.647514e-08 -410.40742 0 Loop time of 0.893204 on 1 procs for 1186 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 = -410.406006513 -410.407419829 -410.407419829 Force two-norm initial, final = 0.564384 3.48599e-11 Force max component initial, final = 0.452003 1.92304e-11 Final line search alpha, max atom move = 1 1.92304e-11 Iterations, force evaluations = 1186 2372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75576 | 0.75576 | 0.75576 | 0.0 | 84.61 Neigh | 0.017113 | 0.017113 | 0.017113 | 0.0 | 1.92 Comm | 0.028919 | 0.028919 | 0.028919 | 0.0 | 3.24 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.02 Modify | 0.0010562 | 0.0010562 | 0.0010562 | 0.0 | 0.12 Other | | 0.09014 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 999410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999410 -410.34276 -410.34276 279.30653 191.31744 -179.9674 826.56955 -410.34276 0 999500 -410.34606 -410.34606 -9.6600491 18.746727 -25.919949 -21.806925 -410.34606 0 999600 -410.34607 -410.34607 6.6293264 7.5276285 13.09548 -0.73512882 -410.34607 0 999700 -410.34608 -410.34608 2.1381466 4.6320729 2.4548801 -0.67251324 -410.34608 0 999800 -410.34608 -410.34608 -0.42226667 0.10422396 -0.54563013 -0.82539384 -410.34608 0 999900 -410.34608 -410.34608 0.04542007 0.49729522 -0.044760024 -0.31627499 -410.34608 0 1000000 -410.34608 -410.34608 0.012126188 0.02593944 0.0071127848 0.0033263377 -410.34608 0 1000100 -410.34608 -410.34608 0.0030217384 0.0050267072 0.001109319 0.002929189 -410.34608 0 1000200 -410.34608 -410.34608 -4.4869351e-06 -4.7006785e-06 -5.6692508e-06 -3.0908759e-06 -410.34608 0 1000285 -410.34608 -410.34608 -6.3666843e-09 -8.1658058e-09 1.5212593e-09 -1.2455506e-08 -410.34608 0 Loop time of 0.693183 on 1 procs for 875 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 = -410.342756782 -410.346078145 -410.346078145 Force two-norm initial, final = 0.777083 1.32717e-11 Force max component initial, final = 0.706947 1.0651e-11 Final line search alpha, max atom move = 1 1.0651e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57191 | 0.57191 | 0.57191 | 0.0 | 82.51 Neigh | 0.027762 | 0.027762 | 0.027762 | 0.0 | 4.00 Comm | 0.023949 | 0.023949 | 0.023949 | 0.0 | 3.45 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.12 Other | | 0.06859 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 1000285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000285 -410.26093 -410.26093 344.17556 102.06142 -118.34405 1048.8093 -410.26093 0 1000300 -410.2655 -410.2655 -18.639846 104.33226 -13.995692 -146.2561 -410.2655 0 1000400 -410.26619 -410.26619 5.4227834 4.8584545 4.909199 6.5006967 -410.26619 0 1000500 -410.26621 -410.26621 -1.1139141 -1.0549966 -1.8228125 -0.46393329 -410.26621 0 1000600 -410.26621 -410.26621 -0.0013960225 -0.21380827 0.063458802 0.1461614 -410.26621 0 1000700 -410.26621 -410.26621 -1.0198005e-06 -1.9130194e-05 -2.0274047e-06 1.8098197e-05 -410.26621 0 1000800 -410.26621 -410.26621 -2.9604651e-08 3.246632e-08 -1.7571691e-07 5.4436638e-08 -410.26621 0 1000888 -410.26621 -410.26621 7.6434532e-10 -2.4801433e-10 3.0026541e-10 2.2407849e-09 -410.26621 0 Loop time of 0.452165 on 1 procs for 603 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.260928452 -410.266205714 -410.266205714 Force two-norm initial, final = 0.955774 3.40613e-12 Force max component initial, final = 0.897224 1.91651e-12 Final line search alpha, max atom move = 1 1.91651e-12 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3665 | 0.3665 | 0.3665 | 0.0 | 81.05 Neigh | 0.026803 | 0.026803 | 0.026803 | 0.0 | 5.93 Comm | 0.01528 | 0.01528 | 0.01528 | 0.0 | 3.38 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.03 Modify | 0.00052714 | 0.00052714 | 0.00052714 | 0.0 | 0.12 Other | | 0.04294 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 1000888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000888 -410.16743 -410.16743 380.23758 14.925811 -61.932581 1187.7195 -410.16743 0 1000900 -410.17316 -410.17316 370.50312 61.849519 412.95823 636.70163 -410.17316 0 1001000 -410.17411 -410.17411 -2.0535245 -20.898935 -2.0644101 16.802772 -410.17411 0 1001100 -410.17412 -410.17412 -0.88290449 -1.3729275 0.25338861 -1.5291746 -410.17412 0 1001200 -410.17412 -410.17412 -0.07977105 -0.32647435 0.030228791 0.056932407 -410.17412 0 1001300 -410.17412 -410.17412 0.0017132844 0.043737403 0.05841596 -0.09701351 -410.17412 0 1001400 -410.17412 -410.17412 -0.0015662646 0.0014074413 -0.0010938843 -0.0050123507 -410.17412 0 1001500 -410.17412 -410.17412 -2.8453705e-05 -1.403587e-05 -3.7935117e-05 -3.339013e-05 -410.17412 0 1001600 -410.17412 -410.17412 -4.5042061e-08 -4.3470664e-07 -3.3431502e-07 6.3389548e-07 -410.17412 0 1001685 -410.17412 -410.17412 1.0493448e-08 1.8032945e-08 4.0076116e-09 9.4397891e-09 -410.17412 0 Loop time of 0.611753 on 1 procs for 797 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 = -410.167431565 -410.174118144 -410.174118144 Force two-norm initial, final = 1.07525 1.78349e-11 Force max component initial, final = 1.01633 1.54382e-11 Final line search alpha, max atom move = 1 1.54382e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5008 | 0.5008 | 0.5008 | 0.0 | 81.86 Neigh | 0.03121 | 0.03121 | 0.03121 | 0.0 | 5.10 Comm | 0.020556 | 0.020556 | 0.020556 | 0.0 | 3.36 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.11 Other | | 0.05839 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 1001685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001685 -410.06898 -410.06898 397.24265 -54.119855 -18.017566 1263.8654 -410.06898 0 1001700 -410.0755 -410.0755 -61.43311 19.624875 24.382951 -228.30715 -410.0755 0 1001800 -410.07637 -410.07637 -5.2601957 -7.347712 0.19784212 -8.6307172 -410.07637 0 1001900 -410.07637 -410.07637 0.61210677 -0.49725045 0.35440751 1.9791633 -410.07637 0 1002000 -410.07637 -410.07637 0.62039954 -0.045151737 0.3187393 1.587611 -410.07637 0 1002100 -410.07637 -410.07637 0.082804018 0.0013808379 0.21445352 0.032577693 -410.07637 0 1002200 -410.07637 -410.07637 0.00036766564 0.0011107054 -0.0019837672 0.0019760587 -410.07637 0 1002271 -410.07637 -410.07637 -0.00032725418 -0.00045197613 -5.2029956e-05 -0.00047775647 -410.07637 0 Loop time of 0.522376 on 1 procs for 586 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 = -410.068983914 -410.076374172 -410.076374172 Force two-norm initial, final = 1.14395 5.69933e-07 Force max component initial, final = 1.08181 4.08853e-07 Final line search alpha, max atom move = 1 4.08853e-07 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42566 | 0.42566 | 0.42566 | 0.0 | 81.49 Neigh | 0.025504 | 0.025504 | 0.025504 | 0.0 | 4.88 Comm | 0.017277 | 0.017277 | 0.017277 | 0.0 | 3.31 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.02 Modify | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.11 Other | | 0.05322 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 1002271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002271 -409.97167 -409.97167 398.88484 -101.44579 6.9768509 1291.1235 -409.97167 0 1002300 -409.97873 -409.97873 30.929788 107.56258 59.555388 -74.328607 -409.97873 0 1002400 -409.97908 -409.97908 3.6159529 0.77045411 4.7075741 5.3698306 -409.97908 0 1002500 -409.97908 -409.97908 0.56381271 -0.064535537 0.93327494 0.82269873 -409.97908 0 1002600 -409.97908 -409.97908 0.5307749 -0.10104535 0.96507681 0.72829323 -409.97908 0 1002700 -409.97908 -409.97908 0.020866384 -0.3330503 0.23770484 0.15794461 -409.97908 0 1002800 -409.97908 -409.97908 -1.5767139e-05 -0.00043193832 5.3766767e-05 0.00033087014 -409.97908 0 1002900 -409.97908 -409.97908 -3.8625155e-07 -7.2474659e-07 -8.7666802e-06 8.3326722e-06 -409.97908 0 1003000 -409.97908 -409.97908 -4.4216609e-08 -1.9338389e-06 8.8399676e-07 9.1719236e-07 -409.97908 0 1003035 -409.97908 -409.97908 5.0409974e-08 1.5922844e-08 7.7545965e-08 5.7761114e-08 -409.97908 0 Loop time of 0.60742 on 1 procs for 764 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 = -409.971667538 -409.979083762 -409.979083762 Force two-norm initial, final = 1.16867 1.41099e-10 Force max component initial, final = 1.10549 6.64159e-11 Final line search alpha, max atom move = 1 6.64159e-11 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4995 | 0.4995 | 0.4995 | 0.0 | 82.23 Neigh | 0.026752 | 0.026752 | 0.026752 | 0.0 | 4.40 Comm | 0.020135 | 0.020135 | 0.020135 | 0.0 | 3.31 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 0.11 Other | | 0.0602 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 1003035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003035 -409.8804 -409.8804 382.08828 -131.74266 14.101097 1263.9064 -409.8804 0 1003100 -409.88717 -409.88717 -21.813405 29.656391 -50.696013 -44.400594 -409.88717 0 1003200 -409.88721 -409.88721 -7.721594 -16.468626 -5.274617 -1.4215392 -409.88721 0 1003300 -409.88721 -409.88721 0.7237634 2.9707805 -2.5938837 1.7943934 -409.88721 0 1003400 -409.88721 -409.88721 0.44635977 0.38313572 0.3547698 0.60117381 -409.88721 0 1003500 -409.88721 -409.88721 0.0045733575 0.029488485 -0.0081405997 -0.0076278126 -409.88721 0 1003589 -409.88721 -409.88721 -0.00029252895 -0.0019709457 0.0015927122 -0.00049935341 -409.88721 0 Loop time of 0.448216 on 1 procs for 554 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.880396675 -409.887212188 -409.887212188 Force two-norm initial, final = 1.14356 2.57857e-06 Force max component initial, final = 1.08254 1.68902e-06 Final line search alpha, max atom move = 1 1.68902e-06 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36212 | 0.36212 | 0.36212 | 0.0 | 80.79 Neigh | 0.026669 | 0.026669 | 0.026669 | 0.0 | 5.95 Comm | 0.015361 | 0.015361 | 0.015361 | 0.0 | 3.43 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.11 Other | | 0.04346 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1003589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003589 -409.90689 -409.90689 -97.165166 -34.52167 53.007552 -309.98138 -409.90689 0 1003600 -409.90718 -409.90718 20.902345 19.711769 6.3742003 36.621065 -409.90718 0 1003700 -409.90724 -409.90724 -0.1751003 0.19092022 1.466508 -2.1827291 -409.90724 0 1003800 -409.90724 -409.90724 1.1230672 1.2982829 0.40099462 1.6699242 -409.90724 0 1003900 -409.90724 -409.90724 0.49483374 0.065591093 0.53419951 0.8847106 -409.90724 0 1004000 -409.90724 -409.90724 0.084371943 0.29202141 0.088104478 -0.12701006 -409.90724 0 1004100 -409.90724 -409.90724 0.13362652 0.15256624 0.075525115 0.17278821 -409.90724 0 1004200 -409.90724 -409.90724 0.00098824687 0.0080737112 -0.0032673804 -0.0018415902 -409.90724 0 1004300 -409.90724 -409.90724 0.0049282288 0.0050565085 0.0049859361 0.0047422418 -409.90724 0 1004312 -409.90724 -409.90724 0.0022089715 0.00093960213 0.0013210694 0.004366243 -409.90724 0 Loop time of 0.534619 on 1 procs for 723 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 = -409.90688721 -409.907244282 -409.907244282 Force two-norm initial, final = 0.280239 4.17876e-06 Force max component initial, final = 0.265586 3.74108e-06 Final line search alpha, max atom move = 1 3.74108e-06 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45143 | 0.45143 | 0.45143 | 0.0 | 84.44 Neigh | 0.012824 | 0.012824 | 0.012824 | 0.0 | 2.40 Comm | 0.017097 | 0.017097 | 0.017097 | 0.0 | 3.20 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.03 Modify | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.12 Other | | 0.0525 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 1004312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004312 -409.81875 -409.81875 335.92736 -160.94633 11.855218 1156.8732 -409.81875 0 1004400 -409.82428 -409.82428 -49.445971 -28.084464 -52.142359 -68.11109 -409.82428 0 1004500 -409.82432 -409.82432 2.1191594 4.4289435 1.9495443 -0.021009695 -409.82432 0 1004600 -409.82432 -409.82432 0.37861934 0.66210452 0.23937943 0.23437407 -409.82432 0 1004700 -409.82432 -409.82432 0.71294351 0.69061076 0.47328447 0.9749353 -409.82432 0 1004800 -409.82432 -409.82432 0.053787278 0.058986573 0.056849755 0.045525505 -409.82432 0 1004900 -409.82432 -409.82432 6.3721164e-05 0.00012863473 6.2950031e-05 -4.2127007e-07 -409.82432 0 1005000 -409.82432 -409.82432 3.0384131e-06 1.918444e-05 -3.9608408e-05 2.9539207e-05 -409.82432 0 1005100 -409.82432 -409.82432 4.3495231e-09 8.0113494e-09 2.5125304e-08 -2.0088084e-08 -409.82432 0 1005187 -409.82432 -409.82432 -1.2286606e-09 -2.8579224e-09 -7.1171772e-10 -1.1634181e-10 -409.82432 0 Loop time of 0.701596 on 1 procs for 875 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 = -409.818747236 -409.824322878 -409.824322878 Force two-norm initial, final = 1.04893 2.80464e-12 Force max component initial, final = 0.991101 2.44959e-12 Final line search alpha, max atom move = 1 2.44959e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57675 | 0.57675 | 0.57675 | 0.0 | 82.21 Neigh | 0.030366 | 0.030366 | 0.030366 | 0.0 | 4.33 Comm | 0.023036 | 0.023036 | 0.023036 | 0.0 | 3.28 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.11 Other | | 0.07049 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 1005187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005187 -409.74772 -409.74772 303.72412 -144.96243 15.649021 1040.4858 -409.74772 0 1005200 -409.7514 -409.7514 14.913024 111.91624 -21.863859 -45.313312 -409.7514 0 1005300 -409.75213 -409.75213 -2.3378382 -2.0989078 -2.7288619 -2.1857449 -409.75213 0 1005400 -409.75213 -409.75213 -2.9227942 -2.978685 -4.1064033 -1.6832943 -409.75213 0 1005500 -409.75213 -409.75213 -1.4373737 -2.284618 -0.77459407 -1.2529089 -409.75213 0 1005600 -409.75213 -409.75213 -0.045926782 0.071204954 -0.12201217 -0.08697313 -409.75213 0 1005695 -409.75213 -409.75213 0.0019377128 -0.003548645 0.0039733946 0.0053883888 -409.75213 0 Loop time of 0.392516 on 1 procs for 508 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 = -409.747716194 -409.75213464 -409.75213464 Force two-norm initial, final = 0.942042 7.95057e-06 Force max component initial, final = 0.891658 4.61707e-06 Final line search alpha, max atom move = 1 4.61707e-06 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3147 | 0.3147 | 0.3147 | 0.0 | 80.17 Neigh | 0.026939 | 0.026939 | 0.026939 | 0.0 | 6.86 Comm | 0.013969 | 0.013969 | 0.013969 | 0.0 | 3.56 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.10 Other | | 0.03642 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 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 : 1005695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005695 -409.68862 -409.68862 259.33731 -122.12943 13.378402 886.76297 -409.68862 0 1005700 -409.69088 -409.69088 -199.22678 -48.779422 -201.69141 -347.20952 -409.69088 0 1005800 -409.69179 -409.69179 -9.6938801 -14.527261 -17.72035 3.1659704 -409.69179 0 1005900 -409.6918 -409.6918 -0.63817649 -2.3738331 1.9329862 -1.4736826 -409.6918 0 1006000 -409.6918 -409.6918 -0.58980249 -0.66517294 -0.19614779 -0.90808676 -409.6918 0 1006100 -409.6918 -409.6918 -0.052318838 -0.072910277 -0.050347987 -0.033698251 -409.6918 0 1006200 -409.6918 -409.6918 -0.012930762 -0.04092517 0.021745984 -0.019613099 -409.6918 0 1006300 -409.6918 -409.6918 -0.046428745 -0.047150274 -0.042638231 -0.04949773 -409.6918 0 1006400 -409.6918 -409.6918 -1.6331058e-05 -0.0014039544 0.0021779545 -0.00082299323 -409.6918 0 1006500 -409.6918 -409.6918 -3.5484508e-06 -7.2561763e-06 -9.1712357e-06 5.7820597e-06 -409.6918 0 1006580 -409.6918 -409.6918 1.4355906e-07 2.1425049e-07 7.2239482e-08 1.4418722e-07 -409.6918 0 Loop time of 0.7058 on 1 procs for 885 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.688615469 -409.691796412 -409.691796412 Force two-norm initial, final = 0.802107 2.31803e-10 Force max component initial, final = 0.760134 1.83722e-10 Final line search alpha, max atom move = 1 1.83722e-10 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58273 | 0.58273 | 0.58273 | 0.0 | 82.56 Neigh | 0.030782 | 0.030782 | 0.030782 | 0.0 | 4.36 Comm | 0.023045 | 0.023045 | 0.023045 | 0.0 | 3.27 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00085449 | 0.00085449 | 0.00085449 | 0.0 | 0.12 Other | | 0.06822 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1006580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006580 -409.64115 -409.64115 209.89299 -90.800114 5.6674466 714.81162 -409.64115 0 1006600 -409.643 -409.643 -65.421702 -140.07706 8.1794085 -64.367455 -409.643 0 1006700 -409.64322 -409.64322 0.065942895 5.77434 0.25737884 -5.8338901 -409.64322 0 1006800 -409.64322 -409.64322 -1.456151 0.17478547 -1.9294529 -2.6137854 -409.64322 0 1006900 -409.64322 -409.64322 -0.065273686 -0.055389999 -0.13364025 -0.0067908115 -409.64322 0 1007000 -409.64322 -409.64322 0.057910633 0.080885809 0.065288243 0.027557845 -409.64322 0 1007100 -409.64322 -409.64322 0.00015161679 0.00028461377 0.00033738523 -0.00016714864 -409.64322 0 1007200 -409.64322 -409.64322 2.0747973e-06 9.9660857e-06 1.4355362e-05 -1.8097056e-05 -409.64322 0 1007236 -409.64322 -409.64322 6.2317917e-07 8.6608443e-07 8.8697649e-07 1.164766e-07 -409.64322 0 Loop time of 0.532336 on 1 procs for 656 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 = -409.641153362 -409.643220615 -409.643220615 Force two-norm initial, final = 0.64557 1.34826e-09 Force max component initial, final = 0.612885 7.60646e-10 Final line search alpha, max atom move = 1 7.60646e-10 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43783 | 0.43783 | 0.43783 | 0.0 | 82.25 Neigh | 0.023532 | 0.023532 | 0.023532 | 0.0 | 4.42 Comm | 0.018786 | 0.018786 | 0.018786 | 0.0 | 3.53 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.03 Modify | 0.00057864 | 0.00057864 | 0.00057864 | 0.0 | 0.11 Other | | 0.05147 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 1007236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007236 -409.60493 -409.60493 162.93565 -48.791687 -0.92173644 538.52037 -409.60493 0 1007300 -409.6061 -409.6061 1.933112 3.3838189 2.7885348 -0.3730178 -409.6061 0 1007400 -409.60612 -409.60612 3.5690773 5.3885126 1.0854072 4.233312 -409.60612 0 1007500 -409.60612 -409.60612 1.0048243 2.1926379 1.6196527 -0.79781764 -409.60612 0 1007600 -409.60612 -409.60612 -0.0066779343 0.0078590565 -0.0057764814 -0.022116378 -409.60612 0 1007700 -409.60612 -409.60612 -0.0037022357 -0.0032309051 -0.0037192568 -0.0041565452 -409.60612 0 1007800 -409.60612 -409.60612 -0.000125681 -0.00010496086 -0.00023935362 -3.2728536e-05 -409.60612 0 1007900 -409.60612 -409.60612 -9.7359803e-07 2.5200988e-06 -5.2323311e-06 -2.0856178e-07 -409.60612 0 1008000 -409.60612 -409.60612 -8.5973798e-07 -9.3444068e-07 -9.6081443e-07 -6.8395881e-07 -409.60612 0 1008054 -409.60612 -409.60612 -1.1044123e-08 -1.615985e-08 -1.2901355e-08 -4.0711638e-09 -409.60612 0 Loop time of 0.630011 on 1 procs for 818 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 = -409.604933917 -409.606117854 -409.606117854 Force two-norm initial, final = 0.484715 2.00482e-11 Force max component initial, final = 0.461823 1.3861e-11 Final line search alpha, max atom move = 1 1.3861e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53022 | 0.53022 | 0.53022 | 0.0 | 84.16 Neigh | 0.017489 | 0.017489 | 0.017489 | 0.0 | 2.78 Comm | 0.020748 | 0.020748 | 0.020748 | 0.0 | 3.29 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.03 Modify | 0.00070047 | 0.00070047 | 0.00070047 | 0.0 | 0.11 Other | | 0.06067 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 1008054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008054 -409.58025 -409.58025 114.93824 -12.003162 -3.8880023 360.70589 -409.58025 0 1008100 -409.58078 -409.58078 3.6864184 8.3480403 -2.2077498 4.9189647 -409.58078 0 1008200 -409.58079 -409.58079 -0.4745269 0.77725544 -0.82443347 -1.3764027 -409.58079 0 1008300 -409.58079 -409.58079 -0.72800096 -0.79384705 0.30220054 -1.6923564 -409.58079 0 1008400 -409.58079 -409.58079 -0.51522854 -1.2541815 -0.21626916 -0.075234983 -409.58079 0 1008500 -409.58079 -409.58079 0.00063437866 -0.0010172257 0.0098376919 -0.0069173302 -409.58079 0 1008600 -409.58079 -409.58079 1.9343829e-05 9.9264798e-05 -4.4867157e-05 3.6338466e-06 -409.58079 0 1008700 -409.58079 -409.58079 1.160839e-06 8.2750095e-07 7.8561145e-07 1.8694045e-06 -409.58079 0 1008800 -409.58079 -409.58079 -7.3779317e-09 9.51991e-08 -1.857415e-08 -9.8758745e-08 -409.58079 0 1008861 -409.58079 -409.58079 -7.1116704e-09 -1.0308392e-08 -5.9695058e-09 -5.0571138e-09 -409.58079 0 Loop time of 0.583741 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 = -409.580251563 -409.580793151 -409.580793151 Force two-norm initial, final = 0.323835 1.42852e-11 Force max component initial, final = 0.309381 8.84266e-12 Final line search alpha, max atom move = 1 8.84266e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49707 | 0.49707 | 0.49707 | 0.0 | 85.15 Neigh | 0.011882 | 0.011882 | 0.011882 | 0.0 | 2.04 Comm | 0.017982 | 0.017982 | 0.017982 | 0.0 | 3.08 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.03 Modify | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.11 Other | | 0.05601 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 1008861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008861 -409.56802 -409.56802 61.054321 7.5654645 -6.1618662 181.75937 -409.56802 0 1008900 -409.56815 -409.56815 -2.8144562 -6.3858144 -6.1831917 4.1256376 -409.56815 0 1009000 -409.56816 -409.56816 0.39027032 0.49864312 0.3830923 0.28907553 -409.56816 0 1009100 -409.56816 -409.56816 0.12581746 0.2553568 0.17932405 -0.057228475 -409.56816 0 1009200 -409.56816 -409.56816 0.1867135 0.092769255 0.2100334 0.25733786 -409.56816 0 1009300 -409.56816 -409.56816 0.0020880386 0.0050575416 0.0051915654 -0.0039849913 -409.56816 0 1009400 -409.56816 -409.56816 0.013282476 0.0051954143 0.020618904 0.014033111 -409.56816 0 1009500 -409.56816 -409.56816 0.00012960276 0.00064964806 0.00028918736 -0.00055002715 -409.56816 0 1009600 -409.56816 -409.56816 -1.7269329e-05 -2.1356847e-05 -2.2959293e-05 -7.4918459e-06 -409.56816 0 1009700 -409.56816 -409.56816 1.3817997e-08 -4.8066758e-08 1.2184908e-07 -3.2328328e-08 -409.56816 0 1009745 -409.56816 -409.56816 -2.3248706e-09 1.8206108e-09 1.4501244e-09 -1.0245347e-08 -409.56816 0 Loop time of 0.711384 on 1 procs for 884 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 = -409.568015405 -409.568159582 -409.568159582 Force two-norm initial, final = 0.163558 9.76003e-12 Force max component initial, final = 0.155914 8.78841e-12 Final line search alpha, max atom move = 1 8.78841e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60372 | 0.60372 | 0.60372 | 0.0 | 84.87 Neigh | 0.011012 | 0.011012 | 0.011012 | 0.0 | 1.55 Comm | 0.022867 | 0.022867 | 0.022867 | 0.0 | 3.21 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00090027 | 0.00090027 | 0.00090027 | 0.0 | 0.13 Other | | 0.07272 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 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 : 1009745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009745 -409.56896 -409.56896 3.6277721 15.928084 -9.6430608 4.5982928 -409.56896 0 1009800 -409.56897 -409.56897 1.481131 0.47600286 0.41973642 3.5476536 -409.56897 0 1009900 -409.56897 -409.56897 1.4918067 3.2339062 0.96063202 0.28088196 -409.56897 0 1010000 -409.56897 -409.56897 -0.20802578 0.10376948 -0.75633411 0.028487295 -409.56897 0 1010100 -409.56897 -409.56897 -0.16721473 -0.17014323 -0.1832051 -0.14829586 -409.56897 0 1010200 -409.56897 -409.56897 -1.4446883e-06 -1.8925136e-05 2.200376e-05 -7.4126895e-06 -409.56897 0 1010300 -409.56897 -409.56897 -8.019517e-08 -1.2973864e-07 -1.2898922e-09 -1.0955698e-07 -409.56897 0 1010353 -409.56897 -409.56897 3.8709412e-09 1.065773e-08 9.4449952e-09 -8.4899011e-09 -409.56897 0 Loop time of 0.455307 on 1 procs for 608 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.568959365 -409.568969006 -409.568969006 Force two-norm initial, final = 0.0209237 1.61832e-11 Force max component initial, final = 0.0136639 9.14266e-12 Final line search alpha, max atom move = 1 9.14266e-12 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39451 | 0.39451 | 0.39451 | 0.0 | 86.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014067 | 0.014067 | 0.014067 | 0.0 | 3.09 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.03 Modify | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 0.11 Other | | 0.04608 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1010353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010353 -409.58285 -409.58285 -53.42724 20.498842 -12.15694 -168.62362 -409.58285 0 1010400 -409.58298 -409.58298 1.6181794 1.908114 6.1245513 -3.178127 -409.58298 0 1010500 -409.58299 -409.58299 2.538191 1.4459488 4.4020452 1.766579 -409.58299 0 1010600 -409.58299 -409.58299 -0.37409881 0.80404274 -1.2640461 -0.66229305 -409.58299 0 1010700 -409.58299 -409.58299 -0.076982147 -0.21633951 -0.24677415 0.23216722 -409.58299 0 1010800 -409.58299 -409.58299 0.040308932 0.05017453 0.039935118 0.030817148 -409.58299 0 1010900 -409.58299 -409.58299 0.0014992125 0.0016655102 0.00082344948 0.0020086777 -409.58299 0 1011000 -409.58299 -409.58299 1.5796551e-05 1.8292512e-05 9.4740902e-06 1.9623052e-05 -409.58299 0 1011100 -409.58299 -409.58299 2.5322379e-07 6.576842e-07 6.794498e-07 -5.7746262e-07 -409.58299 0 1011200 -409.58299 -409.58299 -3.4999916e-09 -2.6209451e-09 -6.7969444e-09 -1.0820853e-09 -409.58299 0 1011210 -409.58299 -409.58299 3.2819853e-10 2.1064953e-09 -2.0852049e-10 -9.1337926e-10 -409.58299 0 Loop time of 0.658436 on 1 procs for 857 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 = -409.58284633 -409.582986584 -409.582986584 Force two-norm initial, final = 0.153978 3.17868e-12 Force max component initial, final = 0.144654 1.80694e-12 Final line search alpha, max atom move = 1 1.80694e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5633 | 0.5633 | 0.5633 | 0.0 | 85.55 Neigh | 0.009377 | 0.009377 | 0.009377 | 0.0 | 1.42 Comm | 0.020157 | 0.020157 | 0.020157 | 0.0 | 3.06 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.03 Modify | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 0.11 Other | | 0.06467 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15597 ave 15597 max 15597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15597 Ave neighs/atom = 134.457 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 : 1011210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011210 -409.60858 -409.60858 -106.44138 31.446921 -12.00467 -338.7664 -409.60858 0 1011300 -409.6091 -409.6091 -2.07306 -3.5204163 -2.3510884 -0.34767523 -409.6091 0 1011400 -409.60911 -409.60911 -0.13552319 -0.13017619 0.10328011 -0.37967351 -409.60911 0 1011461 -409.60911 -409.60911 0.0099349023 0.007735168 0.013196494 0.0088730452 -409.60911 0 Loop time of 0.205986 on 1 procs for 251 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 = -409.608583702 -409.609105754 -409.609105754 Force two-norm initial, final = 0.306256 3.2859e-05 Force max component initial, final = 0.290597 1.1319e-05 Final line search alpha, max atom move = 1 1.1319e-05 Iterations, force evaluations = 251 502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16391 | 0.16391 | 0.16391 | 0.0 | 79.57 Neigh | 0.016071 | 0.016071 | 0.016071 | 0.0 | 7.80 Comm | 0.0067935 | 0.0067935 | 0.0067935 | 0.0 | 3.30 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.02 Modify | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.11 Other | | 0.01895 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 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 : 1011461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011461 -409.64522 -409.64522 -154.82613 57.81221 -11.884961 -510.40563 -409.64522 0 1011500 -409.64633 -409.64633 3.5030609 6.3357547 6.3935283 -2.2201003 -409.64633 0 1011600 -409.64637 -409.64637 -1.7115149 3.2730316 -3.0132677 -5.3943085 -409.64637 0 1011700 -409.64638 -409.64638 0.28369487 0.43631097 0.27817325 0.1366004 -409.64638 0 1011800 -409.64638 -409.64638 -0.19543864 -0.28057294 -0.23225032 -0.073492661 -409.64638 0 1011900 -409.64638 -409.64638 -0.00023705152 0.0031669018 -0.0016616597 -0.0022163967 -409.64638 0 1012000 -409.64638 -409.64638 0.0037625114 0.0042377643 0.003886581 0.0031631889 -409.64638 0 1012100 -409.64638 -409.64638 3.1580612e-08 -5.1348751e-06 2.9453567e-06 2.2842602e-06 -409.64638 0 1012200 -409.64638 -409.64638 1.4965836e-07 5.201634e-08 3.3969537e-07 5.7263381e-08 -409.64638 0 1012290 -409.64638 -409.64638 -2.3560146e-09 -2.5183497e-09 -4.5779645e-09 2.8270427e-11 -409.64638 0 Loop time of 0.661485 on 1 procs for 829 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 = -409.645224783 -409.646375146 -409.646375146 Force two-norm initial, final = 0.460694 6.99791e-12 Force max component initial, final = 0.437786 3.92606e-12 Final line search alpha, max atom move = 1 3.92606e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5507 | 0.5507 | 0.5507 | 0.0 | 83.25 Neigh | 0.0248 | 0.0248 | 0.0248 | 0.0 | 3.75 Comm | 0.021086 | 0.021086 | 0.021086 | 0.0 | 3.19 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.11 Other | | 0.06399 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1012290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012290 -409.6928 -409.6928 -206.24444 86.223556 -15.848079 -689.1088 -409.6928 0 1012300 -409.69444 -409.69444 -1.4712531 166.15221 177.46812 -348.03409 -409.69444 0 1012400 -409.69482 -409.69482 22.318627 12.476372 36.469461 18.010047 -409.69482 0 1012500 -409.69486 -409.69486 -0.98828164 -0.96001413 -0.96746576 -1.037365 -409.69486 0 1012600 -409.69486 -409.69486 -0.26691531 -0.4511973 -0.025121459 -0.32442719 -409.69486 0 1012700 -409.69486 -409.69486 0.0030706682 -0.15133367 0.15208855 0.0084571254 -409.69486 0 1012761 -409.69486 -409.69486 0.0017382189 0.0042653315 -0.000378005 0.0013273302 -409.69486 0 Loop time of 0.389593 on 1 procs for 471 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 = -409.692801259 -409.694860111 -409.694860111 Force two-norm initial, final = 0.621084 6.00607e-06 Force max component initial, final = 0.590974 3.65684e-06 Final line search alpha, max atom move = 1 3.65684e-06 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30841 | 0.30841 | 0.30841 | 0.0 | 79.16 Neigh | 0.032127 | 0.032127 | 0.032127 | 0.0 | 8.25 Comm | 0.013234 | 0.013234 | 0.013234 | 0.0 | 3.40 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.02 Modify | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.11 Other | | 0.03531 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1012761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012761 -409.75228 -409.75228 -262.67964 101.75887 -22.680164 -867.11762 -409.75228 0 1012800 -409.7554 -409.7554 -10.514636 -23.90569 5.4738865 -13.112106 -409.7554 0 1012900 -409.75551 -409.75551 4.2786253 10.721982 5.6650493 -3.5511558 -409.75551 0 1013000 -409.75552 -409.75552 3.2269454 1.907589 2.2475037 5.5257436 -409.75552 0 1013100 -409.75552 -409.75552 2.8574549 3.5837281 4.2152865 0.77335008 -409.75552 0 1013200 -409.75552 -409.75552 -0.11747628 0.14365418 -0.55573046 0.059647428 -409.75552 0 1013300 -409.75552 -409.75552 0.029462102 -0.018110915 0.12252871 -0.016031489 -409.75552 0 1013400 -409.75552 -409.75552 -0.0023987647 0.0018906141 -0.012711717 0.0036248087 -409.75552 0 1013500 -409.75552 -409.75552 -0.00015676266 -0.0036304089 -0.0034276746 0.0065877955 -409.75552 0 1013600 -409.75552 -409.75552 -3.279522e-07 -4.4015593e-07 -1.5933235e-07 -3.8436832e-07 -409.75552 0 1013655 -409.75552 -409.75552 2.2547165e-08 4.6929212e-08 1.591992e-08 4.7923634e-09 -409.75552 0 Loop time of 0.699242 on 1 procs for 894 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 = -409.75227769 -409.755521014 -409.755521014 Force two-norm initial, final = 0.779582 5.59543e-11 Force max component initial, final = 0.74348 4.02225e-11 Final line search alpha, max atom move = 1 4.02225e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5785 | 0.5785 | 0.5785 | 0.0 | 82.73 Neigh | 0.030612 | 0.030612 | 0.030612 | 0.0 | 4.38 Comm | 0.022535 | 0.022535 | 0.022535 | 0.0 | 3.22 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.03 Modify | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 0.11 Other | | 0.06668 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 1013655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013655 -409.82456 -409.82456 -312.07552 110.57398 -26.255384 -1020.5451 -409.82456 0 1013700 -409.82894 -409.82894 -80.238337 -67.39012 -82.243354 -91.081538 -409.82894 0 1013800 -409.8291 -409.8291 -1.8321373 1.1210145 -3.2890587 -3.3283677 -409.8291 0 1013900 -409.8291 -409.8291 -0.60342262 -1.755866 1.2651779 -1.3195797 -409.8291 0 1014000 -409.8291 -409.8291 -0.60032559 0.030000606 -0.74406131 -1.0869161 -409.8291 0 1014100 -409.8291 -409.8291 0.012461175 0.024955003 -0.079831701 0.092260224 -409.8291 0 1014200 -409.8291 -409.8291 0.027042662 0.028037569 0.030448997 0.02264142 -409.8291 0 1014300 -409.8291 -409.8291 0.0063099414 0.0074390738 0.006701957 0.0047887934 -409.8291 0 1014400 -409.8291 -409.8291 0.0001501394 0.00032595838 -0.00018153519 0.00030599502 -409.8291 0 1014478 -409.8291 -409.8291 -1.8287126e-07 -2.2710488e-07 -1.6997224e-07 -1.5153666e-07 -409.8291 0 Loop time of 0.676523 on 1 procs for 823 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 = -409.824562443 -409.82910376 -409.82910376 Force two-norm initial, final = 0.916446 2.76464e-10 Force max component initial, final = 0.874801 1.94583e-10 Final line search alpha, max atom move = 1 1.94583e-10 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56032 | 0.56032 | 0.56032 | 0.0 | 82.82 Neigh | 0.028613 | 0.028613 | 0.028613 | 0.0 | 4.23 Comm | 0.021973 | 0.021973 | 0.021973 | 0.0 | 3.25 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00075865 | 0.00075865 | 0.00075865 | 0.0 | 0.11 Other | | 0.06469 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 1014478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014478 -409.90918 -409.90918 -343.64909 119.53842 -23.688616 -1126.7971 -409.90918 0 1014500 -409.91443 -409.91443 -6.7444297 -26.381229 30.081988 -23.934048 -409.91443 0 1014600 -409.91487 -409.91487 -3.6891106 -4.6413084 -3.2064161 -3.2196073 -409.91487 0 1014700 -409.91487 -409.91487 2.1874487 -1.261667 2.406282 5.4177313 -409.91487 0 1014800 -409.91487 -409.91487 -0.021045731 0.0027086952 -0.13123344 0.065387555 -409.91487 0 1014900 -409.91487 -409.91487 -1.4092574e-05 3.1252227e-05 -4.3477022e-05 -3.0052928e-05 -409.91487 0 1015000 -409.91487 -409.91487 6.9949991e-08 2.102545e-06 -5.5807409e-07 -1.3346209e-06 -409.91487 0 1015095 -409.91487 -409.91487 -3.1352529e-08 -1.3437618e-08 -4.6122288e-08 -3.449768e-08 -409.91487 0 Loop time of 0.522332 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 = -409.909184315 -409.914872886 -409.914872886 Force two-norm initial, final = 1.01279 5.13571e-11 Force max component initial, final = 0.96558 3.9511e-11 Final line search alpha, max atom move = 1 3.9511e-11 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42509 | 0.42509 | 0.42509 | 0.0 | 81.38 Neigh | 0.029866 | 0.029866 | 0.029866 | 0.0 | 5.72 Comm | 0.017066 | 0.017066 | 0.017066 | 0.0 | 3.27 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.11 Other | | 0.04963 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1015095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015095 -410.00379 -410.00379 -361.51779 116.05531 -19.747485 -1180.8612 -410.00379 0 1015100 -410.00833 -410.00833 -189.18446 -405.35958 183.91727 -346.11107 -410.00833 0 1015200 -410.01027 -410.01027 5.1149072 4.5771128 13.898581 -3.1309724 -410.01027 0 1015300 -410.0103 -410.0103 0.65688014 0.5228712 0.92503328 0.52273594 -410.0103 0 1015400 -410.0103 -410.0103 -0.89216453 -0.90465389 -0.53285415 -1.2389855 -410.0103 0 1015500 -410.0103 -410.0103 0.002129554 -0.00092210655 0.0099675179 -0.0026567492 -410.0103 0 1015600 -410.0103 -410.0103 -0.0014116909 -0.0010970812 0.0025732919 -0.0057112835 -410.0103 0 1015700 -410.0103 -410.0103 -2.3144387e-05 -7.0647482e-06 -4.7924227e-05 -1.4444187e-05 -410.0103 0 1015800 -410.0103 -410.0103 -1.8221156e-09 1.3611207e-07 -1.8053808e-07 3.8959658e-08 -410.0103 0 1015829 -410.0103 -410.0103 -6.7082651e-08 -7.9416178e-08 -1.0049654e-07 -2.1335239e-08 -410.0103 0 Loop time of 0.598852 on 1 procs for 734 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 = -410.003789767 -410.010298373 -410.010298373 Force two-norm initial, final = 1.06302 4.72418e-10 Force max component initial, final = 1.01157 1.20609e-10 Final line search alpha, max atom move = 1 1.20609e-10 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48772 | 0.48772 | 0.48772 | 0.0 | 81.44 Neigh | 0.034155 | 0.034155 | 0.034155 | 0.0 | 5.70 Comm | 0.019415 | 0.019415 | 0.019415 | 0.0 | 3.24 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.11 Other | | 0.05674 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15668 ave 15668 max 15668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15668 Ave neighs/atom = 135.069 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 : 1015829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015829 -410.10453 -410.10453 -371.07698 87.467516 -14.902051 -1185.7964 -410.10453 0 1015900 -410.11128 -410.11128 -24.523186 -40.757061 24.302735 -57.115231 -410.11128 0 1016000 -410.1114 -410.1114 -5.0896868 -18.527702 11.421829 -8.1631873 -410.1114 0 1016100 -410.11141 -410.11141 0.77209024 0.4603689 2.1605392 -0.30463743 -410.11141 0 1016200 -410.11141 -410.11141 -0.75331953 -0.94582748 -0.6229157 -0.6912154 -410.11141 0 1016300 -410.11141 -410.11141 -0.002107977 -0.0045767733 -0.00016377658 -0.001583381 -410.11141 0 1016400 -410.11141 -410.11141 -1.5708948e-05 -1.3407071e-05 -1.720168e-05 -1.6518094e-05 -410.11141 0 1016500 -410.11141 -410.11141 -1.001201e-07 -1.2107727e-07 -2.0535425e-07 2.6071213e-08 -410.11141 0 1016596 -410.11141 -410.11141 8.49855e-09 3.5339775e-08 -8.1159312e-09 -1.7281938e-09 -410.11141 0 Loop time of 0.637501 on 1 procs for 767 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 = -410.104525117 -410.111406451 -410.111406451 Force two-norm initial, final = 1.06838 3.45183e-11 Force max component initial, final = 1.01546 3.02468e-11 Final line search alpha, max atom move = 1 3.02468e-11 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51995 | 0.51995 | 0.51995 | 0.0 | 81.56 Neigh | 0.035364 | 0.035364 | 0.035364 | 0.0 | 5.55 Comm | 0.020667 | 0.020667 | 0.020667 | 0.0 | 3.24 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.11 Other | | 0.06069 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 78 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1016596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016596 -410.20616 -410.20616 -364.20539 43.305622 0.95822115 -1136.88 -410.20616 0 1016600 -410.20972 -410.20972 -1256.8181 -1897.3579 -1435.1684 -437.92818 -410.20972 0 1016700 -410.21275 -410.21275 -8.6873921 -1.3696278 30.935105 -55.627653 -410.21275 0 1016800 -410.21279 -410.21279 -3.5047728 -0.89811562 -5.5482045 -4.0679982 -410.21279 0 1016900 -410.21279 -410.21279 1.8184991 0.72441769 0.71233318 4.0187464 -410.21279 0 1017000 -410.21279 -410.21279 0.032171413 0.0012815793 -0.1832347 0.27846736 -410.21279 0 1017100 -410.21279 -410.21279 0.013386167 0.034031565 -0.11113305 0.11725998 -410.21279 0 1017200 -410.21279 -410.21279 -0.0071116998 -0.027106174 0.022397215 -0.016626141 -410.21279 0 1017300 -410.21279 -410.21279 -0.00039215671 -0.09931194 -0.005372828 0.1035083 -410.21279 0 1017380 -410.21279 -410.21279 4.8133373e-06 2.4051076e-06 4.7102271e-06 7.3246771e-06 -410.21279 0 Loop time of 0.632955 on 1 procs for 784 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.206163725 -410.21278938 -410.21278938 Force two-norm initial, final = 1.02516 7.59411e-08 Force max component initial, final = 0.973252 1.49033e-08 Final line search alpha, max atom move = 1 1.49033e-08 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50883 | 0.50883 | 0.50883 | 0.0 | 80.39 Neigh | 0.044632 | 0.044632 | 0.044632 | 0.0 | 7.05 Comm | 0.021229 | 0.021229 | 0.021229 | 0.0 | 3.35 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.03 Modify | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 0.11 Other | | 0.0574 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 114 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1017380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017380 -410.30194 -410.30194 -333.18378 -7.9986739 34.937435 -1026.4901 -410.30194 0 1017400 -410.3071 -410.3071 -4.1017741 97.568734 -92.254758 -17.619298 -410.3071 0 1017500 -410.30756 -410.30756 3.4355175 2.2126384 5.8394172 2.2544969 -410.30756 0 1017600 -410.30756 -410.30756 2.4109247 1.9853617 4.6838879 0.5635247 -410.30756 0 1017700 -410.30756 -410.30756 1.1423968 1.3407193 1.7861894 0.30028154 -410.30756 0 1017800 -410.30756 -410.30756 -0.62294576 -0.58134816 -0.79458145 -0.49290768 -410.30756 0 1017900 -410.30756 -410.30756 -0.014135848 -0.017502224 -0.01053474 -0.014370582 -410.30756 0 1018000 -410.30756 -410.30756 -0.00016662568 -0.00014106808 -0.00018679265 -0.00017201631 -410.30756 0 1018100 -410.30756 -410.30756 1.5461369e-08 -7.7829568e-07 9.9544522e-07 -1.7076544e-07 -410.30756 0 1018168 -410.30756 -410.30756 2.1666546e-08 8.4178614e-08 1.9961685e-08 -3.9140662e-08 -410.30756 0 Loop time of 0.659719 on 1 procs for 788 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 = -410.301939393 -410.307561601 -410.307561601 Force two-norm initial, final = 0.927594 8.75313e-11 Force max component initial, final = 0.878477 7.20085e-11 Final line search alpha, max atom move = 1 7.20085e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54582 | 0.54582 | 0.54582 | 0.0 | 82.73 Neigh | 0.028938 | 0.028938 | 0.028938 | 0.0 | 4.39 Comm | 0.021188 | 0.021188 | 0.021188 | 0.0 | 3.21 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00073647 | 0.00073647 | 0.00073647 | 0.0 | 0.11 Other | | 0.0629 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15637 ave 15637 max 15637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15637 Ave neighs/atom = 134.802 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 : 1018168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018168 -410.38403 -410.38403 -276.57328 -67.327418 85.250883 -847.6433 -410.38403 0 1018200 -410.38776 -410.38776 12.776824 3.6420839 10.903658 23.784731 -410.38776 0 1018300 -410.38799 -410.38799 -3.8065996 -11.699314 -2.1214813 2.4009962 -410.38799 0 1018400 -410.388 -410.388 -1.9721845 2.0298356 -2.5901624 -5.3562266 -410.388 0 1018500 -410.388 -410.388 -0.59708212 -1.0874195 0.47206961 -1.1758965 -410.388 0 1018600 -410.388 -410.388 0.79024135 0.18072278 1.3522042 0.83779706 -410.388 0 1018700 -410.388 -410.388 0.26189547 0.063323398 0.44667009 0.27569292 -410.388 0 1018800 -410.388 -410.388 0.079764185 0.025942888 0.11343145 0.099918214 -410.388 0 1018900 -410.388 -410.388 0.00033031872 0.00017873163 0.00070232197 0.00010990257 -410.388 0 1019000 -410.388 -410.388 2.3761782e-05 -3.8425292e-05 7.5509222e-05 3.4201417e-05 -410.388 0 1019100 -410.388 -410.388 7.8722347e-09 -2.1330952e-09 1.766262e-08 8.0871796e-09 -410.388 0 1019126 -410.388 -410.388 1.4796106e-08 3.4907826e-08 1.6883604e-09 7.7921323e-09 -410.388 0 Loop time of 0.786017 on 1 procs for 958 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 = -410.384030492 -410.387998646 -410.387998646 Force two-norm initial, final = 0.772718 3.18416e-11 Force max component initial, final = 0.72522 2.98565e-11 Final line search alpha, max atom move = 1 2.98565e-11 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64755 | 0.64755 | 0.64755 | 0.0 | 82.38 Neigh | 0.036532 | 0.036532 | 0.036532 | 0.0 | 4.65 Comm | 0.025187 | 0.025187 | 0.025187 | 0.0 | 3.20 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.0008738 | 0.0008738 | 0.0008738 | 0.0 | 0.11 Other | | 0.07569 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 1019126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019126 -410.4449 -410.4449 -196.80768 -133.86865 145.42395 -601.97832 -410.4449 0 1019200 -410.44695 -410.44695 -1.7924804 -2.6914494 -10.76821 8.0822182 -410.44695 0 1019300 -410.44699 -410.44699 -0.66679891 -0.35469247 -0.60146049 -1.0442438 -410.44699 0 1019400 -410.44699 -410.44699 -0.3360775 -0.63165235 -0.38637129 0.0097911375 -410.44699 0 1019500 -410.44699 -410.44699 -0.36279315 -0.33386395 -0.38388264 -0.37063286 -410.44699 0 1019600 -410.44699 -410.44699 -0.008668371 0.021567216 -0.038333303 -0.0092390252 -410.44699 0 1019700 -410.44699 -410.44699 -3.0443593e-05 -0.00017005485 3.1649912e-05 4.7074154e-05 -410.44699 0 1019800 -410.44699 -410.44699 -4.9354158e-08 -1.3441327e-06 -2.3231842e-06 3.5192545e-06 -410.44699 0 1019900 -410.44699 -410.44699 -1.4223215e-07 -1.4041253e-07 -1.5288108e-07 -1.3340286e-07 -410.44699 0 1019933 -410.44699 -410.44699 -3.8633409e-08 -5.8427689e-08 -2.3087469e-08 -3.438507e-08 -410.44699 0 Loop time of 0.653655 on 1 procs for 807 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 = -410.44490241 -410.446991134 -410.446991134 Force two-norm initial, final = 0.57193 6.32259e-11 Force max component initial, final = 0.514921 4.99702e-11 Final line search alpha, max atom move = 1 4.99702e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54494 | 0.54494 | 0.54494 | 0.0 | 83.37 Neigh | 0.02406 | 0.02406 | 0.02406 | 0.0 | 3.68 Comm | 0.020577 | 0.020577 | 0.020577 | 0.0 | 3.15 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.11 Other | | 0.0632 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 1019933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019933 -410.47933 -410.47933 -102.68295 -201.85761 206.12356 -312.31479 -410.47933 0 1020000 -410.47996 -410.47996 2.9792339 8.1480098 4.1422191 -3.3525273 -410.47996 0 1020100 -410.47997 -410.47997 -1.0629725 -1.5983224 0.28685923 -1.8774542 -410.47997 0 1020200 -410.47997 -410.47997 -0.32531083 -0.34530237 0.076292192 -0.70692232 -410.47997 0 1020300 -410.47997 -410.47997 0.36170384 0.32144611 0.2140347 0.54963072 -410.47997 0 1020400 -410.47997 -410.47997 0.012913333 -0.022374135 0.019327049 0.041787085 -410.47997 0 1020500 -410.47997 -410.47997 0.0025979888 0.012473373 0.00086725234 -0.0055466583 -410.47997 0 1020600 -410.47997 -410.47997 0.0001196193 4.4143277e-05 0.00012223499 0.00019247962 -410.47997 0 1020700 -410.47997 -410.47997 -1.0416224e-07 7.97569e-07 9.5316506e-07 -2.0632208e-06 -410.47997 0 1020705 -410.47997 -410.47997 -6.4561202e-08 -5.4371088e-08 -7.0539851e-08 -6.8772665e-08 -410.47997 0 Loop time of 0.609412 on 1 procs for 772 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.479326577 -410.479969036 -410.479969036 Force two-norm initial, final = 0.377513 1.4961e-10 Force max component initial, final = 0.267107 6.03128e-11 Final line search alpha, max atom move = 1 6.03128e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51963 | 0.51963 | 0.51963 | 0.0 | 85.27 Neigh | 0.0095017 | 0.0095017 | 0.0095017 | 0.0 | 1.56 Comm | 0.019176 | 0.019176 | 0.019176 | 0.0 | 3.15 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.03 Modify | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.11 Other | | 0.06027 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 1020705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020705 -410.48627 -410.48627 -10.720918 -264.38561 256.13584 -23.912985 -410.48627 0 1020800 -410.48635 -410.48635 -2.2430878 0.26465153 -2.9583488 -4.0355662 -410.48635 0 1020900 -410.48635 -410.48635 -1.340095 -2.6141155 -0.42032401 -0.98584538 -410.48635 0 1021000 -410.48635 -410.48635 -0.69516153 -1.6022661 -0.43739986 -0.045818667 -410.48635 0 1021100 -410.48635 -410.48635 -0.89674756 -1.2530231 -1.1882038 -0.24901576 -410.48635 0 1021200 -410.48635 -410.48635 0.04579101 0.042279245 0.05472298 0.040370805 -410.48635 0 1021293 -410.48635 -410.48635 -0.00057548465 -0.00072743657 0.00010114971 -0.0011001671 -410.48635 0 Loop time of 0.452696 on 1 procs for 588 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 = -410.486266928 -410.48635289 -410.48635289 Force two-norm initial, final = 0.316552 1.2302e-06 Force max component initial, final = 0.226098 9.40845e-07 Final line search alpha, max atom move = 1 9.40845e-07 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38913 | 0.38913 | 0.38913 | 0.0 | 85.96 Neigh | 0.0050752 | 0.0050752 | 0.0050752 | 0.0 | 1.12 Comm | 0.013956 | 0.013956 | 0.013956 | 0.0 | 3.08 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.11 Other | | 0.04393 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1021293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021293 -410.46918 -410.46918 61.840219 -315.66716 286.1798 215.00802 -410.46918 0 1021300 -410.46942 -410.46942 -6.8407249 -4.8344788 -11.222736 -4.4649598 -410.46942 0 1021400 -410.46949 -410.46949 0.62180439 0.77990037 0.63643553 0.44907726 -410.46949 0 1021500 -410.46949 -410.46949 0.11839939 0.020388954 0.17806539 0.15674381 -410.46949 0 1021600 -410.46949 -410.46949 0.0011384048 0.00411215 -0.0014553848 0.00075844918 -410.46949 0 1021638 -410.46949 -410.46949 0.0006326262 0.00095290576 0.00033542653 0.0006095463 -410.46949 0 Loop time of 0.286425 on 1 procs for 345 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 = -410.469179257 -410.469490161 -410.469490161 Force two-norm initial, final = 0.413113 1.01317e-06 Force max component initial, final = 0.269951 8.15172e-07 Final line search alpha, max atom move = 1 8.15172e-07 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23818 | 0.23818 | 0.23818 | 0.0 | 83.16 Neigh | 0.010926 | 0.010926 | 0.010926 | 0.0 | 3.81 Comm | 0.0091236 | 0.0091236 | 0.0091236 | 0.0 | 3.19 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.03 Modify | 0.00032043 | 0.00032043 | 0.00032043 | 0.0 | 0.11 Other | | 0.02779 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 1021638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021638 -410.43438 -410.43438 109.36696 -346.67938 294.37766 380.40258 -410.43438 0 1021700 -410.43522 -410.43522 2.2328356 3.4931035 3.2806021 -0.075198889 -410.43522 0 1021800 -410.43522 -410.43522 2.1509341 3.7323038 0.0046077294 2.7158906 -410.43522 0 1021900 -410.43522 -410.43522 0.20688102 0.43456093 -0.23578944 0.42187159 -410.43522 0 1022000 -410.43522 -410.43522 -0.3142227 0.55648418 -0.26346642 -1.2356859 -410.43522 0 1022100 -410.43522 -410.43522 -0.010218606 -0.0057503774 -0.048658933 0.023753492 -410.43522 0 1022200 -410.43522 -410.43522 -0.00040089633 0.002686588 -0.00048475869 -0.0034045183 -410.43522 0 1022300 -410.43522 -410.43522 -1.4582234e-05 1.1926293e-05 -3.2466959e-05 -2.3206034e-05 -410.43522 0 1022400 -410.43522 -410.43522 -6.0590243e-07 -6.1470712e-07 -6.3623922e-07 -5.6676095e-07 -410.43522 0 1022500 -410.43522 -410.43522 1.2766547e-08 3.3016605e-09 6.9825886e-09 2.8015391e-08 -410.43522 0 1022571 -410.43522 -410.43522 -2.46557e-09 1.9842593e-09 -2.4977327e-09 -6.8832365e-09 -410.43522 0 Loop time of 0.722015 on 1 procs for 933 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 = -410.434384663 -410.435222229 -410.435222229 Force two-norm initial, final = 0.520209 6.63001e-12 Force max component initial, final = 0.325325 5.88602e-12 Final line search alpha, max atom move = 1 5.88602e-12 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61759 | 0.61759 | 0.61759 | 0.0 | 85.54 Neigh | 0.010109 | 0.010109 | 0.010109 | 0.0 | 1.40 Comm | 0.022365 | 0.022365 | 0.022365 | 0.0 | 3.10 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.12 Other | | 0.07093 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 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 : 1022571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022571 -410.38903 -410.38903 138.54071 -346.02373 283.51418 478.13169 -410.38903 0 1022600 -410.39025 -410.39025 -12.97085 -24.233183 35.067681 -49.747048 -410.39025 0 1022700 -410.39029 -410.39029 0.12763421 -3.0331136 0.082724657 3.3332916 -410.39029 0 1022800 -410.39029 -410.39029 -0.00071782266 -0.059585877 -0.022718114 0.080150523 -410.39029 0 1022900 -410.39029 -410.39029 -0.0024868657 -0.0062095983 -0.0045554609 0.0033044622 -410.39029 0 1022931 -410.39029 -410.39029 -0.0013174123 -0.0019445361 -0.0006400209 -0.0013676798 -410.39029 0 Loop time of 0.296419 on 1 procs for 360 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 = -410.389026566 -410.390291971 -410.390291971 Force two-norm initial, final = 0.579078 2.11774e-06 Force max component initial, final = 0.408936 1.66379e-06 Final line search alpha, max atom move = 1 1.66379e-06 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23928 | 0.23928 | 0.23928 | 0.0 | 80.73 Neigh | 0.018735 | 0.018735 | 0.018735 | 0.0 | 6.32 Comm | 0.0098815 | 0.0098815 | 0.0098815 | 0.0 | 3.33 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.11 Other | | 0.02813 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 1022931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022931 -410.33983 -410.33983 160.08916 -302.02047 258.03472 524.25323 -410.33983 0 1023000 -410.34126 -410.34126 -19.50265 7.744686 -27.412726 -38.83991 -410.34126 0 1023100 -410.34127 -410.34127 0.23688171 0.44508986 1.4417518 -1.1761966 -410.34127 0 1023191 -410.34127 -410.34127 -0.030188549 -0.038169305 -0.022567332 -0.029829009 -410.34127 0 Loop time of 0.229206 on 1 procs for 260 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 = -410.339830295 -410.34126983 -410.34126983 Force two-norm initial, final = 0.584598 7.26439e-05 Force max component initial, final = 0.448426 3.26607e-05 Final line search alpha, max atom move = 1 3.26607e-05 Iterations, force evaluations = 260 520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1799 | 0.1799 | 0.1799 | 0.0 | 78.49 Neigh | 0.019671 | 0.019671 | 0.019671 | 0.0 | 8.58 Comm | 0.0080299 | 0.0080299 | 0.0080299 | 0.0 | 3.50 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.02 Modify | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.13 Other | | 0.02127 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 1023191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023191 -410.29247 -410.29247 180.09397 -210.84309 222.93253 528.19246 -410.29247 0 1023200 -410.29359 -410.29359 -159.29737 -184.41467 -300.85528 7.3778284 -410.29359 0 1023300 -410.29382 -410.29382 0.090434548 0.92230247 -5.3303149 4.6793161 -410.29382 0 1023400 -410.29383 -410.29383 0.92732564 1.122776 0.0030053497 1.6561956 -410.29383 0 1023500 -410.29383 -410.29383 0.64823119 0.92941812 1.1158188 -0.10054333 -410.29383 0 1023600 -410.29383 -410.29383 0.053951132 0.036100082 0.05061522 0.075138094 -410.29383 0 1023700 -410.29383 -410.29383 0.00086465204 -0.0003704781 0.0014084083 0.0015560259 -410.29383 0 1023800 -410.29383 -410.29383 1.4288132e-05 -0.00013871608 8.8924257e-05 9.2656216e-05 -410.29383 0 1023900 -410.29383 -410.29383 -1.6360432e-07 -2.8515198e-06 -1.458387e-06 3.8190938e-06 -410.29383 0 1024000 -410.29383 -410.29383 -3.1003307e-08 -1.4766385e-08 -3.5904074e-08 -4.2339462e-08 -410.29383 0 1024016 -410.29383 -410.29383 -2.7030301e-08 -6.9314239e-08 4.0455018e-08 -5.2231681e-08 -410.29383 0 Loop time of 0.615774 on 1 procs for 825 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 = -410.292467554 -410.293831667 -410.293831667 Force two-norm initial, final = 0.544864 8.26118e-11 Force max component initial, final = 0.451847 5.93141e-11 Final line search alpha, max atom move = 1 5.93141e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51781 | 0.51781 | 0.51781 | 0.0 | 84.09 Neigh | 0.01926 | 0.01926 | 0.01926 | 0.0 | 3.13 Comm | 0.019624 | 0.019624 | 0.019624 | 0.0 | 3.19 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.03 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.12 Other | | 0.05817 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 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 : 1024016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024016 -410.25125 -410.25125 194.47287 -90.891659 182.41247 491.89779 -410.25125 0 1024100 -410.25235 -410.25235 -6.0632181 -21.807211 12.092721 -8.4751651 -410.25235 0 1024200 -410.25235 -410.25235 -2.0854085 -5.6827384 -2.0017069 1.4282198 -410.25235 0 1024300 -410.25235 -410.25235 -0.90292334 -0.92159228 0.07746871 -1.8646464 -410.25235 0 1024400 -410.25236 -410.25236 0.069978517 0.37048395 -0.17970561 0.019157212 -410.25236 0 1024500 -410.25236 -410.25236 0.0063466898 -0.028982409 0.033412667 0.014609811 -410.25236 0 1024600 -410.25236 -410.25236 1.1348681e-05 0.00012159612 3.9509979e-05 -0.00012706005 -410.25236 0 1024700 -410.25236 -410.25236 6.3778785e-06 1.2452048e-05 9.3430345e-06 -2.661447e-06 -410.25236 0 1024800 -410.25236 -410.25236 -3.8021411e-08 -4.4616627e-08 -3.0273633e-08 -3.9173972e-08 -410.25236 0 1024838 -410.25236 -410.25236 6.623393e-09 5.0539064e-09 5.3629594e-09 9.4533134e-09 -410.25236 0 Loop time of 0.621138 on 1 procs for 822 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.251252693 -410.252355164 -410.252355164 Force two-norm initial, final = 0.475766 1.51466e-11 Force max component initial, final = 0.420854 8.08754e-12 Final line search alpha, max atom move = 1 8.08754e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52376 | 0.52376 | 0.52376 | 0.0 | 84.32 Neigh | 0.018163 | 0.018163 | 0.018163 | 0.0 | 2.92 Comm | 0.019906 | 0.019906 | 0.019906 | 0.0 | 3.20 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.11 Other | | 0.05849 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15637 ave 15637 max 15637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15637 Ave neighs/atom = 134.802 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 : 1024838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024838 -410.21913 -410.21913 189.80765 16.967863 138.0194 414.4357 -410.21913 0 1024900 -410.21985 -410.21985 5.5244119 3.493441 2.1598102 10.919985 -410.21985 0 1025000 -410.21986 -410.21986 1.079663 3.9211701 0.62413121 -1.3063122 -410.21986 0 1025100 -410.21986 -410.21986 0.85657825 0.69084904 2.5796924 -0.70080672 -410.21986 0 1025200 -410.21986 -410.21986 0.30178219 0.29201452 0.35594605 0.25738599 -410.21986 0 1025300 -410.21986 -410.21986 -0.20977551 -0.3228638 -0.053981498 -0.25248124 -410.21986 0 1025400 -410.21986 -410.21986 -0.094271791 -0.1259274 -0.050717559 -0.10617041 -410.21986 0 1025500 -410.21986 -410.21986 -0.075996847 -0.038644422 -0.11777737 -0.071568749 -410.21986 0 1025600 -410.21986 -410.21986 -0.00011382188 -0.00011435055 -0.00014081058 -8.630452e-05 -410.21986 0 1025700 -410.21986 -410.21986 1.25061e-08 2.6360669e-07 1.8398929e-07 -4.1007768e-07 -410.21986 0 1025727 -410.21986 -410.21986 -2.9545761e-08 -9.3353501e-08 -6.9324054e-08 7.4040273e-08 -410.21986 0 Loop time of 0.6781 on 1 procs for 889 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 = -410.219130304 -410.219863523 -410.219863523 Force two-norm initial, final = 0.389827 1.21712e-10 Force max component initial, final = 0.354631 7.98947e-11 Final line search alpha, max atom move = 1 7.98947e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56807 | 0.56807 | 0.56807 | 0.0 | 83.77 Neigh | 0.022277 | 0.022277 | 0.022277 | 0.0 | 3.29 Comm | 0.022336 | 0.022336 | 0.022336 | 0.0 | 3.29 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.03 Modify | 0.00075865 | 0.00075865 | 0.00075865 | 0.0 | 0.11 Other | | 0.06446 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 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 : 1025727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025727 -410.19792 -410.19792 151.12199 65.96367 88.247195 299.1551 -410.19792 0 1025800 -410.19827 -410.19827 -17.23835 -26.378442 -13.448324 -11.888284 -410.19827 0 1025900 -410.19827 -410.19827 0.21750145 0.18061861 0.27886552 0.19302022 -410.19827 0 1026000 -410.19827 -410.19827 -0.001226677 0.014092277 -0.025235915 0.0074636065 -410.19827 0 1026100 -410.19827 -410.19827 4.3550446e-05 4.1257451e-05 4.5652948e-05 4.374094e-05 -410.19827 0 1026200 -410.19827 -410.19827 -2.702295e-09 2.4569819e-08 -2.7142361e-08 -5.5343437e-09 -410.19827 0 1026209 -410.19827 -410.19827 1.2070722e-09 5.0646938e-09 5.0310336e-10 -1.9465807e-09 -410.19827 0 Loop time of 0.392948 on 1 procs for 482 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.197923775 -410.198273715 -410.198273715 Force two-norm initial, final = 0.282444 1.28e-11 Force max component initial, final = 0.256022 4.33484e-12 Final line search alpha, max atom move = 1 4.33484e-12 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32964 | 0.32964 | 0.32964 | 0.0 | 83.89 Neigh | 0.01061 | 0.01061 | 0.01061 | 0.0 | 2.70 Comm | 0.013214 | 0.013214 | 0.013214 | 0.0 | 3.36 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.03 Modify | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.12 Other | | 0.03892 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1026209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026209 -410.18849 -410.18849 79.507624 47.158872 32.813036 158.55096 -410.18849 0 1026300 -410.18857 -410.18857 -0.47468804 -0.13434509 -1.5452717 0.25555268 -410.18857 0 1026400 -410.18857 -410.18857 -0.015910891 -1.8832936 1.2400671 0.59549385 -410.18857 0 1026500 -410.18857 -410.18857 -0.00051641364 -0.0011026387 0.0031125406 -0.0035591428 -410.18857 0 1026600 -410.18857 -410.18857 3.56925e-05 -0.0007429097 0.0029868583 -0.0021368711 -410.18857 0 1026700 -410.18857 -410.18857 7.58999e-09 4.5957465e-09 9.5617494e-09 8.6124739e-09 -410.18857 0 1026791 -410.18857 -410.18857 -1.4681957e-10 1.5514225e-09 8.5698702e-10 -2.8488682e-09 -410.18857 0 Loop time of 0.459004 on 1 procs for 582 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 = -410.188492832 -410.188571617 -410.188571617 Force two-norm initial, final = 0.147653 4.42968e-12 Force max component initial, final = 0.135706 2.43839e-12 Final line search alpha, max atom move = 1 2.43839e-12 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38898 | 0.38898 | 0.38898 | 0.0 | 84.74 Neigh | 0.0092547 | 0.0092547 | 0.0092547 | 0.0 | 2.02 Comm | 0.014317 | 0.014317 | 0.014317 | 0.0 | 3.12 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.02 Modify | 0.00054526 | 0.00054526 | 0.00054526 | 0.0 | 0.12 Other | | 0.04583 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1026791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026791 -410.19084 -410.19084 -6.3887254 -3.1180791 -23.987761 7.9396641 -410.19084 0 1026800 -410.19086 -410.19086 -20.294972 -16.182102 -29.787099 -14.915713 -410.19086 0 1026900 -410.19087 -410.19087 -0.32185132 -1.1388756 -0.5528737 0.72619535 -410.19087 0 1027000 -410.19087 -410.19087 -0.19226265 -0.98466035 -0.35174274 0.75961512 -410.19087 0 1027100 -410.19087 -410.19087 0.15238663 0.059554695 0.12241727 0.27518794 -410.19087 0 1027200 -410.19087 -410.19087 1.0242685e-06 0.0018833344 0.0015427372 -0.0034229988 -410.19087 0 1027300 -410.19087 -410.19087 -1.5839171e-07 -3.5538414e-06 2.2487442e-06 8.2992202e-07 -410.19087 0 1027400 -410.19087 -410.19087 3.5611357e-08 -4.9884012e-08 3.595514e-08 1.2076294e-07 -410.19087 0 1027454 -410.19087 -410.19087 -2.1343323e-08 -1.0097965e-08 -4.5872742e-08 -8.0592629e-09 -410.19087 0 Loop time of 0.494343 on 1 procs for 663 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 = -410.19084372 -410.190866506 -410.190866506 Force two-norm initial, final = 0.0317726 4.53434e-11 Force max component initial, final = 0.0205327 3.92658e-11 Final line search alpha, max atom move = 1 3.92658e-11 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42767 | 0.42767 | 0.42767 | 0.0 | 86.51 Neigh | 0.0023222 | 0.0023222 | 0.0023222 | 0.0 | 0.47 Comm | 0.014922 | 0.014922 | 0.014922 | 0.0 | 3.02 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.04 Modify | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.11 Other | | 0.04868 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1027454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027454 -410.20434 -410.20434 -82.084862 -30.680328 -76.041381 -139.53288 -410.20434 0 1027500 -410.20454 -410.20454 -2.2005018 -2.3725561 -2.4205934 -1.8083558 -410.20454 0 1027600 -410.20454 -410.20454 -0.05057819 -0.058542158 -0.038195673 -0.054996739 -410.20454 0 1027700 -410.20454 -410.20454 -0.0003188985 -0.00011575559 -0.00023476685 -0.00060617304 -410.20454 0 1027800 -410.20454 -410.20454 -4.2936625e-07 2.0334913e-06 4.4711371e-06 -7.7927272e-06 -410.20454 0 1027900 -410.20454 -410.20454 -1.9104034e-08 -2.3481788e-07 1.5251341e-07 2.4992364e-08 -410.20454 0 1027961 -410.20454 -410.20454 -9.3726645e-10 -2.3979971e-10 -1.1118716e-09 -1.460128e-09 -410.20454 0 Loop time of 0.3907 on 1 procs for 507 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 = -410.204342904 -410.20453809 -410.20453809 Force two-norm initial, final = 0.151995 4.26361e-12 Force max component initial, final = 0.119435 1.34453e-12 Final line search alpha, max atom move = 1 1.34453e-12 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33271 | 0.33271 | 0.33271 | 0.0 | 85.16 Neigh | 0.0072072 | 0.0072072 | 0.0072072 | 0.0 | 1.84 Comm | 0.012314 | 0.012314 | 0.012314 | 0.0 | 3.15 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.11 Other | | 0.03793 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 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 : 1027961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027961 -410.22791 -410.22791 -131.19955 1.0565835 -120.80806 -273.84718 -410.22791 0 1028000 -410.22842 -410.22842 23.164131 41.411625 21.406301 6.6744657 -410.22842 0 1028100 -410.22844 -410.22844 1.4850277 4.6717175 2.2938019 -2.5104362 -410.22844 0 1028200 -410.22844 -410.22844 0.5484252 1.1104454 0.92181594 -0.38698574 -410.22844 0 1028300 -410.22844 -410.22844 0.33662222 0.92326296 0.17105709 -0.084453395 -410.22844 0 1028400 -410.22844 -410.22844 -0.0058557481 0.016510609 -0.039904736 0.0058268831 -410.22844 0 1028500 -410.22844 -410.22844 0.0083855093 0.007552879 0.011258154 0.0063454951 -410.22844 0 1028600 -410.22844 -410.22844 0.00080878154 0.00022553797 0.00065977728 0.0015410294 -410.22844 0 1028700 -410.22844 -410.22844 0.0001209355 0.00011509194 7.3976515e-05 0.00017373804 -410.22844 0 1028799 -410.22844 -410.22844 -1.2653097e-09 -1.3751591e-08 3.1252952e-10 9.6431321e-09 -410.22844 0 Loop time of 0.612659 on 1 procs for 838 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 = -410.227910353 -410.22843682 -410.22843682 Force two-norm initial, final = 0.274052 2.00293e-11 Force max component initial, final = 0.234387 1.17686e-11 Final line search alpha, max atom move = 1 1.17686e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.515 | 0.515 | 0.515 | 0.0 | 84.06 Neigh | 0.015051 | 0.015051 | 0.015051 | 0.0 | 2.46 Comm | 0.019532 | 0.019532 | 0.019532 | 0.0 | 3.19 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.03 Modify | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 0.12 Other | | 0.06219 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1028799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028799 -410.26012 -410.26012 -156.24003 81.326286 -160.6577 -389.38867 -410.26012 0 1028800 -410.26015 -410.26015 121.59597 219.93994 102.50884 42.339134 -410.26015 0 1028900 -410.26104 -410.26104 0.72417432 0.58798546 0.97804493 0.60649257 -410.26104 0 1029000 -410.26104 -410.26104 0.34716431 1.3832355 0.14495472 -0.4866973 -410.26104 0 1029100 -410.26104 -410.26104 0.079742014 0.082600839 -0.014971967 0.17159717 -410.26104 0 1029200 -410.26104 -410.26104 -0.010695691 -0.010657703 -0.0097883002 -0.011641069 -410.26104 0 1029300 -410.26104 -410.26104 -1.6624498e-07 -1.5178831e-07 -2.3306453e-07 -1.1388209e-07 -410.26104 0 1029315 -410.26104 -410.26104 -7.4858221e-09 2.8947948e-09 -1.5116753e-08 -1.0235509e-08 -410.26104 0 Loop time of 0.393848 on 1 procs for 516 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 = -410.260115251 -410.261043878 -410.261043878 Force two-norm initial, final = 0.387525 2.70471e-11 Force max component initial, final = 0.333244 1.29359e-11 Final line search alpha, max atom move = 1 1.29359e-11 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32785 | 0.32785 | 0.32785 | 0.0 | 83.24 Neigh | 0.013013 | 0.013013 | 0.013013 | 0.0 | 3.30 Comm | 0.012655 | 0.012655 | 0.012655 | 0.0 | 3.21 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.03 Modify | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.12 Other | | 0.03976 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 1029315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029315 -410.29896 -410.29896 -169.61373 168.55886 -198.65562 -478.74442 -410.29896 0 1029400 -410.30026 -410.30026 -15.948555 -17.223638 -30.117909 -0.50411718 -410.30026 0 1029500 -410.30027 -410.30027 -0.11258403 -0.088642194 -0.017354465 -0.23175544 -410.30027 0 1029600 -410.30027 -410.30027 0.0054476857 0.051884193 0.069685714 -0.10522685 -410.30027 0 1029700 -410.30027 -410.30027 0.05525866 0.081224393 0.048988173 0.035563414 -410.30027 0 1029781 -410.30027 -410.30027 -1.3055213e-05 -0.00041053036 0.00052202389 -0.00015065916 -410.30027 0 Loop time of 0.359326 on 1 procs for 466 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 = -410.298959399 -410.300269472 -410.300269472 Force two-norm initial, final = 0.487529 6.37818e-07 Force max component initial, final = 0.409661 4.46662e-07 Final line search alpha, max atom move = 1 4.46662e-07 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29582 | 0.29582 | 0.29582 | 0.0 | 82.33 Neigh | 0.016456 | 0.016456 | 0.016456 | 0.0 | 4.58 Comm | 0.011446 | 0.011446 | 0.011446 | 0.0 | 3.19 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.11 Other | | 0.03513 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1029781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029781 -410.34136 -410.34136 -173.44735 237.84629 -233.87329 -524.31504 -410.34136 0 1029800 -410.3427 -410.3427 -85.279577 -24.566773 -168.86177 -62.410192 -410.3427 0 1029900 -410.34288 -410.34288 0.27750812 0.30444652 0.50449413 0.023583704 -410.34288 0 1030000 -410.34288 -410.34288 -0.30200412 -1.0022754 -0.18097937 0.27724236 -410.34288 0 1030100 -410.34288 -410.34288 -0.25604537 0.23151368 -0.36553967 -0.63411011 -410.34288 0 1030187 -410.34288 -410.34288 0.093150814 0.075967242 0.14195607 0.061529135 -410.34288 0 Loop time of 0.311149 on 1 procs for 406 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 = -410.341356268 -410.342880119 -410.342880119 Force two-norm initial, final = 0.552089 0.000156363 Force max component initial, final = 0.448589 0.000121448 Final line search alpha, max atom move = 1 0.000121448 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25407 | 0.25407 | 0.25407 | 0.0 | 81.66 Neigh | 0.016072 | 0.016072 | 0.016072 | 0.0 | 5.17 Comm | 0.010614 | 0.010614 | 0.010614 | 0.0 | 3.41 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.11 Other | | 0.02998 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 1030187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030187 -410.38258 -410.38258 -160.19998 283.34669 -261.97369 -501.97295 -410.38258 0 1030200 -410.38373 -410.38373 -4.7482705 -46.545852 -13.518207 45.819246 -410.38373 0 1030300 -410.38398 -410.38398 -0.87198469 3.1607149 -6.827806 1.051137 -410.38398 0 1030400 -410.38398 -410.38398 0.040123703 2.1170461 0.53150009 -2.5281751 -410.38398 0 1030500 -410.38398 -410.38398 -0.26659193 -0.38550365 -0.45391964 0.039647487 -410.38398 0 1030600 -410.38398 -410.38398 -0.0012985374 -0.021325397 -0.0070429011 0.024472686 -410.38398 0 1030700 -410.38398 -410.38398 -1.0976198e-05 -7.8982373e-06 -7.9998062e-06 -1.7030549e-05 -410.38398 0 1030800 -410.38398 -410.38398 1.714602e-06 2.4855982e-06 1.8470778e-06 8.1112987e-07 -410.38398 0 1030888 -410.38398 -410.38398 9.8488294e-09 -1.3026578e-08 1.6098387e-08 2.6474679e-08 -410.38398 0 Loop time of 0.569093 on 1 procs for 701 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.382577229 -410.383976945 -410.383976945 Force two-norm initial, final = 0.559329 2.97223e-11 Force max component initial, final = 0.429407 2.26504e-11 Final line search alpha, max atom move = 1 2.26504e-11 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47023 | 0.47023 | 0.47023 | 0.0 | 82.63 Neigh | 0.022339 | 0.022339 | 0.022339 | 0.0 | 3.93 Comm | 0.018711 | 0.018711 | 0.018711 | 0.0 | 3.29 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00067949 | 0.00067949 | 0.00067949 | 0.0 | 0.12 Other | | 0.05699 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1030888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030888 -410.41607 -410.41607 -119.40865 310.19314 -277.65926 -390.75983 -410.41607 0 1030900 -410.4168 -410.4168 -19.344952 -0.75250106 -42.20995 -15.072404 -410.4168 0 1031000 -410.41696 -410.41696 2.4888253 -1.134489 1.3113805 7.2895844 -410.41696 0 1031100 -410.41696 -410.41696 2.8651006 5.2727221 3.7654434 -0.44286374 -410.41696 0 1031200 -410.41696 -410.41696 1.5985365 3.6503996 -0.39971818 1.544928 -410.41696 0 1031300 -410.41696 -410.41696 0.84167595 0.5689128 0.82298574 1.1331293 -410.41696 0 1031400 -410.41696 -410.41696 0.45647935 0.05141846 0.73730533 0.58071425 -410.41696 0 1031500 -410.41696 -410.41696 0.096699609 -0.17033464 0.47856977 -0.018136298 -410.41696 0 1031600 -410.41696 -410.41696 0.063714919 0.044151329 0.074954192 0.072039235 -410.41696 0 1031700 -410.41696 -410.41696 -4.4361965e-05 0.00017444435 -0.00021747279 -9.0057454e-05 -410.41696 0 1031800 -410.41696 -410.41696 -2.6040819e-06 -1.9470898e-06 -1.8829593e-06 -3.9821968e-06 -410.41696 0 1031900 -410.41696 -410.41696 -1.9333212e-08 -9.1274484e-08 -3.9574471e-08 7.284932e-08 -410.41696 0 1031948 -410.41696 -410.41696 -2.0815211e-09 -2.6457355e-08 5.8248125e-09 1.4387979e-08 -410.41696 0 Loop time of 0.830676 on 1 procs for 1060 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 = -410.41606648 -410.416962793 -410.416962793 Force two-norm initial, final = 0.500489 2.64934e-11 Force max component initial, final = 0.334223 2.262e-11 Final line search alpha, max atom move = 1 2.262e-11 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70318 | 0.70318 | 0.70318 | 0.0 | 84.65 Neigh | 0.016911 | 0.016911 | 0.016911 | 0.0 | 2.04 Comm | 0.026087 | 0.026087 | 0.026087 | 0.0 | 3.14 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.02 Modify | 0.00098753 | 0.00098753 | 0.00098753 | 0.0 | 0.12 Other | | 0.08331 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 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 : 1031948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031948 -410.43417 -410.43417 -48.178569 316.59359 -275.41671 -185.71258 -410.43417 0 1032000 -410.43444 -410.43444 -2.7092576 0.83682881 -19.581779 10.617178 -410.43444 0 1032100 -410.43446 -410.43446 1.1378249 1.7774541 0.72409982 0.91192076 -410.43446 0 1032200 -410.43446 -410.43446 0.77429951 -0.47982743 1.7724657 1.0302602 -410.43446 0 1032300 -410.43446 -410.43446 0.13016751 -0.065518726 0.76646821 -0.31044696 -410.43446 0 1032400 -410.43446 -410.43446 0.048787243 -0.096320056 0.08983778 0.152844 -410.43446 0 1032500 -410.43446 -410.43446 0.0050908836 -0.021202965 0.018426608 0.018049009 -410.43446 0 1032600 -410.43446 -410.43446 0.00096132639 -0.0010328099 0.0014534035 0.0024633855 -410.43446 0 1032700 -410.43446 -410.43446 1.1659392e-06 -9.0245192e-06 7.2746196e-06 5.2477173e-06 -410.43446 0 1032800 -410.43446 -410.43446 1.1474183e-08 2.0467724e-08 -1.4584531e-09 1.5413279e-08 -410.43446 0 1032829 -410.43446 -410.43446 -5.1910233e-09 -1.5118524e-08 7.2451153e-09 -7.6996613e-09 -410.43446 0 Loop time of 0.731899 on 1 procs for 881 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 = -410.434168298 -410.434456996 -410.434456996 Force two-norm initial, final = 0.3966 1.71729e-11 Force max component initial, final = 0.270758 1.29254e-11 Final line search alpha, max atom move = 1 1.29254e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59815 | 0.59815 | 0.59815 | 0.0 | 81.73 Neigh | 0.031206 | 0.031206 | 0.031206 | 0.0 | 4.26 Comm | 0.024629 | 0.024629 | 0.024629 | 0.0 | 3.37 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.00084281 | 0.00084281 | 0.00084281 | 0.0 | 0.12 Other | | 0.0769 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 1032829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032829 -410.42997 -410.42997 47.201232 297.60762 -251.97223 95.968308 -410.42997 0 1032900 -410.43009 -410.43009 -2.645991 -4.3339717 -2.5443671 -1.0596343 -410.43009 0 1033000 -410.4301 -410.4301 -1.5167975 0.96432821 -1.4049833 -4.1097375 -410.4301 0 1033100 -410.4301 -410.4301 -0.0012059574 -0.016204785 0.029008267 -0.016421354 -410.4301 0 1033200 -410.4301 -410.4301 0.02803833 0.02955517 0.0293468 0.025213019 -410.4301 0 1033285 -410.4301 -410.4301 -1.4530564e-05 -0.00013017771 -4.0360959e-05 0.00012694698 -410.4301 0 Loop time of 0.354748 on 1 procs for 456 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 = -410.429965759 -410.430097718 -410.430097718 Force two-norm initial, final = 0.345079 1.60287e-07 Force max component initial, final = 0.254509 1.11305e-07 Final line search alpha, max atom move = 1 1.11305e-07 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30185 | 0.30185 | 0.30185 | 0.0 | 85.09 Neigh | 0.0048985 | 0.0048985 | 0.0048985 | 0.0 | 1.38 Comm | 0.011701 | 0.011701 | 0.011701 | 0.0 | 3.30 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.03 Modify | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.13 Other | | 0.03575 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 1033285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033285 -410.39967 -410.39967 152.88628 251.86318 -208.35329 415.14895 -410.39967 0 1033300 -410.40044 -410.40044 -18.31774 -35.967137 -9.8549372 -9.1311449 -410.40044 0 1033400 -410.40058 -410.40058 1.3482514 2.9899379 1.865649 -0.81083274 -410.40058 0 1033500 -410.40058 -410.40058 0.099127526 0.63325821 0.58627694 -0.92215257 -410.40058 0 1033600 -410.40058 -410.40058 0.60642232 0.27687091 0.94906437 0.59333169 -410.40058 0 1033700 -410.40058 -410.40058 -0.074919259 -0.077023955 -0.063742736 -0.083991086 -410.40058 0 1033800 -410.40058 -410.40058 -0.00016796953 -0.00015261744 -0.00019160096 -0.0001596902 -410.40058 0 1033900 -410.40058 -410.40058 -2.8563282e-07 3.8384495e-06 -2.3605151e-06 -2.3348329e-06 -410.40058 0 1034000 -410.40058 -410.40058 5.4360171e-08 1.3545607e-07 -6.1821406e-08 8.9445844e-08 -410.40058 0 1034015 -410.40058 -410.40058 -7.2473652e-08 -9.374523e-08 -4.2143759e-08 -8.1531966e-08 -410.40058 0 Loop time of 0.563994 on 1 procs for 730 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.39967298 -410.400579535 -410.400579535 Force two-norm initial, final = 0.466624 1.12322e-10 Force max component initial, final = 0.355042 8.01726e-11 Final line search alpha, max atom move = 1 8.01726e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46893 | 0.46893 | 0.46893 | 0.0 | 83.14 Neigh | 0.018027 | 0.018027 | 0.018027 | 0.0 | 3.20 Comm | 0.018539 | 0.018539 | 0.018539 | 0.0 | 3.29 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.03 Modify | 0.001199 | 0.001199 | 0.001199 | 0.0 | 0.21 Other | | 0.05715 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 1034015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034015 -410.34419 -410.34419 249.18634 181.72135 -152.60733 718.44499 -410.34419 0 1034100 -410.34673 -410.34673 -5.6694746 -1.4537328 4.6021808 -20.156872 -410.34673 0 1034200 -410.34675 -410.34675 2.0763707 1.1619243 1.9602747 3.1069129 -410.34675 0 1034300 -410.34675 -410.34675 0.047668415 0.089438534 0.096416815 -0.042850104 -410.34675 0 1034400 -410.34675 -410.34675 -0.089684544 -0.32811903 0.055041025 0.0040243734 -410.34675 0 1034500 -410.34675 -410.34675 -1.0032882e-05 -0.0014503203 0.0010012651 0.0004189566 -410.34675 0 1034600 -410.34675 -410.34675 1.5969187e-07 8.1660037e-07 7.8223574e-07 -1.1197605e-06 -410.34675 0 1034700 -410.34675 -410.34675 -4.8993392e-08 -1.9671074e-07 -1.8344353e-07 2.331741e-07 -410.34675 0 1034715 -410.34675 -410.34675 -8.7071665e-08 -8.7451839e-08 -6.1032031e-08 -1.1273113e-07 -410.34675 0 Loop time of 0.537167 on 1 procs for 700 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 = -410.344188236 -410.346747065 -410.346747065 Force two-norm initial, final = 0.678559 1.33395e-10 Force max component initial, final = 0.6145 9.64067e-11 Final line search alpha, max atom move = 1 9.64067e-11 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44173 | 0.44173 | 0.44173 | 0.0 | 82.23 Neigh | 0.023972 | 0.023972 | 0.023972 | 0.0 | 4.46 Comm | 0.017606 | 0.017606 | 0.017606 | 0.0 | 3.28 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.02 Modify | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 0.11 Other | | 0.05314 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 1034715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034715 -410.26852 -410.26852 320.5039 96.500628 -94.890198 959.90127 -410.26852 0 1034800 -410.27296 -410.27296 -8.0550189 -10.621293 -9.891074 -3.6526902 -410.27296 0 1034900 -410.273 -410.273 2.3491568 3.5870841 2.8910559 0.56933041 -410.273 0 1035000 -410.273 -410.273 0.67776216 0.57653576 1.4552766 0.0014741071 -410.273 0 1035100 -410.273 -410.273 0.03812499 0.96595295 -1.7217812 0.87020327 -410.273 0 1035200 -410.273 -410.273 0.00099731747 0.050847238 -0.032299703 -0.015555583 -410.273 0 1035300 -410.273 -410.273 -0.00026388987 -0.00030373078 8.9738044e-05 -0.00057767686 -410.273 0 1035400 -410.273 -410.273 -1.7908908e-08 1.6823894e-07 1.7367039e-07 -3.9563605e-07 -410.273 0 1035500 -410.273 -410.273 5.2442463e-09 2.4682022e-08 -1.2724056e-08 3.7747725e-09 -410.273 0 1035514 -410.273 -410.273 3.0892263e-09 1.5917527e-09 6.556593e-09 1.1193332e-09 -410.273 0 Loop time of 0.624929 on 1 procs for 799 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 = -410.26852054 -410.272996468 -410.272996468 Force two-norm initial, final = 0.874542 7.50204e-12 Force max component initial, final = 0.821184 5.61096e-12 Final line search alpha, max atom move = 1 5.61096e-12 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51185 | 0.51185 | 0.51185 | 0.0 | 81.91 Neigh | 0.029695 | 0.029695 | 0.029695 | 0.0 | 4.75 Comm | 0.021064 | 0.021064 | 0.021064 | 0.0 | 3.37 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.03 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.11 Other | | 0.06142 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 73 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1035514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035514 -410.17963 -410.17963 361.95157 9.7612032 -44.64412 1120.7376 -410.17963 0 1035600 -410.18558 -410.18558 5.5561848 7.7068083 8.9004797 0.061266288 -410.18558 0 1035700 -410.18562 -410.18562 -3.6660308 -8.6124978 3.6852045 -6.0707992 -410.18562 0 1035800 -410.18562 -410.18562 -0.73946862 0.35217816 -1.8306614 -0.73992263 -410.18562 0 1035900 -410.18562 -410.18562 -0.013331101 -0.33324938 0.13792996 0.15532612 -410.18562 0 1036000 -410.18562 -410.18562 -0.39480269 -0.5221801 -0.29852867 -0.36369929 -410.18562 0 1036100 -410.18562 -410.18562 -0.028888879 0.0010243639 -0.089349922 0.0016589205 -410.18562 0 1036200 -410.18562 -410.18562 -0.01130743 -0.021374188 -0.0052343052 -0.007313796 -410.18562 0 1036300 -410.18562 -410.18562 -1.6575334e-08 -1.3965507e-07 1.5301236e-08 7.4627834e-08 -410.18562 0 1036320 -410.18562 -410.18562 -7.2227902e-06 -6.5309553e-06 -8.7136202e-06 -6.423795e-06 -410.18562 0 Loop time of 0.609144 on 1 procs for 806 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.17962633 -410.185620387 -410.185620387 Force two-norm initial, final = 1.01438 1.09304e-08 Force max component initial, final = 0.959015 7.45852e-09 Final line search alpha, max atom move = 1 7.45852e-09 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49574 | 0.49574 | 0.49574 | 0.0 | 81.38 Neigh | 0.033917 | 0.033917 | 0.033917 | 0.0 | 5.57 Comm | 0.020469 | 0.020469 | 0.020469 | 0.0 | 3.36 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 0.11 Other | | 0.05818 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 1036320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036320 -410.08448 -410.08448 377.82201 -66.360704 -9.9404068 1209.7671 -410.08448 0 1036400 -410.09123 -410.09123 -1.6851073 3.3947687 7.4117337 -15.861824 -410.09123 0 1036500 -410.09129 -410.09129 1.0658076 1.6391112 2.9861725 -1.4278609 -410.09129 0 1036600 -410.09129 -410.09129 0.18877201 0.083332183 0.25604326 0.2269406 -410.09129 0 1036700 -410.09129 -410.09129 0.20164447 0.18942319 -0.58388471 0.99939492 -410.09129 0 1036800 -410.09129 -410.09129 0.00068797626 0.0074493059 -0.0034387478 -0.0019466294 -410.09129 0 1036874 -410.09129 -410.09129 -0.0058306606 -0.0041109811 -0.0054666462 -0.0079143544 -410.09129 0 Loop time of 0.44632 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 = -410.084484815 -410.091293909 -410.091293909 Force two-norm initial, final = 1.09578 8.98946e-06 Force max component initial, final = 1.03549 6.77283e-06 Final line search alpha, max atom move = 1 6.77283e-06 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35609 | 0.35609 | 0.35609 | 0.0 | 79.78 Neigh | 0.032509 | 0.032509 | 0.032509 | 0.0 | 7.28 Comm | 0.015052 | 0.015052 | 0.015052 | 0.0 | 3.37 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.11 Other | | 0.0421 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 1036874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036874 -409.98923 -409.98923 374.64677 -124.50708 5.6217567 1242.8256 -409.98923 0 1036900 -409.99573 -409.99573 28.88242 39.767929 47.744335 -0.86500445 -409.99573 0 1037000 -409.99614 -409.99614 17.266229 10.396757 21.966538 19.435392 -409.99614 0 1037100 -409.99615 -409.99615 -1.1007602 0.21993386 -1.8472017 -1.6750129 -409.99615 0 1037200 -409.99615 -409.99615 -0.077265455 1.0895239 0.21182391 -1.5331442 -409.99615 0 1037300 -409.99615 -409.99615 0.082209119 -0.22004161 1.3380735 -0.87140454 -409.99615 0 1037400 -409.99615 -409.99615 0.0018283062 0.01784256 0.01396135 -0.026318992 -409.99615 0 1037500 -409.99615 -409.99615 0.0048000848 0.0080217541 0.0024433492 0.0039351511 -409.99615 0 1037600 -409.99615 -409.99615 4.6909501e-05 -3.0186508e-05 0.00011870387 5.2211139e-05 -409.99615 0 1037700 -409.99615 -409.99615 5.5852631e-08 1.629179e-07 -2.2789291e-07 2.3253289e-07 -409.99615 0 1037727 -409.99615 -409.99615 9.5231596e-10 -1.0595007e-09 -3.9773856e-10 4.3141871e-09 -409.99615 0 Loop time of 0.690071 on 1 procs for 853 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.989225656 -409.996149385 -409.996149385 Force two-norm initial, final = 1.12742 8.22241e-12 Force max component initial, final = 1.0641 3.69305e-12 Final line search alpha, max atom move = 1 3.69305e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56149 | 0.56149 | 0.56149 | 0.0 | 81.37 Neigh | 0.037427 | 0.037427 | 0.037427 | 0.0 | 5.42 Comm | 0.023089 | 0.023089 | 0.023089 | 0.0 | 3.35 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00076318 | 0.00076318 | 0.00076318 | 0.0 | 0.11 Other | | 0.06714 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 Neighbor list builds = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037727 -409.89883 -409.89883 358.53356 -157.73806 8.9701758 1224.3686 -409.89883 0 1037800 -409.90518 -409.90518 -41.852902 47.91657 -124.06013 -49.415143 -409.90518 0 1037900 -409.90528 -409.90528 1.3972118 1.423034 2.0060352 0.76256616 -409.90528 0 1038000 -409.90528 -409.90528 0.26412265 0.5023752 0.54792714 -0.25793438 -409.90528 0 1038100 -409.90528 -409.90528 0.058960133 0.096569557 -0.19538423 0.27569507 -409.90528 0 1038200 -409.90528 -409.90528 -0.028930351 0.0029987745 -0.035482731 -0.054307098 -409.90528 0 1038211 -409.90528 -409.90528 0.010565608 -0.021295305 0.028588183 0.024403944 -409.90528 0 Loop time of 0.395847 on 1 procs for 484 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 = -409.898827054 -409.905277292 -409.905277292 Force two-norm initial, final = 1.11118 3.84589e-05 Force max component initial, final = 1.04861 2.4491e-05 Final line search alpha, max atom move = 1 2.4491e-05 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3161 | 0.3161 | 0.3161 | 0.0 | 79.85 Neigh | 0.028338 | 0.028338 | 0.028338 | 0.0 | 7.16 Comm | 0.013494 | 0.013494 | 0.013494 | 0.0 | 3.41 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.11 Other | | 0.03738 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 69 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1038211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038211 -409.92891 -409.92891 -109.92642 -41.360487 67.033354 -355.45214 -409.92891 0 1038300 -409.9294 -409.9294 -0.51793616 -1.5327779 3.7190933 -3.740124 -409.9294 0 1038400 -409.9294 -409.9294 2.5604025 3.00067 2.1282047 2.5523328 -409.9294 0 1038500 -409.9294 -409.9294 -0.59694999 -0.13747043 -0.16170455 -1.491675 -409.9294 0 1038600 -409.9294 -409.9294 0.03343987 0.32993272 -0.23337386 0.0037607458 -409.9294 0 1038602 -409.9294 -409.9294 0.035015615 0.022685659 0.053457968 0.028903217 -409.9294 0 Loop time of 0.290623 on 1 procs for 391 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 = -409.92891344 -409.929399973 -409.929399973 Force two-norm initial, final = 0.322997 9.77873e-05 Force max component initial, final = 0.30452 4.57909e-05 Final line search alpha, max atom move = 1 4.57909e-05 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24247 | 0.24247 | 0.24247 | 0.0 | 83.43 Neigh | 0.01074 | 0.01074 | 0.01074 | 0.0 | 3.70 Comm | 0.0095441 | 0.0095441 | 0.0095441 | 0.0 | 3.28 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.02 Modify | 0.00033069 | 0.00033069 | 0.00033069 | 0.0 | 0.11 Other | | 0.02746 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 1038602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038602 -409.84178 -409.84178 322.70126 -174.96049 14.563176 1128.5011 -409.84178 0 1038700 -409.84709 -409.84709 -11.251645 -1.3827717 -35.718637 3.3464727 -409.84709 0 1038800 -409.84712 -409.84712 2.523319 5.9891145 -2.7292829 4.3101255 -409.84712 0 1038900 -409.84712 -409.84712 -0.96705551 -0.62797089 -3.8231867 1.5499911 -409.84712 0 1039000 -409.84712 -409.84712 0.0029861335 0.01896758 0.029635585 -0.039644764 -409.84712 0 1039100 -409.84712 -409.84712 -2.2091734e-06 0.00031842764 -0.00010260587 -0.00022244929 -409.84712 0 1039200 -409.84712 -409.84712 2.8690874e-08 1.5741481e-06 -1.1311195e-06 -3.5695602e-07 -409.84712 0 1039257 -409.84712 -409.84712 -3.7916292e-09 -7.185352e-09 5.3032763e-11 -4.2425684e-09 -409.84712 0 Loop time of 0.539854 on 1 procs for 655 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.841775719 -409.8471221 -409.8471221 Force two-norm initial, final = 1.0258 1.27827e-11 Force max component initial, final = 0.966707 6.15813e-12 Final line search alpha, max atom move = 1 6.15813e-12 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43338 | 0.43338 | 0.43338 | 0.0 | 80.28 Neigh | 0.035447 | 0.035447 | 0.035447 | 0.0 | 6.57 Comm | 0.018399 | 0.018399 | 0.018399 | 0.0 | 3.41 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.11 Other | | 0.05193 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 83 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1039257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039257 -409.77094 -409.77094 301.78872 -144.83524 21.464816 1028.7366 -409.77094 0 1039300 -409.77514 -409.77514 37.941877 5.825964 61.603157 46.39651 -409.77514 0 1039400 -409.77527 -409.77527 3.4503062 5.6863433 4.7293712 -0.064795906 -409.77527 0 1039500 -409.77527 -409.77527 3.3615581 5.2201962 1.7737652 3.0907127 -409.77527 0 1039600 -409.77528 -409.77528 3.3534663 0.72155375 6.0381299 3.3007151 -409.77528 0 1039700 -409.77528 -409.77528 -0.55182441 -0.20928081 -0.87290081 -0.57329163 -409.77528 0 1039800 -409.77528 -409.77528 -0.068120227 -0.059545165 -0.1010295 -0.043786013 -409.77528 0 1039900 -409.77528 -409.77528 -0.0016076885 -0.005902952 -0.00064214101 0.0017220273 -409.77528 0 1040000 -409.77528 -409.77528 -2.3164536e-06 -1.7426699e-05 2.7096185e-05 -1.6618847e-05 -409.77528 0 1040100 -409.77528 -409.77528 -6.3785447e-09 -5.915495e-09 -8.8312493e-09 -4.3888899e-09 -409.77528 0 1040200 -409.77528 -409.77528 -1.6478313e-09 3.7187205e-10 -2.018346e-09 -3.29702e-09 -409.77528 0 1040221 -409.77528 -409.77528 7.589768e-09 6.3378528e-09 5.2194477e-09 1.1212003e-08 -409.77528 0 Loop time of 0.761512 on 1 procs for 964 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 = -409.770944194 -409.775276469 -409.775276469 Force two-norm initial, final = 0.931707 1.22166e-11 Force max component initial, final = 0.881497 9.60604e-12 Final line search alpha, max atom move = 1 9.60604e-12 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6318 | 0.6318 | 0.6318 | 0.0 | 82.97 Neigh | 0.027288 | 0.027288 | 0.027288 | 0.0 | 3.58 Comm | 0.025802 | 0.025802 | 0.025802 | 0.0 | 3.39 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.03 Modify | 0.00085521 | 0.00085521 | 0.00085521 | 0.0 | 0.11 Other | | 0.07557 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 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 : 1040221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040221 -409.71221 -409.71221 263.56028 -113.49498 18.529979 885.64585 -409.71221 0 1040300 -409.71536 -409.71536 1.3159534 -8.8359225 -9.764911 22.548694 -409.71536 0 1040400 -409.71537 -409.71537 -0.85509506 -1.0278744 -1.9037348 0.366324 -409.71537 0 1040500 -409.71537 -409.71537 -4.6568503 -2.3259004 -4.9632947 -6.6813558 -409.71537 0 1040600 -409.71537 -409.71537 0.023077201 0.21776937 -0.047411587 -0.10112617 -409.71537 0 1040700 -409.71537 -409.71537 0.00020459515 -0.00036778838 -0.00044559181 0.0014271656 -409.71537 0 1040789 -409.71537 -409.71537 -4.5028172e-05 -0.00014344769 2.172072e-05 -1.3357545e-05 -409.71537 0 Loop time of 0.467297 on 1 procs for 568 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.712206559 -409.715373544 -409.715373544 Force two-norm initial, final = 0.799985 1.36487e-07 Force max component initial, final = 0.759095 1.22994e-07 Final line search alpha, max atom move = 1 1.22994e-07 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37547 | 0.37547 | 0.37547 | 0.0 | 80.35 Neigh | 0.03076 | 0.03076 | 0.03076 | 0.0 | 6.58 Comm | 0.01581 | 0.01581 | 0.01581 | 0.0 | 3.38 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.02 Modify | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.11 Other | | 0.04467 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 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 : 1040789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040789 -409.66533 -409.66533 212.38583 -85.965207 6.2878435 716.83485 -409.66533 0 1040800 -409.66703 -409.66703 32.596907 6.2542213 34.725236 56.811262 -409.66703 0 1040900 -409.66739 -409.66739 -0.45635383 -2.3161814 0.7071711 0.2399488 -409.66739 0 1041000 -409.66739 -409.66739 1.6281765 2.1769079 0.85436977 1.8532519 -409.66739 0 1041100 -409.66739 -409.66739 0.069944555 -0.13829904 0.19245158 0.15568113 -409.66739 0 1041200 -409.66739 -409.66739 -0.41686317 -0.42514349 -0.31322307 -0.51222294 -409.66739 0 1041300 -409.66739 -409.66739 0.0003688344 0.00010109637 0.00046888687 0.00053651997 -409.66739 0 1041400 -409.66739 -409.66739 1.6635039e-07 5.9834061e-09 -2.0567923e-06 2.5498601e-06 -409.66739 0 1041500 -409.66739 -409.66739 5.6959372e-08 6.9539151e-08 4.7338308e-08 5.4000658e-08 -409.66739 0 1041600 -409.66739 -409.66739 1.6529136e-08 4.1278002e-08 -8.6635708e-09 1.6972978e-08 -409.66739 0 1041622 -409.66739 -409.66739 -3.9380218e-09 -1.1590051e-08 2.6596537e-08 -2.6820551e-08 -409.66739 0 Loop time of 0.629052 on 1 procs for 833 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 = -409.665329439 -409.667393446 -409.667393446 Force two-norm initial, final = 0.646415 4.1143e-11 Force max component initial, final = 0.614556 2.29919e-11 Final line search alpha, max atom move = 1 2.29919e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53049 | 0.53049 | 0.53049 | 0.0 | 84.33 Neigh | 0.016624 | 0.016624 | 0.016624 | 0.0 | 2.64 Comm | 0.019851 | 0.019851 | 0.019851 | 0.0 | 3.16 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.03 Modify | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.12 Other | | 0.06117 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 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 : 1041622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041622 -409.62973 -409.62973 161.45261 -52.149141 -4.4287393 540.93572 -409.62973 0 1041700 -409.63089 -409.63089 15.695693 12.101443 34.343956 0.64167821 -409.63089 0 1041800 -409.6309 -409.6309 0.9431482 1.4131397 -0.10197501 1.51828 -409.6309 0 1041900 -409.6309 -409.6309 0.0062216994 -0.01133532 0.031128079 -0.0011276606 -409.6309 0 1042000 -409.6309 -409.6309 8.649239e-05 0.00010522455 0.00011381837 4.043425e-05 -409.6309 0 1042100 -409.6309 -409.6309 9.0008674e-10 4.0446256e-09 -3.7335634e-09 2.389198e-09 -409.6309 0 1042200 -409.6309 -409.6309 -1.1596763e-08 -9.4976397e-09 -1.0643285e-08 -1.4649365e-08 -409.6309 0 1042245 -409.6309 -409.6309 -4.8491239e-09 -4.8236322e-09 -8.4831235e-09 -1.2406159e-09 -409.6309 0 Loop time of 0.47891 on 1 procs for 623 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 = -409.629725824 -409.630902368 -409.630902368 Force two-norm initial, final = 0.486522 9.02219e-12 Force max component initial, final = 0.463846 7.27537e-12 Final line search alpha, max atom move = 1 7.27537e-12 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39798 | 0.39798 | 0.39798 | 0.0 | 83.10 Neigh | 0.019012 | 0.019012 | 0.019012 | 0.0 | 3.97 Comm | 0.015141 | 0.015141 | 0.015141 | 0.0 | 3.16 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.03 Modify | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 0.11 Other | | 0.0461 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 1042245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042245 -409.60557 -409.60557 112.13052 -19.105937 -8.1673361 363.66485 -409.60557 0 1042300 -409.60608 -409.60608 -4.2076328 -18.07478 -12.958366 18.410248 -409.60608 0 1042400 -409.6061 -409.6061 1.0871812 3.5703697 -2.0655768 1.7567506 -409.6061 0 1042500 -409.6061 -409.6061 -0.4708189 -0.90613936 -0.020473306 -0.48584405 -409.6061 0 1042600 -409.6061 -409.6061 -0.37100715 -0.35812207 -0.3712801 -0.38361929 -409.6061 0 1042700 -409.6061 -409.6061 -2.2660239e-05 0.00064787942 -0.0012005835 0.00048472341 -409.6061 0 1042800 -409.6061 -409.6061 -1.2864632e-08 2.7904285e-08 4.2920319e-08 -1.094185e-07 -409.6061 0 1042900 -409.6061 -409.6061 8.9277701e-09 1.1984854e-08 1.3476089e-08 1.322368e-09 -409.6061 0 1042940 -409.6061 -409.6061 -1.1804226e-08 -1.6923048e-09 -6.8852627e-09 -2.6835111e-08 -409.6061 0 Loop time of 0.511342 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 = -409.605569311 -409.606104675 -409.606104675 Force two-norm initial, final = 0.326118 2.51987e-11 Force max component initial, final = 0.311886 2.30136e-11 Final line search alpha, max atom move = 1 2.30136e-11 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42998 | 0.42998 | 0.42998 | 0.0 | 84.09 Neigh | 0.015694 | 0.015694 | 0.015694 | 0.0 | 3.07 Comm | 0.015985 | 0.015985 | 0.015985 | 0.0 | 3.13 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.12 Other | | 0.04895 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 1042940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042940 -409.59377 -409.59377 60.142076 2.921454 -8.0477837 185.55256 -409.59377 0 1043000 -409.59391 -409.59391 -0.81372796 -0.82805813 -0.79022534 -0.82290042 -409.59391 0 1043100 -409.59391 -409.59391 -1.4314613 -2.0585233 -0.29356458 -1.9422959 -409.59391 0 1043200 -409.59391 -409.59391 -0.39283716 -1.0100372 -0.74442541 0.57595119 -409.59391 0 1043300 -409.59391 -409.59391 -0.95506266 -1.1199334 -0.9121274 -0.83312714 -409.59391 0 1043400 -409.59391 -409.59391 -0.001752057 -0.0029661966 -0.0073399058 0.0050499315 -409.59391 0 1043500 -409.59391 -409.59391 -0.0016159328 -0.0025600046 -0.00036404229 -0.0019237513 -409.59391 0 1043549 -409.59391 -409.59391 0.00078152104 6.4959267e-05 0.0010734161 0.0012061878 -409.59391 0 Loop time of 0.46847 on 1 procs for 609 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 = -409.59377168 -409.593914011 -409.593914011 Force two-norm initial, final = 0.166289 1.38768e-06 Force max component initial, final = 0.15915 1.03455e-06 Final line search alpha, max atom move = 1 1.03455e-06 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39805 | 0.39805 | 0.39805 | 0.0 | 84.97 Neigh | 0.0091035 | 0.0091035 | 0.0091035 | 0.0 | 1.94 Comm | 0.015039 | 0.015039 | 0.015039 | 0.0 | 3.21 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.0005517 | 0.0005517 | 0.0005517 | 0.0 | 0.12 Other | | 0.04561 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 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 : 1043549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043549 -409.5951 -409.5951 6.5321366 17.771124 -7.3315839 9.1568699 -409.5951 0 1043600 -409.59511 -409.59511 0.14106246 -0.91452394 -0.049824711 1.387536 -409.59511 0 1043700 -409.59511 -409.59511 0.44864375 1.0370332 -0.17616643 0.48506446 -409.59511 0 1043800 -409.59511 -409.59511 0.01645879 0.048502986 0.014567336 -0.013693951 -409.59511 0 1043900 -409.59511 -409.59511 0.0046671131 0.0014220675 0.0072155193 0.0053637526 -409.59511 0 1043981 -409.59511 -409.59511 3.7747187e-05 3.5992027e-05 3.993147e-05 3.7318064e-05 -409.59511 0 Loop time of 0.326832 on 1 procs for 432 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.595097651 -409.595107381 -409.595107381 Force two-norm initial, final = 0.0223362 6.54646e-08 Force max component initial, final = 0.0152433 3.4252e-08 Final line search alpha, max atom move = 0.5 1.7126e-08 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28004 | 0.28004 | 0.28004 | 0.0 | 85.68 Neigh | 0.0037394 | 0.0037394 | 0.0037394 | 0.0 | 1.14 Comm | 0.010166 | 0.010166 | 0.010166 | 0.0 | 3.11 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.03 Modify | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.12 Other | | 0.03239 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1043981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043981 -409.60925 -409.60925 -47.144437 28.262899 -5.7497154 -163.94649 -409.60925 0 1044000 -409.60938 -409.60938 5.1630938 -1.9628675 11.201937 6.2502119 -409.60938 0 1044100 -409.60939 -409.60939 4.006011 0.43445403 4.8663161 6.7172628 -409.60939 0 1044200 -409.60939 -409.60939 1.0010878 0.74619177 1.730391 0.52668056 -409.60939 0 1044300 -409.60939 -409.60939 -0.12755722 0.53789438 -0.5073653 -0.41320074 -409.60939 0 1044400 -409.60939 -409.60939 7.5890231e-05 0.0022466414 -0.012843651 0.010824681 -409.60939 0 1044500 -409.60939 -409.60939 -5.8882793e-07 -3.0255261e-05 6.2948519e-06 2.2193926e-05 -409.60939 0 1044600 -409.60939 -409.60939 -1.6380082e-08 -3.0919798e-08 -8.5673222e-09 -9.653126e-09 -409.60939 0 1044630 -409.60939 -409.60939 1.3384487e-08 1.0095151e-08 2.3717422e-08 6.3408894e-09 -409.60939 0 Loop time of 0.500292 on 1 procs for 649 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.609252496 -409.609389963 -409.609389963 Force two-norm initial, final = 0.150787 2.32533e-11 Force max component initial, final = 0.140627 2.0343e-11 Final line search alpha, max atom move = 1 2.0343e-11 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42341 | 0.42341 | 0.42341 | 0.0 | 84.63 Neigh | 0.010625 | 0.010625 | 0.010625 | 0.0 | 2.12 Comm | 0.015768 | 0.015768 | 0.015768 | 0.0 | 3.15 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.03 Modify | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.12 Other | | 0.04973 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15593 ave 15593 max 15593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15593 Ave neighs/atom = 134.422 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 : 1044630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044630 -409.63504 -409.63504 -99.37859 40.805631 -3.5858752 -335.35553 -409.63504 0 1044700 -409.63554 -409.63554 11.705001 12.741728 17.242298 5.1309763 -409.63554 0 1044800 -409.63555 -409.63555 -3.884435 -3.5494987 -2.2754553 -5.8283511 -409.63555 0 1044900 -409.63555 -409.63555 1.2693681 2.6542595 2.2295857 -1.075741 -409.63555 0 1045000 -409.63555 -409.63555 0.50077772 -1.828438 -3.5533094 6.8840806 -409.63555 0 1045100 -409.63555 -409.63555 0.01329208 0.026302749 0.011233351 0.0023401419 -409.63555 0 1045200 -409.63555 -409.63555 0.0067671769 0.0051738442 0.0022038273 0.012923859 -409.63555 0 1045300 -409.63555 -409.63555 9.6916767e-05 -0.00026282457 -0.00026460027 0.00081817513 -409.63555 0 1045400 -409.63555 -409.63555 -5.3178669e-09 -7.8526803e-08 -6.4430961e-08 1.2700416e-07 -409.63555 0 1045460 -409.63555 -409.63555 1.400285e-08 1.2975128e-08 1.0321044e-09 2.8001318e-08 -409.63555 0 Loop time of 0.630885 on 1 procs for 830 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.635038243 -409.635553199 -409.635553199 Force two-norm initial, final = 0.303957 2.69488e-11 Force max component initial, final = 0.287642 2.40181e-11 Final line search alpha, max atom move = 1 2.40181e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52982 | 0.52982 | 0.52982 | 0.0 | 83.98 Neigh | 0.021118 | 0.021118 | 0.021118 | 0.0 | 3.35 Comm | 0.019857 | 0.019857 | 0.019857 | 0.0 | 3.15 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.11 Other | | 0.05926 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 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 : 1045460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045460 -409.6715 -409.6715 -150.77194 62.57895 -4.9493845 -509.94539 -409.6715 0 1045500 -409.6726 -409.6726 -23.715272 -33.705422 -10.869443 -26.570952 -409.6726 0 1045600 -409.67264 -409.67264 0.36366105 -3.0850776 0.52099129 3.6550694 -409.67264 0 1045700 -409.67264 -409.67264 0.038586932 -0.061620961 0.13754673 0.039835023 -409.67264 0 1045800 -409.67264 -409.67264 0.012400129 0.01211113 0.07054292 -0.045453664 -409.67264 0 1045900 -409.67264 -409.67264 -0.0021629748 0.01308785 -0.0086431732 -0.010933601 -409.67264 0 1046000 -409.67264 -409.67264 0.00035751999 0.00032003037 0.00037066458 0.00038186503 -409.67264 0 1046100 -409.67264 -409.67264 -1.5485175e-06 -3.0772121e-06 -7.6486367e-06 6.0802963e-06 -409.67264 0 1046200 -409.67264 -409.67264 -8.3820274e-08 -1.5947804e-06 1.465915e-06 -1.2259548e-07 -409.67264 0 1046300 -409.67264 -409.67264 3.2606221e-09 -2.0224248e-09 4.2551329e-09 7.5491583e-09 -409.67264 0 1046317 -409.67264 -409.67264 -1.1569038e-09 6.1668852e-09 -2.2264774e-09 -7.4111191e-09 -409.67264 0 Loop time of 0.708969 on 1 procs for 857 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.671496674 -409.672642398 -409.672642398 Force two-norm initial, final = 0.460529 9.34503e-12 Force max component initial, final = 0.43735 6.35643e-12 Final line search alpha, max atom move = 1 6.35643e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59084 | 0.59084 | 0.59084 | 0.0 | 83.34 Neigh | 0.02391 | 0.02391 | 0.02391 | 0.0 | 3.37 Comm | 0.022729 | 0.022729 | 0.022729 | 0.0 | 3.21 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.03 Modify | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.11 Other | | 0.07053 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1046317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046317 -409.71879 -409.71879 -208.03935 81.659281 -13.760247 -692.01709 -409.71879 0 1046400 -409.72085 -409.72085 6.4675272 14.296398 2.2074314 2.8987525 -409.72085 0 1046500 -409.72086 -409.72086 -2.6390533 -0.63959023 -5.505516 -1.7720536 -409.72086 0 1046600 -409.72086 -409.72086 -1.1645457 0.2514439 -0.87469835 -2.8703827 -409.72086 0 1046700 -409.72086 -409.72086 0.38972987 0.49773009 0.4215376 0.24992192 -409.72086 0 1046800 -409.72086 -409.72086 -0.0022822136 -0.00023371138 0.0056592009 -0.01227213 -409.72086 0 1046900 -409.72086 -409.72086 -5.6954784e-05 0.00086794092 -0.0013793885 0.00034058326 -409.72086 0 1047000 -409.72086 -409.72086 4.5219038e-05 4.2541548e-05 5.8055125e-05 3.506044e-05 -409.72086 0 1047100 -409.72086 -409.72086 -1.9387851e-08 -5.1692918e-08 3.1449942e-08 -3.7920578e-08 -409.72086 0 1047200 -409.72086 -409.72086 5.5923401e-09 1.0778609e-08 -5.3112789e-09 1.130969e-08 -409.72086 0 1047216 -409.72086 -409.72086 -3.3839569e-09 6.4866287e-09 -1.00443e-08 -6.5941998e-09 -409.72086 0 Loop time of 0.711883 on 1 procs for 899 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 = -409.71879446 -409.720860958 -409.720860958 Force two-norm initial, final = 0.622938 1.39231e-11 Force max component initial, final = 0.593415 8.6114e-12 Final line search alpha, max atom move = 1 8.6114e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59964 | 0.59964 | 0.59964 | 0.0 | 84.23 Neigh | 0.020227 | 0.020227 | 0.020227 | 0.0 | 2.84 Comm | 0.022646 | 0.022646 | 0.022646 | 0.0 | 3.18 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.03 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.11 Other | | 0.06837 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 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 : 1047216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047216 -409.77807 -409.77807 -267.847 92.204143 -25.775772 -869.96937 -409.77807 0 1047300 -409.78129 -409.78129 -12.222146 23.875199 -117.17368 56.632049 -409.78129 0 1047400 -409.78132 -409.78132 0.41532304 2.0699619 1.2637448 -2.0877376 -409.78132 0 1047500 -409.78132 -409.78132 0.024497304 0.019816313 0.05837287 -0.0046972711 -409.78132 0 1047600 -409.78132 -409.78132 0.00058565766 0.0034944067 -0.002661126 0.0009236923 -409.78132 0 1047700 -409.78132 -409.78132 -2.3005457e-08 3.3972498e-07 -5.0593579e-07 9.7194443e-08 -409.78132 0 1047735 -409.78132 -409.78132 -1.119448e-08 -2.0539329e-08 2.2921998e-09 -1.5336311e-08 -409.78132 0 Loop time of 0.436406 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 = -409.778074013 -409.781323556 -409.781323556 Force two-norm initial, final = 0.781054 3.18169e-11 Force max component initial, final = 0.745859 1.76026e-11 Final line search alpha, max atom move = 1 1.76026e-11 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34891 | 0.34891 | 0.34891 | 0.0 | 79.95 Neigh | 0.030539 | 0.030539 | 0.030539 | 0.0 | 7.00 Comm | 0.014989 | 0.014989 | 0.014989 | 0.0 | 3.43 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.11 Other | | 0.04138 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 1047735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047735 -409.85017 -409.85017 -312.40971 108.36388 -30.395762 -1015.1972 -409.85017 0 1047800 -409.85447 -409.85447 2.1599048 15.933003 -13.887691 4.4344016 -409.85447 0 1047900 -409.85465 -409.85465 -4.3988992 -1.8809373 -3.9421234 -7.3736369 -409.85465 0 1048000 -409.85465 -409.85465 -1.757992 -1.7190497 -0.94935781 -2.6055686 -409.85465 0 1048100 -409.85465 -409.85465 1.8440261 3.6358377 -0.14074532 2.0369858 -409.85465 0 1048200 -409.85465 -409.85465 0.65979911 1.5038508 1.2835425 -0.80799598 -409.85465 0 1048300 -409.85465 -409.85465 0.24655438 0.12694929 0.080005853 0.53270798 -409.85465 0 1048400 -409.85465 -409.85465 0.03071951 0.012429279 0.084677587 -0.0049483356 -409.85465 0 1048500 -409.85465 -409.85465 0.0011499728 -0.001100189 -0.003770965 0.0083210723 -409.85465 0 1048600 -409.85465 -409.85465 4.9269557e-07 -2.8162375e-06 -2.4256758e-06 6.72e-06 -409.85465 0 1048700 -409.85465 -409.85465 -6.6003019e-07 -1.0185294e-06 -3.073327e-07 -6.542285e-07 -409.85465 0 1048782 -409.85465 -409.85465 -2.849154e-08 -2.3764552e-08 -4.1454876e-08 -2.0255191e-08 -409.85465 0 Loop time of 0.847185 on 1 procs for 1047 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 = -409.850170344 -409.854650251 -409.854650251 Force two-norm initial, final = 0.911447 4.497e-11 Force max component initial, final = 0.870138 3.55211e-11 Final line search alpha, max atom move = 1 3.55211e-11 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70592 | 0.70592 | 0.70592 | 0.0 | 83.33 Neigh | 0.031501 | 0.031501 | 0.031501 | 0.0 | 3.72 Comm | 0.026973 | 0.026973 | 0.026973 | 0.0 | 3.18 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.02 Modify | 0.00094676 | 0.00094676 | 0.00094676 | 0.0 | 0.11 Other | | 0.08166 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1048782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048782 -409.93415 -409.93415 -333.56364 130.63849 -24.798892 -1106.5305 -409.93415 0 1048800 -409.93899 -409.93899 -18.057122 27.340394 -69.403646 -12.108113 -409.93899 0 1048900 -409.93961 -409.93961 -8.7275182 -0.21041 1.823594 -27.795739 -409.93961 0 1049000 -409.93962 -409.93962 -2.7627846 -1.2109308 -6.3256251 -0.75179795 -409.93962 0 1049100 -409.93963 -409.93963 -1.8752295 -3.8666958 -2.0556675 0.29667462 -409.93963 0 1049200 -409.93963 -409.93963 0.99971514 0.55747561 2.0235454 0.41812439 -409.93963 0 1049300 -409.93963 -409.93963 0.020588683 0.10109017 -0.0086549708 -0.030669145 -409.93963 0 1049400 -409.93963 -409.93963 0.004507421 0.024369867 -0.00055520147 -0.010292402 -409.93963 0 1049500 -409.93963 -409.93963 0.00029659705 0.00011334419 0.00011392895 0.00066251801 -409.93963 0 1049600 -409.93963 -409.93963 1.5599283e-08 -7.6901977e-09 2.0180657e-08 3.430739e-08 -409.93963 0 1049645 -409.93963 -409.93963 -4.2010846e-08 -7.1117568e-08 -2.2571338e-08 -3.2343633e-08 -409.93963 0 Loop time of 0.698176 on 1 procs for 863 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 = -409.934145614 -409.939631663 -409.939631663 Force two-norm initial, final = 0.995867 6.98783e-11 Force max component initial, final = 0.948131 6.09063e-11 Final line search alpha, max atom move = 1 6.09063e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56663 | 0.56663 | 0.56663 | 0.0 | 81.16 Neigh | 0.042282 | 0.042282 | 0.042282 | 0.0 | 6.06 Comm | 0.022867 | 0.022867 | 0.022867 | 0.0 | 3.28 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.03 Modify | 0.00073457 | 0.00073457 | 0.00073457 | 0.0 | 0.11 Other | | 0.06548 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 98 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1049645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049645 -410.02701 -410.02701 -341.4307 137.62264 -17.509168 -1144.4056 -410.02701 0 1049700 -410.03304 -410.03304 34.185651 62.18895 13.341308 27.026695 -410.03304 0 1049800 -410.03314 -410.03314 -24.495417 -36.989287 -10.857784 -25.639181 -410.03314 0 1049900 -410.03314 -410.03314 -0.21814686 0.21710148 -0.38259937 -0.4889427 -410.03314 0 1050000 -410.03314 -410.03314 0.24326689 0.26668157 0.2238064 0.23931271 -410.03314 0 1050032 -410.03314 -410.03314 0.015289437 0.012351276 0.012017793 0.021499243 -410.03314 0 Loop time of 0.340086 on 1 procs for 387 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.027010963 -410.033143375 -410.033143375 Force two-norm initial, final = 1.03263 2.95809e-05 Force max component initial, final = 0.980273 1.84195e-05 Final line search alpha, max atom move = 1 1.84195e-05 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26071 | 0.26071 | 0.26071 | 0.0 | 76.66 Neigh | 0.036245 | 0.036245 | 0.036245 | 0.0 | 10.66 Comm | 0.011769 | 0.011769 | 0.011769 | 0.0 | 3.46 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00035071 | 0.00035071 | 0.00035071 | 0.0 | 0.10 Other | | 0.03094 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1050032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050032 -410.12438 -410.12438 -346.70322 110.46903 -14.440488 -1136.1382 -410.12438 0 1050100 -410.13062 -410.13062 25.808629 14.952948 35.881701 26.591239 -410.13062 0 1050200 -410.13073 -410.13073 -2.0790638 -2.7873268 -2.2035674 -1.2462973 -410.13073 0 1050300 -410.13073 -410.13073 -0.25465478 0.081229881 -0.32287858 -0.52231564 -410.13073 0 1050400 -410.13073 -410.13073 -2.6053073 -0.27461065 -3.4067924 -4.1345189 -410.13073 0 1050500 -410.13073 -410.13073 -0.041249401 0.047417344 -0.11012793 -0.061037622 -410.13073 0 1050600 -410.13073 -410.13073 -0.0065101021 -0.0011923334 -0.010700685 -0.0076372884 -410.13073 0 1050700 -410.13073 -410.13073 -0.00089635388 -0.00039572649 -0.0020013306 -0.00029200457 -410.13073 0 1050800 -410.13073 -410.13073 1.2589882e-07 2.4538357e-06 -2.1065563e-06 3.041713e-08 -410.13073 0 1050876 -410.13073 -410.13073 -8.5261097e-08 -1.1062951e-07 -1.4876126e-07 3.6074779e-09 -410.13073 0 Loop time of 0.695547 on 1 procs for 844 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 = -410.124382741 -410.130729741 -410.130729741 Force two-norm initial, final = 1.0257 1.59398e-10 Force max component initial, final = 0.972887 1.27349e-10 Final line search alpha, max atom move = 1 1.27349e-10 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57272 | 0.57272 | 0.57272 | 0.0 | 82.34 Neigh | 0.031377 | 0.031377 | 0.031377 | 0.0 | 4.51 Comm | 0.022527 | 0.022527 | 0.022527 | 0.0 | 3.24 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00080609 | 0.00080609 | 0.00080609 | 0.0 | 0.12 Other | | 0.06795 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1050876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050876 -410.22079 -410.22079 -342.53908 58.190878 -7.370926 -1078.4372 -410.22079 0 1050900 -410.22632 -410.22632 -235.9697 -306.74689 -314.64515 -86.51705 -410.22632 0 1051000 -410.22677 -410.22677 0.27501361 -4.5926581 5.6917416 -0.27404268 -410.22677 0 1051100 -410.22677 -410.22677 0.50147566 0.74816935 0.26114722 0.49511041 -410.22677 0 1051200 -410.22677 -410.22677 0.007225668 0.066720582 0.098623082 -0.14366666 -410.22677 0 1051300 -410.22677 -410.22677 0.01511642 -0.15675413 0.21998285 -0.017879457 -410.22677 0 1051326 -410.22677 -410.22677 0.0089800563 0.010910969 0.014047833 0.0019813674 -410.22677 0 Loop time of 0.360623 on 1 procs for 450 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 = -410.220794461 -410.226772336 -410.226772336 Force two-norm initial, final = 0.973074 2.63422e-05 Force max component initial, final = 0.923195 1.20222e-05 Final line search alpha, max atom move = 1 1.20222e-05 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29148 | 0.29148 | 0.29148 | 0.0 | 80.83 Neigh | 0.023809 | 0.023809 | 0.023809 | 0.0 | 6.60 Comm | 0.011981 | 0.011981 | 0.011981 | 0.0 | 3.32 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.03 Modify | 0.00036359 | 0.00036359 | 0.00036359 | 0.0 | 0.10 Other | | 0.03289 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 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 : 1051326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051326 -410.30951 -410.30951 -316.14082 -3.3367908 15.272557 -960.35822 -410.30951 0 1051400 -410.31435 -410.31435 19.34792 27.749053 37.631602 -7.3368937 -410.31435 0 1051500 -410.31441 -410.31441 2.1267256 3.9069923 1.5449314 0.92825312 -410.31441 0 1051600 -410.31441 -410.31441 0.016794558 0.064797642 -0.048110621 0.033696654 -410.31441 0 1051700 -410.31441 -410.31441 0.055430714 0.054309561 0.059883626 0.052098956 -410.31441 0 1051800 -410.31441 -410.31441 0.0051489106 0.0171168 0.0012314592 -0.0029015274 -410.31441 0 1051900 -410.31441 -410.31441 1.2538642e-05 0.00017263211 -0.00021676705 8.1750866e-05 -410.31441 0 1051912 -410.31441 -410.31441 5.1535145e-05 0.00016623341 -0.00015914963 0.00014752166 -410.31441 0 Loop time of 0.486935 on 1 procs for 586 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 = -410.309508944 -410.314412452 -410.314412452 Force two-norm initial, final = 0.867005 2.50354e-07 Force max component initial, final = 0.821875 1.42201e-07 Final line search alpha, max atom move = 1 1.42201e-07 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39091 | 0.39091 | 0.39091 | 0.0 | 80.28 Neigh | 0.035148 | 0.035148 | 0.035148 | 0.0 | 7.22 Comm | 0.01687 | 0.01687 | 0.01687 | 0.0 | 3.46 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00052094 | 0.00052094 | 0.00052094 | 0.0 | 0.11 Other | | 0.04337 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15637 ave 15637 max 15637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15637 Ave neighs/atom = 134.802 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 : 1051912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051912 -410.38286 -410.38286 -260.81123 -68.68032 56.761184 -770.51456 -410.38286 0 1052000 -410.38608 -410.38608 -1.1412907 -0.13699787 11.896038 -15.182913 -410.38608 0 1052100 -410.3861 -410.3861 0.71513592 1.0895469 1.4462616 -0.39040072 -410.3861 0 1052200 -410.3861 -410.3861 0.47329502 0.037429425 1.6277015 -0.24524584 -410.3861 0 1052300 -410.3861 -410.3861 -0.018766164 -0.020804837 -0.00095074394 -0.03454291 -410.3861 0 1052400 -410.3861 -410.3861 -0.015402125 -0.036986341 -0.062568002 0.053347968 -410.3861 0 1052500 -410.3861 -410.3861 -0.0010753818 -0.0012820932 -0.0059011238 0.0039570717 -410.3861 0 1052600 -410.3861 -410.3861 -9.7499255e-05 -2.8647858e-05 -0.0002914638 2.7613893e-05 -410.3861 0 1052700 -410.3861 -410.3861 -1.0604388e-07 -1.6143267e-07 1.8514312e-08 -1.7521327e-07 -410.3861 0 1052736 -410.3861 -410.3861 -1.8526581e-08 -1.9627167e-08 -1.9230073e-08 -1.6722503e-08 -410.3861 0 Loop time of 0.684617 on 1 procs for 824 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.382861749 -410.386102825 -410.386102825 Force two-norm initial, final = 0.700768 3.3149e-11 Force max component initial, final = 0.659234 1.67875e-11 Final line search alpha, max atom move = 1 1.67875e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56503 | 0.56503 | 0.56503 | 0.0 | 82.53 Neigh | 0.032366 | 0.032366 | 0.032366 | 0.0 | 4.73 Comm | 0.021723 | 0.021723 | 0.021723 | 0.0 | 3.17 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.11 Other | | 0.06457 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 1052736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052736 -410.43367 -410.43367 -177.93028 -135.83886 112.5074 -510.45939 -410.43367 0 1052800 -410.43512 -410.43512 3.1131471 -3.7692199 18.973546 -5.8648848 -410.43512 0 1052900 -410.43515 -410.43515 0.093493236 -0.24600592 0.98175239 -0.45526677 -410.43515 0 1053000 -410.43516 -410.43516 0.13332106 -0.073951676 0.19414653 0.27976831 -410.43516 0 1053100 -410.43516 -410.43516 -0.13767916 -0.13285479 -0.1294822 -0.15070048 -410.43516 0 1053200 -410.43516 -410.43516 -0.009304101 0.060058219 0.076574041 -0.16454456 -410.43516 0 1053300 -410.43516 -410.43516 0.018939467 0.029502336 0.0091725008 0.018143564 -410.43516 0 1053400 -410.43516 -410.43516 -0.00021408584 0.0047950104 -0.0043015687 -0.0011356993 -410.43516 0 1053470 -410.43516 -410.43516 -0.00024931203 -0.00023969528 -0.00025601231 -0.00025222849 -410.43516 0 Loop time of 0.560748 on 1 procs for 734 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 = -410.433670743 -410.435155282 -410.435155282 Force two-norm initial, final = 0.486856 4.6025e-07 Force max component initial, final = 0.436645 2.18935e-07 Final line search alpha, max atom move = 1 2.18935e-07 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47072 | 0.47072 | 0.47072 | 0.0 | 83.95 Neigh | 0.018833 | 0.018833 | 0.018833 | 0.0 | 3.36 Comm | 0.017899 | 0.017899 | 0.017899 | 0.0 | 3.19 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00061774 | 0.00061774 | 0.00061774 | 0.0 | 0.11 Other | | 0.05256 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 1053470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053470 -410.45748 -410.45748 -79.754848 -200.88008 171.87425 -210.25871 -410.45748 0 1053500 -410.45778 -410.45778 -0.74055036 -5.9947244 -14.378659 18.151733 -410.45778 0 1053600 -410.4578 -410.4578 -0.93393863 -2.0140468 -0.68231133 -0.10545774 -410.4578 0 1053700 -410.4578 -410.4578 -1.0242542 -2.6547785 -1.3610735 0.9430893 -410.4578 0 1053800 -410.4578 -410.4578 -0.14941252 -0.41811833 -0.0214028 -0.0087164151 -410.4578 0 1053900 -410.4578 -410.4578 0.24377449 -0.26277923 0.50079555 0.49330714 -410.4578 0 1054000 -410.4578 -410.4578 0.10661407 0.17921525 -0.11373887 0.25436582 -410.4578 0 1054100 -410.4578 -410.4578 0.033927838 0.038410621 0.012831779 0.050541114 -410.4578 0 1054200 -410.4578 -410.4578 -0.036669882 -0.036213026 -0.038423295 -0.035373325 -410.4578 0 1054300 -410.4578 -410.4578 0.00034632203 0.0003663606 -0.00024594156 0.00091854704 -410.4578 0 1054400 -410.4578 -410.4578 1.1157538e-05 1.8047399e-05 6.0491839e-06 9.3760299e-06 -410.4578 0 1054500 -410.4578 -410.4578 -1.774848e-07 -3.3650897e-07 1.5639451e-07 -3.5233993e-07 -410.4578 0 1054528 -410.4578 -410.4578 6.2498686e-09 -1.5392405e-09 2.7954895e-09 1.7493357e-08 -410.4578 0 Loop time of 0.824994 on 1 procs for 1058 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.457475672 -410.4577964 -410.4577964 Force two-norm initial, final = 0.297453 1.69436e-11 Force max component initial, final = 0.17983 1.49623e-11 Final line search alpha, max atom move = 1 1.49623e-11 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70909 | 0.70909 | 0.70909 | 0.0 | 85.95 Neigh | 0.0072181 | 0.0072181 | 0.0072181 | 0.0 | 0.87 Comm | 0.026098 | 0.026098 | 0.026098 | 0.0 | 3.16 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.02 Modify | 0.00090647 | 0.00090647 | 0.00090647 | 0.0 | 0.11 Other | | 0.08147 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 1054528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054528 -410.45436 -410.45436 13.675209 -259.0775 222.13384 77.969285 -410.45436 0 1054600 -410.45445 -410.45445 1.455982 -2.4320869 2.7949813 4.0050515 -410.45445 0 1054700 -410.45445 -410.45445 1.7786632 1.6400807 -1.2579609 4.9538697 -410.45445 0 1054800 -410.45445 -410.45445 0.036605208 0.018850489 0.074052011 0.016913125 -410.45445 0 1054900 -410.45445 -410.45445 0.031526263 0.030581946 0.031571325 0.032425517 -410.45445 0 1055000 -410.45445 -410.45445 3.7323503e-05 -1.1507179e-05 -1.7041424e-05 0.00014051911 -410.45445 0 1055100 -410.45445 -410.45445 -2.9226449e-09 -2.1174682e-08 2.1040584e-08 -8.6338359e-09 -410.45445 0 1055200 -410.45445 -410.45445 -4.5592979e-08 -6.8306677e-08 -5.759718e-08 -1.087508e-08 -410.45445 0 1055246 -410.45445 -410.45445 -1.4162077e-09 -1.4534416e-09 -1.9012142e-09 -8.939672e-10 -410.45445 0 Loop time of 0.540873 on 1 procs for 718 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.454356171 -410.454450945 -410.454450945 Force two-norm initial, final = 0.300783 2.8575e-12 Force max component initial, final = 0.22157 1.62568e-12 Final line search alpha, max atom move = 1 1.62568e-12 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46477 | 0.46477 | 0.46477 | 0.0 | 85.93 Neigh | 0.0053995 | 0.0053995 | 0.0053995 | 0.0 | 1.00 Comm | 0.016575 | 0.016575 | 0.016575 | 0.0 | 3.06 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.12 Other | | 0.05337 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1055246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055246 -410.42873 -410.42873 84.614459 -306.01721 253.3836 306.47699 -410.42873 0 1055300 -410.42927 -410.42927 27.621902 -3.9752715 61.358283 25.482694 -410.42927 0 1055400 -410.42928 -410.42928 -1.448936 -1.9246679 0.085181261 -2.5073213 -410.42928 0 1055500 -410.42928 -410.42928 -1.0945727 -0.74266101 -1.2009957 -1.3400616 -410.42928 0 1055600 -410.42928 -410.42928 -0.97625876 -2.2873105 -0.76262138 0.12115565 -410.42928 0 1055700 -410.42928 -410.42928 0.014468908 0.0087721639 0.014295423 0.020339139 -410.42928 0 1055800 -410.42928 -410.42928 -0.0001022004 4.4913544e-05 -0.00091262514 0.00056111039 -410.42928 0 1055832 -410.42928 -410.42928 -0.0001257187 -0.00013940131 -6.344307e-05 -0.00017431171 -410.42928 0 Loop time of 0.443131 on 1 procs for 586 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 = -410.428733358 -410.429278632 -410.429278632 Force two-norm initial, final = 0.438718 2.05648e-07 Force max component initial, final = 0.26211 1.49064e-07 Final line search alpha, max atom move = 1 1.49064e-07 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37701 | 0.37701 | 0.37701 | 0.0 | 85.08 Neigh | 0.0085976 | 0.0085976 | 0.0085976 | 0.0 | 1.94 Comm | 0.015047 | 0.015047 | 0.015047 | 0.0 | 3.40 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.03 Modify | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.11 Other | | 0.04186 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 1055832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055832 -410.38735 -410.38735 129.08734 -333.52188 262.88916 457.89474 -410.38735 0 1055900 -410.38849 -410.38849 10.869118 0.27255018 10.59498 21.739822 -410.38849 0 1056000 -410.3885 -410.3885 -1.7138158 -3.8585968 -1.1994522 -0.083398413 -410.3885 0 1056100 -410.3885 -410.3885 -0.78050782 -2.0521658 -1.0663414 0.7769837 -410.3885 0 1056200 -410.3885 -410.3885 0.010729306 -0.038064621 -0.01246635 0.082718888 -410.3885 0 1056300 -410.3885 -410.3885 -0.040150418 -0.053619054 -0.011410152 -0.055422048 -410.3885 0 1056400 -410.3885 -410.3885 -9.1845504e-06 2.9619255e-05 -7.4300504e-06 -4.9742856e-05 -410.3885 0 1056500 -410.3885 -410.3885 -9.7817651e-07 6.6215414e-06 -2.4731499e-05 1.5175428e-05 -410.3885 0 1056600 -410.3885 -410.3885 -8.0624778e-08 -7.2528622e-07 8.2445689e-07 -3.41045e-07 -410.3885 0 1056683 -410.3885 -410.3885 3.2186317e-09 1.5053835e-10 3.7132117e-09 5.792145e-09 -410.3885 0 Loop time of 0.659653 on 1 procs for 851 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 = -410.38735436 -410.388502301 -410.388502301 Force two-norm initial, final = 0.551962 1.00372e-11 Force max component initial, final = 0.391631 4.95333e-12 Final line search alpha, max atom move = 1 4.95333e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5594 | 0.5594 | 0.5594 | 0.0 | 84.80 Neigh | 0.013776 | 0.013776 | 0.013776 | 0.0 | 2.09 Comm | 0.021056 | 0.021056 | 0.021056 | 0.0 | 3.19 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.03 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.12 Other | | 0.06449 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 1056683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056683 -410.33734 -410.33734 156.48108 -328.73222 254.59418 543.58126 -410.33734 0 1056700 -410.33872 -410.33872 -27.056317 -34.095141 -39.061723 -8.0120884 -410.33872 0 1056800 -410.33889 -410.33889 -0.60575137 -0.25514134 0.49781862 -2.0599314 -410.33889 0 1056900 -410.33889 -410.33889 -0.22730951 -0.060803432 -0.096110039 -0.52501505 -410.33889 0 1057000 -410.33889 -410.33889 -0.041753188 -0.082137414 0.025747935 -0.068870085 -410.33889 0 1057100 -410.33889 -410.33889 -0.010709537 -0.012320538 -0.0088020028 -0.011006072 -410.33889 0 1057200 -410.33889 -410.33889 0.00015352257 -0.0008516164 0.00036033649 0.00095184761 -410.33889 0 1057300 -410.33889 -410.33889 1.9821547e-06 4.0139836e-05 -1.6637361e-05 -1.7556011e-05 -410.33889 0 1057400 -410.33889 -410.33889 6.7950934e-08 6.9308439e-08 7.1088849e-08 6.3455513e-08 -410.33889 0 1057500 -410.33889 -410.33889 -6.7834254e-10 1.1210049e-08 -4.762429e-09 -8.4826472e-09 -410.33889 0 1057501 -410.33889 -410.33889 -9.4610314e-09 -9.6562856e-09 -1.6781387e-08 -1.9454219e-09 -410.33889 0 Loop time of 0.639987 on 1 procs for 818 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 = -410.337335822 -410.338892649 -410.338892649 Force two-norm initial, final = 0.608266 1.69083e-11 Force max component initial, final = 0.46496 1.43535e-11 Final line search alpha, max atom move = 1 1.43535e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52571 | 0.52571 | 0.52571 | 0.0 | 82.14 Neigh | 0.031691 | 0.031691 | 0.031691 | 0.0 | 4.95 Comm | 0.021062 | 0.021062 | 0.021062 | 0.0 | 3.29 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.11 Other | | 0.06069 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1057501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057501 -410.28519 -410.28519 177.1818 -280.25404 232.62713 579.1723 -410.28519 0 1057600 -410.28686 -410.28686 -6.1366574 -7.433094 -2.5275123 -8.4493658 -410.28686 0 1057700 -410.28686 -410.28686 0.074701487 0.020270956 0.034741812 0.16909169 -410.28686 0 1057800 -410.28686 -410.28686 0.014844019 -0.017877449 0.036548477 0.025861029 -410.28686 0 1057900 -410.28686 -410.28686 -0.0013017753 -0.0036081605 -0.0047275609 0.0044303956 -410.28686 0 1057911 -410.28686 -410.28686 0.013336827 -0.075858102 0.074353718 0.041514866 -410.28686 0 Loop time of 0.315767 on 1 procs for 410 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.285185376 -410.286858108 -410.286858108 Force two-norm initial, final = 0.610055 9.81751e-05 Force max component initial, final = 0.495458 6.49175e-05 Final line search alpha, max atom move = 1 6.49175e-05 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26096 | 0.26096 | 0.26096 | 0.0 | 82.64 Neigh | 0.014031 | 0.014031 | 0.014031 | 0.0 | 4.44 Comm | 0.010602 | 0.010602 | 0.010602 | 0.0 | 3.36 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.03 Modify | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.11 Other | | 0.02973 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1057911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057911 -410.23627 -410.23627 195.11435 -188.08236 201.69625 571.72918 -410.23627 0 1058000 -410.23779 -410.23779 6.0284737 4.6277145 17.232705 -3.774998 -410.23779 0 1058100 -410.2378 -410.2378 -0.10787016 -0.57071368 0.47795858 -0.23085537 -410.2378 0 1058200 -410.2378 -410.2378 -0.0066692199 0.010062046 -0.01808183 -0.011987877 -410.2378 0 1058300 -410.2378 -410.2378 0.0013949671 -1.4882682e-07 0.0025307012 0.001654349 -410.2378 0 1058400 -410.2378 -410.2378 1.4104123e-06 1.9332735e-07 3.5569815e-06 4.8092807e-07 -410.2378 0 1058500 -410.2378 -410.2378 2.5570192e-09 1.1349381e-08 -2.132539e-09 -1.5457848e-09 -410.2378 0 1058555 -410.2378 -410.2378 -2.3803614e-08 -2.0396719e-08 -3.7793559e-08 -1.3220564e-08 -410.2378 0 Loop time of 0.532813 on 1 procs for 644 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 = -410.236271425 -410.237798503 -410.237798503 Force two-norm initial, final = 0.56718 4.30351e-11 Force max component initial, final = 0.489153 3.23373e-11 Final line search alpha, max atom move = 1 3.23373e-11 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43653 | 0.43653 | 0.43653 | 0.0 | 81.93 Neigh | 0.026761 | 0.026761 | 0.026761 | 0.0 | 5.02 Comm | 0.017226 | 0.017226 | 0.017226 | 0.0 | 3.23 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.11 Other | | 0.05162 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15637 ave 15637 max 15637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15637 Ave neighs/atom = 134.802 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 : 1058555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058555 -410.19459 -410.19459 203.96741 -75.576714 165.41926 522.05969 -410.19459 0 1058600 -410.19575 -410.19575 26.422667 -8.8539132 62.648987 25.472926 -410.19575 0 1058700 -410.19578 -410.19578 -0.016026239 0.53692224 -1.0419957 0.45699477 -410.19578 0 1058800 -410.19578 -410.19578 -0.82236588 -0.30005816 -0.54008669 -1.6269528 -410.19578 0 1058900 -410.19578 -410.19578 -0.00021114211 0.075040859 -0.29163899 0.2159647 -410.19578 0 1059000 -410.19578 -410.19578 0.0036106251 -0.012831388 0.022337395 0.0013258679 -410.19578 0 1059100 -410.19578 -410.19578 0.00012525016 -0.00012553096 -0.00028831514 0.00078959658 -410.19578 0 1059200 -410.19578 -410.19578 1.1378134e-05 4.1369532e-05 -1.8987538e-05 1.1752409e-05 -410.19578 0 1059300 -410.19578 -410.19578 -1.7036991e-05 -1.6925671e-05 -1.2517617e-05 -2.1667685e-05 -410.19578 0 1059383 -410.19578 -410.19578 3.4067638e-09 -2.9669548e-09 1.738672e-09 1.1448574e-08 -410.19578 0 Loop time of 0.646933 on 1 procs for 828 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 = -410.194586269 -410.19578155 -410.19578155 Force two-norm initial, final = 0.49417 2.74864e-11 Force max component initial, final = 0.446722 9.79593e-12 Final line search alpha, max atom move = 1 9.79593e-12 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5466 | 0.5466 | 0.5466 | 0.0 | 84.49 Neigh | 0.014053 | 0.014053 | 0.014053 | 0.0 | 2.17 Comm | 0.020314 | 0.020314 | 0.020314 | 0.0 | 3.14 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.11 Other | | 0.06508 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15637 ave 15637 max 15637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15637 Ave neighs/atom = 134.802 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 : 1059383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059383 -410.16275 -410.16275 191.74299 18.378039 125.35493 431.49599 -410.16275 0 1059400 -410.16341 -410.16341 21.679905 32.223831 15.647283 17.168603 -410.16341 0 1059500 -410.16351 -410.16351 0.94935075 -1.4771608 2.4873892 1.8378239 -410.16351 0 1059600 -410.16352 -410.16352 0.39891176 0.75417284 -0.067747127 0.51030958 -410.16352 0 1059700 -410.16352 -410.16352 0.11292848 0.20961481 0.095079243 0.034091399 -410.16352 0 1059800 -410.16352 -410.16352 -7.6498984e-05 -3.2973301e-05 -5.8589581e-05 -0.00013793407 -410.16352 0 1059900 -410.16352 -410.16352 -4.4656185e-05 -5.5623986e-05 -4.6950612e-05 -3.1393956e-05 -410.16352 0 1060000 -410.16352 -410.16352 -5.152079e-09 3.7501454e-10 2.2895424e-08 -3.8726675e-08 -410.16352 0 1060069 -410.16352 -410.16352 -3.0907079e-08 -2.9202048e-08 -3.3897974e-08 -2.9621215e-08 -410.16352 0 Loop time of 0.536527 on 1 procs for 686 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.162746548 -410.163515111 -410.163515111 Force two-norm initial, final = 0.400919 4.6046e-11 Force max component initial, final = 0.369285 2.90151e-11 Final line search alpha, max atom move = 1 2.90151e-11 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45119 | 0.45119 | 0.45119 | 0.0 | 84.09 Neigh | 0.01574 | 0.01574 | 0.01574 | 0.0 | 2.93 Comm | 0.017168 | 0.017168 | 0.017168 | 0.0 | 3.20 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.03 Modify | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.12 Other | | 0.05167 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 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 : 1060069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060069 -410.14221 -410.14221 147.06645 55.324845 80.116121 305.75839 -410.14221 0 1060100 -410.14253 -410.14253 -1.4412312 -2.8675778 6.3097337 -7.7658497 -410.14253 0 1060200 -410.14257 -410.14257 -1.5620837 0.45645618 -1.1922998 -3.9504074 -410.14257 0 1060300 -410.14257 -410.14257 -0.67128577 -0.87450357 -1.3889196 0.24956585 -410.14257 0 1060400 -410.14257 -410.14257 -0.19144006 -0.70458854 0.2390188 -0.10875044 -410.14257 0 1060500 -410.14257 -410.14257 -0.11267274 -0.15702673 -0.06254425 -0.11844724 -410.14257 0 1060600 -410.14257 -410.14257 -3.9260523e-06 2.5307711e-05 5.9882084e-06 -4.3074076e-05 -410.14257 0 1060700 -410.14257 -410.14257 -2.6129103e-07 1.6829003e-07 3.4148008e-07 -1.2936432e-06 -410.14257 0 1060783 -410.14257 -410.14257 -1.6284427e-08 -3.5614063e-08 -2.4562199e-08 1.1322982e-08 -410.14257 0 Loop time of 0.548004 on 1 procs for 714 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 = -410.142213026 -410.142566067 -410.142566067 Force two-norm initial, final = 0.284262 4.33449e-11 Force max component initial, final = 0.261714 3.04867e-11 Final line search alpha, max atom move = 1 3.04867e-11 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45964 | 0.45964 | 0.45964 | 0.0 | 83.88 Neigh | 0.016519 | 0.016519 | 0.016519 | 0.0 | 3.01 Comm | 0.017151 | 0.017151 | 0.017151 | 0.0 | 3.13 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.02 Modify | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 0.12 Other | | 0.05391 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 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 : 1060783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060783 -410.13353 -410.13353 76.384616 38.998166 30.57368 159.582 -410.13353 0 1060800 -410.13359 -410.13359 3.2443915 6.8378387 -19.396968 22.292304 -410.13359 0 1060900 -410.13361 -410.13361 0.94952979 0.72376965 1.4229609 0.7018588 -410.13361 0 1061000 -410.13361 -410.13361 0.028547639 0.014167945 0.045170412 0.02630456 -410.13361 0 1061097 -410.13361 -410.13361 -0.00091398827 -0.0026009916 -0.0011136058 0.00097263257 -410.13361 0 Loop time of 0.246623 on 1 procs for 314 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 = -410.133531405 -410.133608077 -410.133608077 Force two-norm initial, final = 0.146251 5.59741e-06 Force max component initial, final = 0.136609 2.22666e-06 Final line search alpha, max atom move = 1 2.22666e-06 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20414 | 0.20414 | 0.20414 | 0.0 | 82.78 Neigh | 0.010459 | 0.010459 | 0.010459 | 0.0 | 4.24 Comm | 0.0079365 | 0.0079365 | 0.0079365 | 0.0 | 3.22 Output | 6.2466e-05 | 6.2466e-05 | 6.2466e-05 | 0.0 | 0.03 Modify | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.11 Other | | 0.02374 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1061097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061097 -410.13661 -410.13661 -3.4278138 2.213799 -19.212514 6.7152741 -410.13661 0 1061100 -410.13663 -410.13663 -34.454323 -112.64663 11.271571 -1.9879139 -410.13663 0 1061200 -410.13664 -410.13664 0.4832036 1.6142117 0.72091521 -0.88551608 -410.13664 0 1061300 -410.13664 -410.13664 0.98421259 0.52527998 1.5512905 0.87606724 -410.13664 0 1061400 -410.13664 -410.13664 -0.47262577 -0.50859946 -0.21978921 -0.68948864 -410.13664 0 1061500 -410.13664 -410.13664 0.017392879 -0.022918693 -0.017510304 0.092607636 -410.13664 0 1061600 -410.13664 -410.13664 -0.0040677404 -0.0038674086 -0.0043940436 -0.0039417691 -410.13664 0 1061700 -410.13664 -410.13664 3.1136122e-05 4.6376866e-05 0.00010286183 -5.5830331e-05 -410.13664 0 1061800 -410.13664 -410.13664 -8.0954024e-06 0.00015297192 2.3411453e-05 -0.00020066958 -410.13664 0 1061900 -410.13664 -410.13664 1.3780995e-08 5.692971e-08 2.7969392e-08 -4.3556116e-08 -410.13664 0 1062000 -410.13664 -410.13664 -1.5399486e-09 -2.5650302e-09 -6.0239247e-09 3.9691091e-09 -410.13664 0 1062016 -410.13664 -410.13664 3.9860141e-09 5.1703277e-09 2.776393e-09 4.0113217e-09 -410.13664 0 Loop time of 0.692041 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 = -410.136613844 -410.136637783 -410.136637783 Force two-norm initial, final = 0.0295643 6.39335e-12 Force max component initial, final = 0.0164477 4.42627e-12 Final line search alpha, max atom move = 1 4.42627e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59591 | 0.59591 | 0.59591 | 0.0 | 86.11 Neigh | 0.0056059 | 0.0056059 | 0.0056059 | 0.0 | 0.81 Comm | 0.021124 | 0.021124 | 0.021124 | 0.0 | 3.05 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.03 Modify | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 0.12 Other | | 0.06839 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 1062016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062016 -410.15098 -410.15098 -76.534387 -20.59053 -65.157527 -143.85511 -410.15098 0 1062100 -410.15117 -410.15117 -4.5389388 -4.4629309 -0.063741122 -9.0901445 -410.15117 0 1062200 -410.15118 -410.15118 -1.8089397 -2.146712 0.56529822 -3.8454052 -410.15118 0 1062300 -410.15118 -410.15118 -1.2687827 -1.7294677 -2.1635333 0.086652959 -410.15118 0 1062400 -410.15118 -410.15118 -0.10942899 -0.090607376 -0.13103183 -0.10664778 -410.15118 0 1062500 -410.15118 -410.15118 0.00078386921 0.006522647 -0.0095208957 0.0053498563 -410.15118 0 1062600 -410.15118 -410.15118 1.5778221e-06 -1.8600993e-05 -3.8790875e-06 2.7213546e-05 -410.15118 0 1062700 -410.15118 -410.15118 2.1391641e-08 2.1490817e-08 1.0027004e-08 3.2657101e-08 -410.15118 0 1062750 -410.15118 -410.15118 9.2242183e-09 1.4459499e-08 2.2409988e-09 1.0972157e-08 -410.15118 0 Loop time of 0.531565 on 1 procs for 734 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.150976166 -410.151179061 -410.151179061 Force two-norm initial, final = 0.150585 1.78359e-11 Force max component initial, final = 0.123153 1.2378e-11 Final line search alpha, max atom move = 1 1.2378e-11 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45519 | 0.45519 | 0.45519 | 0.0 | 85.63 Neigh | 0.0083101 | 0.0083101 | 0.0083101 | 0.0 | 1.56 Comm | 0.016653 | 0.016653 | 0.016653 | 0.0 | 3.13 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 0.12 Other | | 0.05065 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 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 : 1062750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062750 -410.17579 -410.17579 -127.91218 3.8190434 -104.99949 -282.5561 -410.17579 0 1062800 -410.17633 -410.17633 4.2882664 -1.2079135 9.1347218 4.9379908 -410.17633 0 1062900 -410.17634 -410.17634 -0.54044389 -0.4998861 -0.31588003 -0.80556552 -410.17634 0 1063000 -410.17634 -410.17634 -0.074006854 -0.050608387 -0.17373821 0.0023260359 -410.17634 0 1063100 -410.17634 -410.17634 -0.0043802979 -0.0033371285 -0.0045155104 -0.0052882548 -410.17634 0 1063200 -410.17634 -410.17634 -9.1879917e-07 -7.6702669e-06 3.6785627e-06 1.2353066e-06 -410.17634 0 1063300 -410.17634 -410.17634 7.7075203e-08 3.0099656e-08 1.1907464e-07 8.2051318e-08 -410.17634 0 1063363 -410.17634 -410.17634 -1.1363061e-09 -2.7182595e-09 1.2869963e-09 -1.9776552e-09 -410.17634 0 Loop time of 0.487008 on 1 procs for 613 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 = -410.175789423 -410.176342804 -410.176342804 Force two-norm initial, final = 0.276837 3.53216e-12 Force max component initial, final = 0.241878 2.32664e-12 Final line search alpha, max atom move = 1 2.32664e-12 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40049 | 0.40049 | 0.40049 | 0.0 | 82.23 Neigh | 0.022295 | 0.022295 | 0.022295 | 0.0 | 4.58 Comm | 0.015968 | 0.015968 | 0.015968 | 0.0 | 3.28 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.11 Other | | 0.0476 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063363 -410.20982 -410.20982 -155.26446 75.299405 -139.97358 -401.1192 -410.20982 0 1063400 -410.21075 -410.21075 -28.090034 -37.683818 -75.186365 28.600081 -410.21075 0 1063500 -410.2108 -410.2108 5.1053284 9.0934261 3.8887972 2.333762 -410.2108 0 1063600 -410.2108 -410.2108 -0.2611117 -1.3634535 0.60710672 -0.026988367 -410.2108 0 1063700 -410.2108 -410.2108 0.24015672 -0.21113547 0.64186123 0.28974441 -410.2108 0 1063800 -410.2108 -410.2108 0.00034855441 0.00043329548 -0.0033879706 0.0040003384 -410.2108 0 1063900 -410.2108 -410.2108 2.8858981e-05 0.00018046941 -0.00026579681 0.00017190434 -410.2108 0 1064000 -410.2108 -410.2108 1.0667076e-05 -0.00014717711 0.00021625413 -3.7075798e-05 -410.2108 0 1064100 -410.2108 -410.2108 -2.20341e-06 -6.0853529e-07 -4.2666525e-06 -1.7350423e-06 -410.2108 0 1064186 -410.2108 -410.2108 6.9831067e-09 1.454259e-08 9.6922168e-09 -3.2854867e-09 -410.2108 0 Loop time of 0.642398 on 1 procs for 823 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.209818987 -410.210801959 -410.210801959 Force two-norm initial, final = 0.391081 1.63355e-11 Force max component initial, final = 0.343336 1.2445e-11 Final line search alpha, max atom move = 1 1.2445e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51664 | 0.51664 | 0.51664 | 0.0 | 80.42 Neigh | 0.042898 | 0.042898 | 0.042898 | 0.0 | 6.68 Comm | 0.021745 | 0.021745 | 0.021745 | 0.0 | 3.38 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00075769 | 0.00075769 | 0.00075769 | 0.0 | 0.12 Other | | 0.06021 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 1064186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064186 -410.25117 -410.25117 -169.13546 158.22911 -172.85327 -492.7822 -410.25117 0 1064200 -410.25236 -410.25236 6.1404197 91.266127 -8.1197807 -64.725087 -410.25236 0 1064300 -410.25256 -410.25256 10.668485 8.5175447 13.415895 10.072014 -410.25256 0 1064400 -410.25257 -410.25257 0.99684307 -0.99442454 2.21286 1.7720937 -410.25257 0 1064500 -410.25257 -410.25257 1.0160952 2.7457685 0.8309733 -0.52845628 -410.25257 0 1064600 -410.25257 -410.25257 0.011019535 0.058619455 -0.034941107 0.0093802586 -410.25257 0 1064700 -410.25257 -410.25257 -0.0013688835 -0.0022569853 -0.0027897567 0.00094009153 -410.25257 0 1064800 -410.25257 -410.25257 -1.1478911e-06 5.2589434e-06 -1.9496105e-05 1.0793489e-05 -410.25257 0 1064900 -410.25257 -410.25257 1.2312046e-09 -2.0881557e-08 2.88649e-09 2.1688681e-08 -410.25257 0 1064981 -410.25257 -410.25257 2.4262011e-09 2.051508e-09 5.5788672e-09 -3.5177176e-10 -410.25257 0 Loop time of 0.645747 on 1 procs for 795 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.251170233 -410.252567085 -410.252567085 Force two-norm initial, final = 0.490066 6.6335e-12 Force max component initial, final = 0.421739 4.77415e-12 Final line search alpha, max atom move = 1 4.77415e-12 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53295 | 0.53295 | 0.53295 | 0.0 | 82.53 Neigh | 0.027049 | 0.027049 | 0.027049 | 0.0 | 4.19 Comm | 0.021224 | 0.021224 | 0.021224 | 0.0 | 3.29 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.12 Other | | 0.06362 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1064981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064981 -410.29691 -410.29691 -174.06542 226.43948 -203.49182 -545.14393 -410.29691 0 1065000 -410.2984 -410.2984 113.19305 74.050452 136.37893 129.14975 -410.2984 0 1065100 -410.29857 -410.29857 -1.7935685 -0.16108753 -3.7379671 -1.4816509 -410.29857 0 1065200 -410.29857 -410.29857 -0.60035154 -1.7725749 2.1131379 -2.1416176 -410.29857 0 1065300 -410.29857 -410.29857 -0.51758693 -0.82566337 -0.47966067 -0.24743676 -410.29857 0 1065400 -410.29857 -410.29857 0.083736554 0.13602972 0.081889541 0.033290398 -410.29857 0 1065459 -410.29857 -410.29857 0.00027464817 -4.6319509e-05 -0.0029440664 0.0038143304 -410.29857 0 Loop time of 0.397238 on 1 procs for 478 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 = -410.296906907 -410.298569895 -410.298569895 Force two-norm initial, final = 0.557144 1.07247e-05 Force max component initial, final = 0.466482 3.26434e-06 Final line search alpha, max atom move = 1 3.26434e-06 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31806 | 0.31806 | 0.31806 | 0.0 | 80.07 Neigh | 0.027781 | 0.027781 | 0.027781 | 0.0 | 6.99 Comm | 0.013355 | 0.013355 | 0.013355 | 0.0 | 3.36 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.11 Other | | 0.03751 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1065459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065459 -410.34261 -410.34261 -166.33187 269.16598 -228.52574 -539.63586 -410.34261 0 1065500 -410.34416 -410.34416 -39.682788 -49.971646 -71.973039 2.896319 -410.34416 0 1065600 -410.34423 -410.34423 4.5372178 7.6942214 -0.28550598 6.2029379 -410.34423 0 1065700 -410.34423 -410.34423 -0.62849925 -1.8783903 -0.42952821 0.42242072 -410.34423 0 1065800 -410.34423 -410.34423 -0.051327488 -0.010025443 -0.030582152 -0.11337487 -410.34423 0 1065900 -410.34423 -410.34423 -0.00059993015 8.644006e-05 -0.0016833191 -0.00020291144 -410.34423 0 1066000 -410.34423 -410.34423 -6.0422359e-05 -9.3142892e-05 -2.9182857e-05 -5.894133e-05 -410.34423 0 1066100 -410.34423 -410.34423 2.8025057e-09 4.3776006e-07 -1.9263464e-07 -2.367179e-07 -410.34423 0 1066191 -410.34423 -410.34423 4.7483572e-08 7.8969747e-08 2.332324e-08 4.0157729e-08 -410.34423 0 Loop time of 0.589141 on 1 procs for 732 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 = -410.342607527 -410.344226607 -410.344226607 Force two-norm initial, final = 0.572495 7.84944e-11 Force max component initial, final = 0.461697 6.75359e-11 Final line search alpha, max atom move = 1 6.75359e-11 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48688 | 0.48688 | 0.48688 | 0.0 | 82.64 Neigh | 0.023712 | 0.023712 | 0.023712 | 0.0 | 4.02 Comm | 0.019218 | 0.019218 | 0.019218 | 0.0 | 3.26 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00074148 | 0.00074148 | 0.00074148 | 0.0 | 0.13 Other | | 0.05845 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1066191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066191 -410.38213 -410.38213 -134.73626 292.33264 -242.31724 -454.22417 -410.38213 0 1066200 -410.38296 -410.38296 -136.70512 -220.84757 -37.95553 -151.31226 -410.38296 0 1066300 -410.38329 -410.38329 -4.8609163 -21.172987 0.17619701 6.4140412 -410.38329 0 1066400 -410.3833 -410.3833 -3.1735799 -2.6750557 -1.8691734 -4.9765105 -410.3833 0 1066500 -410.3833 -410.3833 -1.3133955 -2.2295323 -0.83345217 -0.8772021 -410.3833 0 1066600 -410.3833 -410.3833 -0.12615858 -0.13812816 0.21281523 -0.45316279 -410.3833 0 1066700 -410.3833 -410.3833 -0.068130925 0.1662771 -0.038075398 -0.33259447 -410.3833 0 1066800 -410.3833 -410.3833 -0.039846272 -0.020199401 -0.058415271 -0.040924144 -410.3833 0 1066900 -410.3833 -410.3833 0.0055223365 0.018302615 0.011517288 -0.013252893 -410.3833 0 1067000 -410.3833 -410.3833 5.5990218e-06 3.8622523e-06 6.9960547e-06 5.9387584e-06 -410.3833 0 1067060 -410.3833 -410.3833 3.0866156e-08 1.9742628e-08 1.2853313e-08 6.0002527e-08 -410.3833 0 Loop time of 0.694654 on 1 procs for 869 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 = -410.382131089 -410.383303761 -410.383303761 Force two-norm initial, final = 0.522344 8.30248e-11 Force max component initial, final = 0.388562 5.13352e-11 Final line search alpha, max atom move = 1 5.13352e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5733 | 0.5733 | 0.5733 | 0.0 | 82.53 Neigh | 0.02702 | 0.02702 | 0.02702 | 0.0 | 3.89 Comm | 0.023162 | 0.023162 | 0.023162 | 0.0 | 3.33 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.03 Modify | 0.00079131 | 0.00079131 | 0.00079131 | 0.0 | 0.11 Other | | 0.0702 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 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 : 1067060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067060 -410.40805 -410.40805 -73.499854 296.8623 -239.75949 -277.60238 -410.40805 0 1067100 -410.4085 -410.4085 -1.900474 -18.953004 -13.123126 26.374708 -410.4085 0 1067200 -410.40854 -410.40854 0.16568037 -18.958711 25.376623 -5.920871 -410.40854 0 1067300 -410.40855 -410.40855 -0.76140968 0.34648969 -0.66743618 -1.9632825 -410.40855 0 1067400 -410.40855 -410.40855 -0.17553796 -0.22804137 -0.37766396 0.079091455 -410.40855 0 1067500 -410.40855 -410.40855 0.19131531 0.17618771 0.27229847 0.12545975 -410.40855 0 1067600 -410.40855 -410.40855 0.043636055 0.088611228 0.04726546 -0.0049685224 -410.40855 0 1067652 -410.40855 -410.40855 0.0025574446 0.0082754858 0.0028234785 -0.0034266304 -410.40855 0 Loop time of 0.498222 on 1 procs for 592 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.408050935 -410.408547335 -410.408547335 Force two-norm initial, final = 0.41157 8.71799e-06 Force max component initial, final = 0.253917 7.07584e-06 Final line search alpha, max atom move = 1 7.07584e-06 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39617 | 0.39617 | 0.39617 | 0.0 | 79.52 Neigh | 0.035947 | 0.035947 | 0.035947 | 0.0 | 7.22 Comm | 0.01687 | 0.01687 | 0.01687 | 0.0 | 3.39 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 0.11 Other | | 0.04855 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1067652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067652 -410.4131 -410.4131 14.714249 279.69308 -216.46586 -19.08447 -410.4131 0 1067700 -410.41318 -410.41318 0.14223444 0.92065631 -4.4613495 3.9673965 -410.41318 0 1067800 -410.41318 -410.41318 0.14282007 0.54124603 0.32440768 -0.43719351 -410.41318 0 1067900 -410.41318 -410.41318 0.011055898 0.03987679 -0.004828241 -0.0018808544 -410.41318 0 1067997 -410.41318 -410.41318 -0.02341978 -0.017054618 -0.021800015 -0.031404705 -410.41318 0 Loop time of 0.260222 on 1 procs for 345 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.413097492 -410.413181255 -410.413181255 Force two-norm initial, final = 0.303886 3.60106e-05 Force max component initial, final = 0.239216 2.68606e-05 Final line search alpha, max atom move = 1 2.68606e-05 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22126 | 0.22126 | 0.22126 | 0.0 | 85.03 Neigh | 0.0036294 | 0.0036294 | 0.0036294 | 0.0 | 1.39 Comm | 0.0082479 | 0.0082479 | 0.0082479 | 0.0 | 3.17 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.06 Modify | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.12 Other | | 0.02662 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1067997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067997 -410.39248 -410.39248 116.88623 237.13845 -174.85911 288.37936 -410.39248 0 1068000 -410.39256 -410.39256 84.636518 -33.01783 34.138133 252.78925 -410.39256 0 1068100 -410.39296 -410.39296 0.92443136 0.88498651 0.86997451 1.0183331 -410.39296 0 1068200 -410.39297 -410.39297 -0.037828011 -0.058257388 -0.080669124 0.025442478 -410.39297 0 1068300 -410.39297 -410.39297 -7.8765951e-05 0.00059272872 0.00037951742 -0.001208544 -410.39297 0 1068400 -410.39297 -410.39297 -4.9153043e-08 -4.6691567e-07 2.2944035e-07 9.0016189e-08 -410.39297 0 1068488 -410.39297 -410.39297 -1.6788078e-09 -8.7296205e-10 1.0906854e-10 -4.2725299e-09 -410.39297 0 Loop time of 0.37011 on 1 procs for 491 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 = -410.392484736 -410.392965667 -410.392965667 Force two-norm initial, final = 0.362695 7.38789e-12 Force max component initial, final = 0.246647 3.65407e-12 Final line search alpha, max atom move = 1 3.65407e-12 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30536 | 0.30536 | 0.30536 | 0.0 | 82.51 Neigh | 0.01402 | 0.01402 | 0.01402 | 0.0 | 3.79 Comm | 0.012983 | 0.012983 | 0.012983 | 0.0 | 3.51 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.03 Modify | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.11 Other | | 0.03722 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 1068488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068488 -410.34588 -410.34588 214.6337 170.53652 -122.98472 596.3493 -410.34588 0 1068500 -410.34737 -410.34737 35.003136 20.657057 40.624253 43.728098 -410.34737 0 1068600 -410.3477 -410.3477 3.1390467 3.2412238 3.5568145 2.6191019 -410.3477 0 1068700 -410.3477 -410.3477 0.47101701 0.54127614 0.55396199 0.3178129 -410.3477 0 1068800 -410.3477 -410.3477 0.057563207 -0.15206143 0.084144935 0.24060611 -410.3477 0 1068900 -410.3477 -410.3477 -0.0019813264 -0.047404204 -0.12139921 0.16285944 -410.3477 0 1069000 -410.3477 -410.3477 -0.0008335349 0.0019819736 0.00048049004 -0.0049630684 -410.3477 0 1069100 -410.3477 -410.3477 5.26823e-06 8.5885305e-06 3.1823633e-06 4.0337963e-06 -410.3477 0 1069142 -410.3477 -410.3477 5.5711325e-08 -2.5986224e-07 -7.9451442e-10 4.2779073e-07 -410.3477 0 Loop time of 0.528091 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 = -410.345884656 -410.347701469 -410.347701469 Force two-norm initial, final = 0.567822 1.64636e-09 Force max component initial, final = 0.510096 3.65875e-10 Final line search alpha, max atom move = 1 3.65875e-10 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43063 | 0.43063 | 0.43063 | 0.0 | 81.55 Neigh | 0.026401 | 0.026401 | 0.026401 | 0.0 | 5.00 Comm | 0.017878 | 0.017878 | 0.017878 | 0.0 | 3.39 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.12 Other | | 0.05243 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 1069142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069142 -410.2775 -410.2775 291.28405 87.841863 -71.107155 857.11744 -410.2775 0 1069200 -410.28103 -410.28103 -18.831625 -16.118522 -25.844672 -14.531682 -410.28103 0 1069300 -410.28113 -410.28113 0.23440014 0.149598 -1.0810797 1.6346821 -410.28113 0 1069400 -410.28113 -410.28113 0.16122205 0.47784713 -0.24610449 0.25192352 -410.28113 0 1069500 -410.28113 -410.28113 0.035465795 -0.25049465 -0.11697598 0.47386801 -410.28113 0 1069600 -410.28113 -410.28113 -0.02930914 -0.12071591 0.019117858 0.013670634 -410.28113 0 1069700 -410.28113 -410.28113 0.0010937553 0.002801763 0.0010518801 -0.00057237719 -410.28113 0 1069800 -410.28113 -410.28113 -1.7975436e-06 -1.4661611e-07 -5.5855504e-07 -4.6874595e-06 -410.28113 0 1069900 -410.28113 -410.28113 -6.5606524e-08 -7.7518592e-08 -4.8705586e-08 -7.0595395e-08 -410.28113 0 1069936 -410.28113 -410.28113 -4.1679984e-09 -2.1189133e-09 -4.4525838e-09 -5.9324982e-09 -410.28113 0 Loop time of 0.637777 on 1 procs for 794 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 = -410.277503012 -410.281131084 -410.281131084 Force two-norm initial, final = 0.780802 1.00288e-11 Force max component initial, final = 0.733271 5.07446e-12 Final line search alpha, max atom move = 1 5.07446e-12 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52962 | 0.52962 | 0.52962 | 0.0 | 83.04 Neigh | 0.021042 | 0.021042 | 0.021042 | 0.0 | 3.30 Comm | 0.021029 | 0.021029 | 0.021029 | 0.0 | 3.30 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.03 Modify | 0.00071931 | 0.00071931 | 0.00071931 | 0.0 | 0.11 Other | | 0.0652 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 1069936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069936 -410.19419 -410.19419 337.12573 -0.36790961 -29.02773 1040.7728 -410.19419 0 1070000 -410.19935 -410.19935 -13.355134 -24.759983 -1.5076445 -13.797773 -410.19935 0 1070100 -410.19941 -410.19941 1.9433326 -0.51915675 1.9623145 4.3868401 -410.19941 0 1070200 -410.19941 -410.19941 -0.30606868 0.83795198 1.4697553 -3.2259133 -410.19941 0 1070300 -410.19941 -410.19941 -0.41109631 -0.65772497 -0.0051281701 -0.57043578 -410.19941 0 1070400 -410.19941 -410.19941 -0.14384979 -0.18846223 -0.073844842 -0.1692423 -410.19941 0 1070500 -410.19941 -410.19941 0.00020512761 0.0021447125 -0.0002313327 -0.001297997 -410.19941 0 1070600 -410.19941 -410.19941 6.3389023e-05 -2.6138907e-05 0.00010801937 0.00010828661 -410.19941 0 1070700 -410.19941 -410.19941 1.5983842e-07 -1.7026002e-07 -2.4524929e-08 6.7430021e-07 -410.19941 0 1070720 -410.19941 -410.19941 -6.6463094e-08 -7.5696403e-08 -4.8813657e-08 -7.4879223e-08 -410.19941 0 Loop time of 0.617901 on 1 procs for 784 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 = -410.194190105 -410.1994069 -410.1994069 Force two-norm initial, final = 0.94195 1.02024e-10 Force max component initial, final = 0.890588 6.4801e-11 Final line search alpha, max atom move = 1 6.4801e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50607 | 0.50607 | 0.50607 | 0.0 | 81.90 Neigh | 0.030672 | 0.030672 | 0.030672 | 0.0 | 4.96 Comm | 0.020777 | 0.020777 | 0.020777 | 0.0 | 3.36 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.03 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.12 Other | | 0.05951 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 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 : 1070720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070720 -410.10311 -410.10311 352.278 -84.057116 -4.0530087 1144.9441 -410.10311 0 1070800 -410.10921 -410.10921 -6.5283862 1.9213114 -8.0929881 -13.413482 -410.10921 0 1070900 -410.10926 -410.10926 -0.16413102 -4.3958308 -0.43106649 4.3345042 -410.10926 0 1071000 -410.10926 -410.10926 0.30546313 0.21559388 0.29773526 0.40306025 -410.10926 0 1071100 -410.10926 -410.10926 -0.0076827787 -0.13419481 0.10768108 0.003465389 -410.10926 0 1071200 -410.10926 -410.10926 2.6755212e-05 -0.00092444698 -0.0004626007 0.0014673133 -410.10926 0 1071300 -410.10926 -410.10926 1.2465655e-07 3.0092543e-06 6.3827153e-06 -9.018e-06 -410.10926 0 1071400 -410.10926 -410.10926 3.7773234e-08 -5.5875483e-08 -3.665568e-08 2.0585087e-07 -410.10926 0 1071500 -410.10926 -410.10926 3.2228528e-08 2.1627196e-08 4.1250279e-08 3.3808108e-08 -410.10926 0 1071565 -410.10926 -410.10926 -2.6846126e-10 5.4031739e-11 2.1903301e-10 -1.0784485e-09 -410.10926 0 Loop time of 0.645552 on 1 procs for 845 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.103113429 -410.109259028 -410.109259028 Force two-norm initial, final = 1.03841 1.85513e-12 Force max component initial, final = 0.979979 9.22879e-13 Final line search alpha, max atom move = 1 9.22879e-13 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53135 | 0.53135 | 0.53135 | 0.0 | 82.31 Neigh | 0.028763 | 0.028763 | 0.028763 | 0.0 | 4.46 Comm | 0.021534 | 0.021534 | 0.021534 | 0.0 | 3.34 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.11 Other | | 0.06303 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 1071565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071565 -410.01048 -410.01048 346.98532 -150.33664 4.3595197 1186.9331 -410.01048 0 1071600 -410.01658 -410.01658 -58.803946 17.388766 -126.349 -67.451604 -410.01658 0 1071700 -410.01685 -410.01685 -2.9292217 -0.7028759 -2.7701056 -5.3146834 -410.01685 0 1071800 -410.01685 -410.01685 -0.34472641 0.95474069 -1.3228254 -0.66609454 -410.01685 0 1071900 -410.01685 -410.01685 -0.025164744 -0.027524319 -0.031514468 -0.016455443 -410.01685 0 1072000 -410.01685 -410.01685 7.8898077e-06 1.9519476e-05 5.0042834e-05 -4.5892887e-05 -410.01685 0 1072100 -410.01685 -410.01685 2.1816928e-08 1.0139568e-08 7.782588e-08 -2.2514665e-08 -410.01685 0 1072137 -410.01685 -410.01685 9.1482517e-09 -1.2711315e-09 1.0388594e-08 1.8327293e-08 -410.01685 0 Loop time of 0.486452 on 1 procs for 572 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 = -410.01047599 -410.016851311 -410.016851311 Force two-norm initial, final = 1.08012 1.86246e-11 Force max component initial, final = 1.0162 1.56878e-11 Final line search alpha, max atom move = 1 1.56878e-11 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39154 | 0.39154 | 0.39154 | 0.0 | 80.49 Neigh | 0.030531 | 0.030531 | 0.030531 | 0.0 | 6.28 Comm | 0.016704 | 0.016704 | 0.016704 | 0.0 | 3.43 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.02 Modify | 0.00053668 | 0.00053668 | 0.00053668 | 0.0 | 0.11 Other | | 0.04703 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 1072137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072137 -409.92139 -409.92139 334.92818 -182.53319 7.4132272 1179.9045 -409.92139 0 1072200 -409.92732 -409.92732 18.433218 10.730835 42.984578 1.5842402 -409.92732 0 1072300 -409.92744 -409.92744 2.4580863 7.8493353 -1.0055074 0.53043109 -409.92744 0 1072400 -409.92744 -409.92744 0.38134327 1.1710765 -0.089675684 0.06262901 -409.92744 0 1072500 -409.92744 -409.92744 0.16024999 0.12913682 0.1067308 0.24488236 -409.92744 0 1072600 -409.92744 -409.92744 0.0011193702 -0.010398242 0.0065665701 0.0071897825 -409.92744 0 1072700 -409.92744 -409.92744 0.00017478806 0.00026199225 0.00025967176 2.7001671e-06 -409.92744 0 1072800 -409.92744 -409.92744 -6.0848835e-06 -6.0078767e-06 -6.1105651e-06 -6.1362088e-06 -409.92744 0 1072900 -409.92744 -409.92744 1.7757457e-08 -1.1234134e-07 -6.9035234e-08 2.3464895e-07 -409.92744 0 1072933 -409.92744 -409.92744 1.6267105e-09 3.3898485e-09 5.2076894e-09 -3.7174065e-09 -409.92744 0 Loop time of 0.60788 on 1 procs for 796 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.921392204 -409.9274443 -409.9274443 Force two-norm initial, final = 1.07495 8.49914e-12 Force max component initial, final = 1.01046 4.46093e-12 Final line search alpha, max atom move = 1 4.46093e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50156 | 0.50156 | 0.50156 | 0.0 | 82.51 Neigh | 0.026611 | 0.026611 | 0.026611 | 0.0 | 4.38 Comm | 0.020828 | 0.020828 | 0.020828 | 0.0 | 3.43 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.11 Other | | 0.0581 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 67 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 : 1072933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072933 -409.95494 -409.95494 -120.83887 -45.751616 78.887706 -395.65271 -409.95494 0 1073000 -409.95554 -409.95554 7.603559 9.1284975 5.2559678 8.4262116 -409.95554 0 1073100 -409.95556 -409.95556 -0.066090767 -0.1370481 0.10537027 -0.16659447 -409.95556 0 1073200 -409.95556 -409.95556 -0.32936378 -0.096807956 -0.542053 -0.34923037 -409.95556 0 1073300 -409.95556 -409.95556 -0.0094457485 -0.017675608 -0.016670058 0.0060084199 -409.95556 0 1073400 -409.95556 -409.95556 -1.4888068e-07 -5.7283492e-07 -6.0585417e-07 7.3204704e-07 -409.95556 0 1073460 -409.95556 -409.95556 -8.0725044e-08 -7.4950987e-08 -9.6225537e-08 -7.0998608e-08 -409.95556 0 Loop time of 0.428445 on 1 procs for 527 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 = -409.954938344 -409.955563252 -409.955563252 Force two-norm initial, final = 0.360844 1.21095e-10 Force max component initial, final = 0.33893 8.24155e-11 Final line search alpha, max atom move = 1 8.24155e-11 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35 | 0.35 | 0.35 | 0.0 | 81.69 Neigh | 0.022622 | 0.022622 | 0.022622 | 0.0 | 5.28 Comm | 0.014253 | 0.014253 | 0.014253 | 0.0 | 3.33 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.11 Other | | 0.04101 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 1073460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073460 -409.8692 -409.8692 309.43823 -187.2569 20.149702 1095.4219 -409.8692 0 1073500 -409.87413 -409.87413 -11.957018 -74.777681 53.221608 -14.314983 -409.87413 0 1073600 -409.87428 -409.87428 3.847266 -4.3429241 6.0527101 9.832012 -409.87428 0 1073700 -409.87428 -409.87428 -0.38245444 2.0084847 -3.2999401 0.14409213 -409.87428 0 1073800 -409.87428 -409.87428 1.8967834 3.5272297 1.0307146 1.1324061 -409.87428 0 1073900 -409.87428 -409.87428 0.033884348 -0.0033680464 0.16352063 -0.058499544 -409.87428 0 1073962 -409.87428 -409.87428 0.00029470376 -0.0010233247 0.00032596892 0.001581467 -409.87428 0 Loop time of 0.415971 on 1 procs for 502 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 = -409.869196367 -409.874283266 -409.874283266 Force two-norm initial, final = 0.998626 3.85841e-06 Force max component initial, final = 0.938276 1.35437e-06 Final line search alpha, max atom move = 1 1.35437e-06 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3255 | 0.3255 | 0.3255 | 0.0 | 78.25 Neigh | 0.036844 | 0.036844 | 0.036844 | 0.0 | 8.86 Comm | 0.01438 | 0.01438 | 0.01438 | 0.0 | 3.46 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00041962 | 0.00041962 | 0.00041962 | 0.0 | 0.10 Other | | 0.03873 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 Neighbor list builds = 87 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 : 1073962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073962 -409.79868 -409.79868 298.03434 -146.03876 28.469983 1011.6718 -409.79868 0 1074000 -409.80273 -409.80273 61.780696 39.721882 92.154171 53.466035 -409.80273 0 1074100 -409.80289 -409.80289 -3.4528101 -0.25318173 -1.5645435 -8.5407052 -409.80289 0 1074200 -409.80289 -409.80289 -0.67376681 0.22827436 -1.6153453 -0.6342295 -409.80289 0 1074300 -409.80289 -409.80289 -0.20067906 -0.10600817 -0.33703575 -0.15899326 -409.80289 0 1074400 -409.80289 -409.80289 -0.014020316 -0.072551429 0.10517109 -0.074680611 -409.80289 0 1074500 -409.80289 -409.80289 -0.011145949 0.011044414 -0.020544883 -0.023937378 -409.80289 0 1074600 -409.80289 -409.80289 -0.0036552659 -0.0085798921 -0.0018783428 -0.00050756285 -409.80289 0 1074700 -409.80289 -409.80289 -2.239379e-08 9.2948429e-09 -2.4139861e-05 2.4063384e-05 -409.80289 0 1074800 -409.80289 -409.80289 -5.7222946e-09 1.9243407e-08 -3.5661685e-08 -7.4860522e-10 -409.80289 0 1074890 -409.80289 -409.80289 2.3626876e-09 4.8146005e-10 4.7575787e-09 1.849024e-09 -409.80289 0 Loop time of 0.735038 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 = -409.798683189 -409.802893287 -409.802893287 Force two-norm initial, final = 0.917011 6.06282e-12 Force max component initial, final = 0.866775 4.07719e-12 Final line search alpha, max atom move = 1 4.07719e-12 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61136 | 0.61136 | 0.61136 | 0.0 | 83.17 Neigh | 0.025314 | 0.025314 | 0.025314 | 0.0 | 3.44 Comm | 0.024078 | 0.024078 | 0.024078 | 0.0 | 3.28 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 0.11 Other | | 0.0733 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 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 : 1074890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074890 -409.74017 -409.74017 266.0192 -106.34434 24.163779 880.23814 -409.74017 0 1074900 -409.74272 -409.74272 -14.364912 -79.222967 228.50686 -192.37863 -409.74272 0 1075000 -409.7433 -409.7433 -28.239536 -33.669273 -19.203798 -31.845538 -409.7433 0 1075100 -409.7433 -409.7433 1.5880456 2.0140424 1.1804845 1.5696097 -409.7433 0 1075200 -409.7433 -409.7433 -0.40611677 -0.63145155 -0.34760889 -0.23928987 -409.7433 0 1075300 -409.7433 -409.7433 0.057153102 0.44866737 -0.098783766 -0.1784243 -409.7433 0 1075400 -409.7433 -409.7433 0.001347383 0.001528613 0.00092198611 0.0015915498 -409.7433 0 1075500 -409.7433 -409.7433 1.6794326e-07 -7.1194571e-07 6.7263669e-07 5.4313879e-07 -409.7433 0 1075546 -409.7433 -409.7433 2.6364833e-07 5.0486135e-07 1.795229e-07 1.0656073e-07 -409.7433 0 Loop time of 0.513329 on 1 procs for 656 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.740171003 -409.743300577 -409.743300577 Force two-norm initial, final = 0.794454 1.6153e-09 Force max component initial, final = 0.754369 4.32821e-10 Final line search alpha, max atom move = 1 4.32821e-10 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42748 | 0.42748 | 0.42748 | 0.0 | 83.28 Neigh | 0.0189 | 0.0189 | 0.0189 | 0.0 | 3.68 Comm | 0.016706 | 0.016706 | 0.016706 | 0.0 | 3.25 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.03 Modify | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.11 Other | | 0.04953 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1075546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075546 -409.69362 -409.69362 215.33458 -79.620885 8.6905606 716.93407 -409.69362 0 1075600 -409.69564 -409.69564 -4.223655 -10.686029 -3.127585 1.1426487 -409.69564 0 1075700 -409.69568 -409.69568 -1.9652557 -3.3559441 -0.77184671 -1.7679762 -409.69568 0 1075800 -409.69568 -409.69568 -1.4935757 -2.1773476 -1.2574242 -1.0459553 -409.69568 0 1075900 -409.69568 -409.69568 -0.94656455 -0.3967931 -1.8003306 -0.64256998 -409.69568 0 1076000 -409.69568 -409.69568 0.090271122 0.034835595 0.31632579 -0.080348017 -409.69568 0 1076100 -409.69568 -409.69568 -0.0016203891 0.07799634 0.074321579 -0.15717909 -409.69568 0 1076200 -409.69568 -409.69568 0.19458537 0.26974211 0.085197867 0.22881615 -409.69568 0 1076300 -409.69568 -409.69568 -0.00017833396 -0.00062601109 -0.000345024 0.00043603319 -409.69568 0 1076400 -409.69568 -409.69568 -8.440306e-05 -0.00011590384 -6.9058481e-05 -6.824686e-05 -409.69568 0 1076500 -409.69568 -409.69568 -1.6747769e-06 1.6753982e-06 -4.0345426e-06 -2.6651861e-06 -409.69568 0 1076600 -409.69568 -409.69568 -3.7425287e-07 -2.8250748e-07 -3.9666428e-07 -4.4358685e-07 -409.69568 0 1076700 -409.69568 -409.69568 7.0459904e-09 7.6920346e-09 5.0543679e-09 8.3915688e-09 -409.69568 0 1076744 -409.69568 -409.69568 1.042775e-08 1.3131836e-08 -1.4241406e-10 1.829383e-08 -409.69568 0 Loop time of 0.93463 on 1 procs for 1198 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 = -409.693622378 -409.695678149 -409.695678149 Force two-norm initial, final = 0.645599 1.97403e-11 Force max component initial, final = 0.614566 1.56805e-11 Final line search alpha, max atom move = 1 1.56805e-11 Iterations, force evaluations = 1198 2396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78602 | 0.78602 | 0.78602 | 0.0 | 84.10 Neigh | 0.025752 | 0.025752 | 0.025752 | 0.0 | 2.76 Comm | 0.029561 | 0.029561 | 0.029561 | 0.0 | 3.16 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.02 Modify | 0.0011184 | 0.0011184 | 0.0011184 | 0.0 | 0.12 Other | | 0.09197 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 1076744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076744 -409.6584 -409.6584 161.84595 -53.089744 -4.695761 543.32335 -409.6584 0 1076800 -409.65955 -409.65955 9.0717021 6.1546669 6.6989752 14.361464 -409.65955 0 1076900 -409.65957 -409.65957 2.8726422 6.0562192 0.69550161 1.8662059 -409.65957 0 1077000 -409.65957 -409.65957 3.5660104 5.5369166 1.9007205 3.2603942 -409.65957 0 1077100 -409.65957 -409.65957 5.089935 19.863144 3.0070055 -7.6003448 -409.65957 0 1077200 -409.65958 -409.65958 -0.14706956 0.020281969 -0.25868344 -0.20280722 -409.65958 0 1077300 -409.65958 -409.65958 -0.16243292 -0.20403939 -0.00018407435 -0.28307529 -409.65958 0 1077400 -409.65958 -409.65958 -0.31589415 -0.31867616 -0.46106016 -0.16794612 -409.65958 0 1077500 -409.65958 -409.65958 -0.022158911 -0.0062191671 -0.03841864 -0.021838926 -409.65958 0 1077600 -409.65958 -409.65958 -4.4306104e-06 6.1960014e-05 8.4231136e-05 -0.00015948298 -409.65958 0 1077700 -409.65958 -409.65958 -3.963361e-08 -2.0426787e-07 -9.1930194e-08 1.7729723e-07 -409.65958 0 1077800 -409.65958 -409.65958 1.4918685e-08 2.1585325e-08 1.0647741e-08 1.252299e-08 -409.65958 0 1077802 -409.65958 -409.65958 -2.2793386e-09 -2.3181485e-09 -2.5805918e-09 -1.9392754e-09 -409.65958 0 Loop time of 0.788389 on 1 procs for 1058 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 = -409.658403391 -409.659576135 -409.659576135 Force two-norm initial, final = 0.488207 4.00035e-12 Force max component initial, final = 0.465837 2.21293e-12 Final line search alpha, max atom move = 1 2.21293e-12 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66903 | 0.66903 | 0.66903 | 0.0 | 84.86 Neigh | 0.016804 | 0.016804 | 0.016804 | 0.0 | 2.13 Comm | 0.024447 | 0.024447 | 0.024447 | 0.0 | 3.10 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.03 Modify | 0.00088978 | 0.00088978 | 0.00088978 | 0.0 | 0.11 Other | | 0.077 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 1077802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077802 -409.6346 -409.6346 111.04114 -25.424054 -9.1860453 367.73352 -409.6346 0 1077900 -409.63514 -409.63514 0.14619678 -0.12540779 -0.003098095 0.56709622 -409.63514 0 1078000 -409.63514 -409.63514 0.82784889 0.72004917 1.6290963 0.13440122 -409.63514 0 1078100 -409.63514 -409.63514 0.1713175 0.067583273 0.4344549 0.01191434 -409.63514 0 1078200 -409.63514 -409.63514 -0.0026151232 0.012276115 -0.0080671313 -0.012054354 -409.63514 0 1078300 -409.63514 -409.63514 -0.00014710531 -0.00012426243 -0.00013090122 -0.0001861523 -409.63514 0 1078400 -409.63514 -409.63514 -4.0526693e-08 -6.4096609e-08 -9.1203551e-10 -5.6571434e-08 -409.63514 0 1078476 -409.63514 -409.63514 8.5346155e-09 3.0624981e-09 1.3771241e-08 8.7701072e-09 -409.63514 0 Loop time of 0.504703 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 = -409.634603939 -409.635137151 -409.635137151 Force two-norm initial, final = 0.329437 1.66338e-11 Force max component initial, final = 0.315337 1.18105e-11 Final line search alpha, max atom move = 1 1.18105e-11 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42422 | 0.42422 | 0.42422 | 0.0 | 84.05 Neigh | 0.015193 | 0.015193 | 0.015193 | 0.0 | 3.01 Comm | 0.015915 | 0.015915 | 0.015915 | 0.0 | 3.15 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.11 Other | | 0.04872 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 1078476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078476 -409.62313 -409.62313 60.55944 -2.0366624 -7.7768557 191.49184 -409.62313 0 1078500 -409.62326 -409.62326 -20.261634 -34.895363 -7.6032698 -18.286268 -409.62326 0 1078600 -409.62328 -409.62328 0.84003309 0.74256272 0.5403369 1.2371996 -409.62328 0 1078700 -409.62328 -409.62328 0.11969076 0.21041648 0.069381561 0.079274251 -409.62328 0 1078800 -409.62328 -409.62328 0.2387344 -0.072953568 0.12999006 0.65916672 -409.62328 0 1078857 -409.62328 -409.62328 0.1003723 0.10287416 0.086456723 0.111786 -409.62328 0 Loop time of 0.294824 on 1 procs for 381 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 = -409.623134325 -409.623277144 -409.623277144 Force two-norm initial, final = 0.170907 0.000172682 Force max component initial, final = 0.164224 9.58665e-05 Final line search alpha, max atom move = 1 9.58665e-05 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24894 | 0.24894 | 0.24894 | 0.0 | 84.44 Neigh | 0.0070796 | 0.0070796 | 0.0070796 | 0.0 | 2.40 Comm | 0.009661 | 0.009661 | 0.009661 | 0.0 | 3.28 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.03 Modify | 0.00034332 | 0.00034332 | 0.00034332 | 0.0 | 0.12 Other | | 0.02873 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 1078857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078857 -409.62478 -409.62478 11.091468 20.426085 -4.3134222 17.161742 -409.62478 0 1078900 -409.62479 -409.62479 -0.13804332 -0.19310074 -0.10938184 -0.11164739 -409.62479 0 1079000 -409.62479 -409.62479 -0.23976634 -1.1869297 0.30841954 0.15921117 -409.62479 0 1079100 -409.62479 -409.62479 -0.087394049 0.02987849 -0.13679857 -0.15526207 -409.62479 0 1079200 -409.62479 -409.62479 -0.063108742 -0.029782973 -0.082909574 -0.076633681 -409.62479 0 1079229 -409.62479 -409.62479 -0.035501355 -0.035433684 -0.038320812 -0.032749569 -409.62479 0 Loop time of 0.268462 on 1 procs for 372 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 = -409.624779832 -409.62478971 -409.62478971 Force two-norm initial, final = 0.0264805 6.17578e-05 Force max component initial, final = 0.0175185 3.28665e-05 Final line search alpha, max atom move = 1 3.28665e-05 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2309 | 0.2309 | 0.2309 | 0.0 | 86.01 Neigh | 0.0028467 | 0.0028467 | 0.0028467 | 0.0 | 1.06 Comm | 0.0084035 | 0.0084035 | 0.0084035 | 0.0 | 3.13 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.03 Modify | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.13 Other | | 0.02589 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 1079229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079229 -409.63919 -409.63919 -39.739162 37.071209 -0.61003298 -155.67866 -409.63919 0 1079300 -409.63932 -409.63932 -0.43173558 0.32488033 1.3880071 -3.0080941 -409.63932 0 1079400 -409.63932 -409.63932 1.1398192 -1.2190767 1.7439611 2.8945734 -409.63932 0 1079500 -409.63932 -409.63932 0.036083689 0.25434867 0.097540026 -0.24363763 -409.63932 0 1079600 -409.63932 -409.63932 0.0014244811 0.025244486 0.016301206 -0.037272249 -409.63932 0 1079700 -409.63932 -409.63932 0.00032576112 2.97443e-05 0.00074660661 0.00020093246 -409.63932 0 1079800 -409.63932 -409.63932 2.4142538e-06 2.6269022e-06 2.1698839e-06 2.4459753e-06 -409.63932 0 1079876 -409.63932 -409.63932 1.2420399e-08 1.3883515e-08 5.1887672e-09 1.8188914e-08 -409.63932 0 Loop time of 0.485535 on 1 procs for 647 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 = -409.639187228 -409.639320143 -409.639320143 Force two-norm initial, final = 0.145447 2.28633e-11 Force max component initial, final = 0.133519 1.56002e-11 Final line search alpha, max atom move = 1 1.56002e-11 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41558 | 0.41558 | 0.41558 | 0.0 | 85.59 Neigh | 0.0069103 | 0.0069103 | 0.0069103 | 0.0 | 1.42 Comm | 0.014712 | 0.014712 | 0.014712 | 0.0 | 3.03 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.03 Modify | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 0.12 Other | | 0.0476 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 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 : 1079876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079876 -409.66507 -409.66507 -92.702323 49.290454 1.8601154 -329.25754 -409.66507 0 1079900 -409.66553 -409.66553 -2.2979048 -31.009478 6.8908447 17.224919 -409.66553 0 1080000 -409.66557 -409.66557 0.51720652 -2.113899 3.609547 0.055971565 -409.66557 0 1080100 -409.66557 -409.66557 -0.058725268 1.5171354 -1.1045844 -0.58872674 -409.66557 0 1080200 -409.66557 -409.66557 0.4833011 0.037722278 0.42300616 0.98917486 -409.66557 0 1080300 -409.66557 -409.66557 -0.022835068 -0.088152991 -0.067172623 0.08682041 -409.66557 0 1080400 -409.66557 -409.66557 -0.015718768 -0.013960761 -0.028140876 -0.005054667 -409.66557 0 1080500 -409.66557 -409.66557 -2.8820168e-05 1.6036346e-05 -3.1389146e-05 -7.1107704e-05 -409.66557 0 1080600 -409.66557 -409.66557 2.900776e-08 2.525383e-07 6.5704399e-07 -8.2255901e-07 -409.66557 0 1080700 -409.66557 -409.66557 -1.0944419e-08 -9.5468233e-09 -1.1307528e-08 -1.1978904e-08 -409.66557 0 1080735 -409.66557 -409.66557 3.0687958e-09 4.9075898e-09 1.6915223e-09 2.6072754e-09 -409.66557 0 Loop time of 0.657809 on 1 procs for 859 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 = -409.665066223 -409.665573194 -409.665573194 Force two-norm initial, final = 0.299766 6.14385e-12 Force max component initial, final = 0.28238 4.20834e-12 Final line search alpha, max atom move = 1 4.20834e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55646 | 0.55646 | 0.55646 | 0.0 | 84.59 Neigh | 0.01335 | 0.01335 | 0.01335 | 0.0 | 2.03 Comm | 0.02237 | 0.02237 | 0.02237 | 0.0 | 3.40 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 0.12 Other | | 0.0647 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 1080735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080735 -409.70146 -409.70146 -148.46357 64.178077 -1.7135517 -507.85522 -409.70146 0 1080800 -409.70259 -409.70259 5.0314225 0.081812976 12.615066 2.3973887 -409.70259 0 1080900 -409.70261 -409.70261 0.43572309 -0.31853431 0.67651339 0.9491902 -409.70261 0 1081000 -409.70261 -409.70261 -0.13172598 0.40455897 -1.047228 0.24749112 -409.70261 0 1081100 -409.70261 -409.70261 0.00094720926 -0.088080246 -0.086022127 0.176944 -409.70261 0 1081200 -409.70261 -409.70261 -0.0050606255 0.074856278 -0.028727033 -0.061311121 -409.70261 0 1081300 -409.70261 -409.70261 0.0019217694 -0.00064694864 -0.00093341644 0.0073456732 -409.70261 0 1081400 -409.70261 -409.70261 -6.5570658e-05 -6.1100744e-05 -9.4348838e-05 -4.1262392e-05 -409.70261 0 1081500 -409.70261 -409.70261 -1.6232956e-06 -3.1739176e-06 -4.4893555e-07 -1.2470335e-06 -409.70261 0 1081600 -409.70261 -409.70261 1.993403e-08 3.8283614e-08 5.5688996e-09 1.5949578e-08 -409.70261 0 1081660 -409.70261 -409.70261 7.4427998e-09 1.2977231e-08 2.1126175e-09 7.2385506e-09 -409.70261 0 Loop time of 0.734038 on 1 procs for 925 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.701464494 -409.702607498 -409.702607498 Force two-norm initial, final = 0.458878 1.56723e-11 Force max component initial, final = 0.43551 1.11264e-11 Final line search alpha, max atom move = 1 1.11264e-11 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61715 | 0.61715 | 0.61715 | 0.0 | 84.08 Neigh | 0.020078 | 0.020078 | 0.020078 | 0.0 | 2.74 Comm | 0.023515 | 0.023515 | 0.023515 | 0.0 | 3.20 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 0.11 Other | | 0.07232 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 1081660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081660 -409.74866 -409.74866 -210.95207 74.769037 -14.51297 -693.11228 -409.74866 0 1081700 -409.75063 -409.75063 -24.804345 -37.648155 -3.9435562 -32.821324 -409.75063 0 1081800 -409.75074 -409.75074 -6.0722782 -4.9315824 -6.2254912 -7.0597609 -409.75074 0 1081900 -409.75074 -409.75074 -2.9711216 -2.678995 -2.8653864 -3.3689834 -409.75074 0 1082000 -409.75074 -409.75074 0.019045018 -0.020437073 0.12257433 -0.045002209 -409.75074 0 1082100 -409.75074 -409.75074 -6.0334667e-05 -0.00028049561 0.00011243501 -1.2943401e-05 -409.75074 0 1082200 -409.75074 -409.75074 -8.7227702e-08 2.5734992e-07 -8.8794831e-07 3.6891529e-07 -409.75074 0 1082300 -409.75074 -409.75074 1.1153603e-08 1.3340842e-08 2.6110424e-08 -5.9904579e-09 -409.75074 0 1082337 -409.75074 -409.75074 -8.2997547e-09 -1.1109654e-08 -5.3537186e-09 -8.4358912e-09 -409.75074 0 Loop time of 0.555539 on 1 procs for 677 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.748664892 -409.750737734 -409.750737734 Force two-norm initial, final = 0.62319 1.33664e-11 Force max component initial, final = 0.594292 9.52301e-12 Final line search alpha, max atom move = 1 9.52301e-12 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4519 | 0.4519 | 0.4519 | 0.0 | 81.34 Neigh | 0.03165 | 0.03165 | 0.03165 | 0.0 | 5.70 Comm | 0.018384 | 0.018384 | 0.018384 | 0.0 | 3.31 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.11 Other | | 0.05287 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 82 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1082337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082337 -409.80786 -409.80786 -271.56884 84.209573 -30.08193 -868.83417 -409.80786 0 1082400 -409.81102 -409.81102 22.515406 2.9103661 32.292616 32.343236 -409.81102 0 1082500 -409.81109 -409.81109 0.083226687 2.3472182 0.80683914 -2.9043773 -409.81109 0 1082600 -409.81109 -409.81109 1.750829 1.8406815 2.1533851 1.2584203 -409.81109 0 1082700 -409.81109 -409.81109 0.12424525 0.12913102 0.1907446 0.052860136 -409.81109 0 1082800 -409.81109 -409.81109 0.015129847 0.038802159 0.018157627 -0.011570245 -409.81109 0 1082900 -409.81109 -409.81109 0.0046985265 0.0067259295 0.0048220563 0.0025475936 -409.81109 0 1083000 -409.81109 -409.81109 -3.8952596e-05 0.0002443431 0.0014837671 -0.001844968 -409.81109 0 1083100 -409.81109 -409.81109 2.4016457e-06 3.9696402e-06 5.8287662e-06 -2.5934693e-06 -409.81109 0 1083200 -409.81109 -409.81109 1.0476276e-08 3.3720344e-08 8.3923564e-09 -1.0683873e-08 -409.81109 0 1083263 -409.81109 -409.81109 -1.459825e-09 -2.3238095e-09 -2.3188301e-09 2.6316466e-10 -409.81109 0 Loop time of 0.727474 on 1 procs for 926 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 = -409.807857198 -409.811092337 -409.811092337 Force two-norm initial, final = 0.77937 4.35087e-12 Force max component initial, final = 0.744808 1.99135e-12 Final line search alpha, max atom move = 1 1.99135e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59905 | 0.59905 | 0.59905 | 0.0 | 82.35 Neigh | 0.035257 | 0.035257 | 0.035257 | 0.0 | 4.85 Comm | 0.024271 | 0.024271 | 0.024271 | 0.0 | 3.34 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.11 Other | | 0.06796 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 1083263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083263 -409.87963 -409.87963 -309.91575 108.81008 -35.057572 -1003.4998 -409.87963 0 1083300 -409.88372 -409.88372 80.168163 85.315479 140.44656 14.742453 -409.88372 0 1083400 -409.88401 -409.88401 6.8722835 3.80074 9.3881105 7.4279999 -409.88401 0 1083500 -409.88401 -409.88401 -0.49551928 -0.66826987 -0.96820729 0.14991931 -409.88401 0 1083600 -409.88401 -409.88401 -0.10088554 0.029950675 -0.24518602 -0.087421285 -409.88401 0 1083700 -409.88401 -409.88401 0.02649055 0.08807265 -0.13683448 0.12823348 -409.88401 0 1083800 -409.88401 -409.88401 -0.00014862115 0.0003287316 -0.00017457525 -0.0006000198 -409.88401 0 1083900 -409.88401 -409.88401 -3.3331124e-06 -3.1040542e-06 -2.8525266e-06 -4.0427565e-06 -409.88401 0 1084000 -409.88401 -409.88401 1.8867035e-08 7.5136836e-08 1.5094653e-08 -3.3630383e-08 -409.88401 0 1084061 -409.88401 -409.88401 6.1062144e-10 -1.6633438e-08 -3.8078082e-09 2.227311e-08 -409.88401 0 Loop time of 0.659159 on 1 procs for 798 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 = -409.879633148 -409.884008836 -409.884008836 Force two-norm initial, final = 0.901235 2.53957e-11 Force max component initial, final = 0.860023 1.90912e-11 Final line search alpha, max atom move = 1 1.90912e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54004 | 0.54004 | 0.54004 | 0.0 | 81.93 Neigh | 0.033206 | 0.033206 | 0.033206 | 0.0 | 5.04 Comm | 0.022761 | 0.022761 | 0.022761 | 0.0 | 3.45 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.10 Other | | 0.06233 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 1084061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084061 -409.96254 -409.96254 -321.84249 141.63391 -27.529137 -1079.6323 -409.96254 0 1084100 -409.96749 -409.96749 -47.173555 -104.96743 -29.331806 -7.2214324 -409.96749 0 1084200 -409.96778 -409.96778 -1.2115687 -1.4244526 -3.0078685 0.79761494 -409.96778 0 1084300 -409.96778 -409.96778 0.14356168 -0.46267826 0.67400591 0.21935739 -409.96778 0 1084400 -409.96778 -409.96778 0.2605368 0.68180885 0.13749621 -0.037694652 -409.96778 0 1084500 -409.96778 -409.96778 -0.010602102 -0.046963082 0.01635834 -0.0012015631 -409.96778 0 1084545 -409.96778 -409.96778 -0.00043464516 0.0097150613 0.011825518 -0.022844514 -409.96778 0 Loop time of 0.41564 on 1 procs for 484 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 = -409.962543674 -409.967780396 -409.967780396 Force two-norm initial, final = 0.973353 2.69578e-05 Force max component initial, final = 0.924995 1.9576e-05 Final line search alpha, max atom move = 1 1.9576e-05 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32429 | 0.32429 | 0.32429 | 0.0 | 78.02 Neigh | 0.038149 | 0.038149 | 0.038149 | 0.0 | 9.18 Comm | 0.014205 | 0.014205 | 0.014205 | 0.0 | 3.42 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.11 Other | | 0.03844 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 101 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 : 1084545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084545 -410.05305 -410.05305 -320.82936 157.2283 -17.718912 -1101.9975 -410.05305 0 1084600 -410.05865 -410.05865 27.966429 17.742589 24.836919 41.319779 -410.05865 0 1084700 -410.05876 -410.05876 0.77298035 0.47790854 0.61441225 1.2266203 -410.05876 0 1084800 -410.05876 -410.05876 3.0070548 5.4318802 2.5785668 1.0107174 -410.05876 0 1084900 -410.05876 -410.05876 -0.243295 -0.75413824 0.075984918 -0.051731689 -410.05876 0 1085000 -410.05876 -410.05876 -0.44577677 -0.51371868 0.17491876 -0.99853039 -410.05876 0 1085100 -410.05876 -410.05876 -0.0080252225 -0.077911503 0.022111719 0.031724116 -410.05876 0 1085103 -410.05876 -410.05876 0.13416295 0.13631213 0.04443902 0.22173771 -410.05876 0 Loop time of 0.453882 on 1 procs for 558 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.053050096 -410.058763551 -410.058763551 Force two-norm initial, final = 0.997261 0.000228806 Force max component initial, final = 0.943873 0.00018996 Final line search alpha, max atom move = 1 0.00018996 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36881 | 0.36881 | 0.36881 | 0.0 | 81.26 Neigh | 0.026734 | 0.026734 | 0.026734 | 0.0 | 5.89 Comm | 0.015025 | 0.015025 | 0.015025 | 0.0 | 3.31 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.03 Modify | 0.00050569 | 0.00050569 | 0.00050569 | 0.0 | 0.11 Other | | 0.04268 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1085103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085103 -410.1463 -410.1463 -320.30831 133.77571 -14.733688 -1079.967 -410.1463 0 1085200 -410.15205 -410.15205 -6.4674457 13.595619 -26.262914 -6.7350426 -410.15205 0 1085300 -410.15206 -410.15206 -0.37305334 0.19914547 -3.34672 2.0284146 -410.15206 0 1085400 -410.15207 -410.15207 -0.87976672 0.29038053 -3.0726087 0.14292801 -410.15207 0 1085500 -410.15207 -410.15207 -0.10889485 -0.13310819 -0.083494831 -0.11008153 -410.15207 0 1085600 -410.15207 -410.15207 -6.127039e-05 -0.0025274387 -0.00032612393 0.0026697514 -410.15207 0 1085700 -410.15207 -410.15207 -1.4734894e-05 8.3525627e-06 -1.5618596e-05 -3.6938648e-05 -410.15207 0 1085774 -410.15207 -410.15207 1.0100677e-09 9.9376767e-09 4.8283211e-09 -1.1735795e-08 -410.15207 0 Loop time of 0.548319 on 1 procs for 671 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 = -410.146303738 -410.152066015 -410.152066015 Force two-norm initial, final = 0.97768 8.82377e-11 Force max component initial, final = 0.924734 2.05351e-11 Final line search alpha, max atom move = 1 2.05351e-11 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44547 | 0.44547 | 0.44547 | 0.0 | 81.24 Neigh | 0.032871 | 0.032871 | 0.032871 | 0.0 | 5.99 Comm | 0.017926 | 0.017926 | 0.017926 | 0.0 | 3.27 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.02 Modify | 0.00095701 | 0.00095701 | 0.00095701 | 0.0 | 0.17 Other | | 0.05098 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 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 : 1085774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085774 -410.23659 -410.23659 -316.52709 76.571552 -14.115942 -1012.0369 -410.23659 0 1085800 -410.24146 -410.24146 134.74797 113.69887 73.812291 216.73274 -410.24146 0 1085900 -410.24185 -410.24185 2.5449636 -2.6561476 4.66982 5.6212185 -410.24185 0 1086000 -410.24185 -410.24185 0.85251179 -1.9155264 3.3875448 1.085517 -410.24185 0 1086100 -410.24185 -410.24185 0.074586399 0.23800987 -0.06275559 0.048504915 -410.24185 0 1086200 -410.24185 -410.24185 -0.11893149 -0.20274481 -0.27233926 0.11828961 -410.24185 0 1086300 -410.24185 -410.24185 0.0019201807 -0.0088117518 0.0046790234 0.0098932704 -410.24185 0 1086400 -410.24185 -410.24185 -4.2067586e-05 -3.7636853e-05 -3.9219485e-05 -4.934642e-05 -410.24185 0 1086500 -410.24185 -410.24185 -4.427267e-07 -1.6515223e-06 3.4014944e-06 -3.0781522e-06 -410.24185 0 1086541 -410.24185 -410.24185 6.9930993e-09 1.49891e-08 1.3797889e-08 -7.8076914e-09 -410.24185 0 Loop time of 0.612286 on 1 procs for 767 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 = -410.236587754 -410.241852173 -410.241852173 Force two-norm initial, final = 0.914083 3.23948e-11 Force max component initial, final = 0.866325 1.28248e-11 Final line search alpha, max atom move = 1 1.28248e-11 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50706 | 0.50706 | 0.50706 | 0.0 | 82.81 Neigh | 0.026047 | 0.026047 | 0.026047 | 0.0 | 4.25 Comm | 0.019538 | 0.019538 | 0.019538 | 0.0 | 3.19 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.03 Modify | 0.0011065 | 0.0011065 | 0.0011065 | 0.0 | 0.18 Other | | 0.05832 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1086541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086541 -410.31718 -410.31718 -292.94377 6.0396827 -1.9303314 -882.94066 -410.31718 0 1086600 -410.32113 -410.32113 14.262996 27.909844 33.599549 -18.720406 -410.32113 0 1086700 -410.32129 -410.32129 -3.6226994 -2.8987368 -2.2515551 -5.7178065 -410.32129 0 1086800 -410.32129 -410.32129 0.68036063 0.92325003 0.49596595 0.6218659 -410.32129 0 1086900 -410.32129 -410.32129 0.058656837 0.23804825 -0.083454735 0.021377001 -410.32129 0 1087000 -410.32129 -410.32129 0.031409648 -0.02718452 0.06481776 0.056595704 -410.32129 0 1087100 -410.32129 -410.32129 0.41076329 0.62129504 0.20437713 0.40661772 -410.32129 0 1087200 -410.32129 -410.32129 0.14532679 0.14794961 0.12507541 0.16295534 -410.32129 0 1087300 -410.32129 -410.32129 0.00059410525 -0.01040471 0.0096705418 0.0025164842 -410.32129 0 1087400 -410.32129 -410.32129 5.4765769e-06 7.6590896e-05 0.00010462314 -0.00016478431 -410.32129 0 1087500 -410.32129 -410.32129 1.5428172e-08 -8.9667283e-09 -1.3886182e-07 1.9411307e-07 -410.32129 0 1087600 -410.32129 -410.32129 -5.8003247e-09 -2.8360876e-09 -1.0428076e-08 -4.1368103e-09 -410.32129 0 1087613 -410.32129 -410.32129 -7.6502693e-09 -1.0804029e-08 -6.8050547e-09 -5.3417239e-09 -410.32129 0 Loop time of 0.855977 on 1 procs for 1072 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 = -410.31718074 -410.321294683 -410.321294683 Force two-norm initial, final = 0.796388 1.23592e-11 Force max component initial, final = 0.755613 9.24222e-12 Final line search alpha, max atom move = 1 9.24222e-12 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70265 | 0.70265 | 0.70265 | 0.0 | 82.09 Neigh | 0.044605 | 0.044605 | 0.044605 | 0.0 | 5.21 Comm | 0.028618 | 0.028618 | 0.028618 | 0.0 | 3.34 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.02 Modify | 0.00096059 | 0.00096059 | 0.00096059 | 0.0 | 0.11 Other | | 0.07893 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15637 ave 15637 max 15637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15637 Ave neighs/atom = 134.802 Neighbor list builds = 107 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1087613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087613 -410.38062 -410.38062 -238.27852 -66.010021 29.871123 -678.69667 -410.38062 0 1087700 -410.38306 -410.38306 1.7019811 2.9105117 2.5864376 -0.39100591 -410.38306 0 1087800 -410.38309 -410.38309 0.89792826 -0.8827901 1.5249256 2.0516493 -410.38309 0 1087900 -410.38309 -410.38309 -0.67370311 -0.68784734 -0.89578482 -0.43747718 -410.38309 0 1088000 -410.38309 -410.38309 -0.011871834 0.010181303 -0.012466021 -0.033330785 -410.38309 0 1088100 -410.38309 -410.38309 -0.00025242155 -0.00014806881 -0.00031916991 -0.00029002591 -410.38309 0 1088200 -410.38309 -410.38309 -3.3879211e-08 -1.6131906e-07 1.0675039e-07 -4.7068955e-08 -410.38309 0 1088279 -410.38309 -410.38309 1.1155877e-09 2.9741003e-09 1.2945437e-09 -9.2188072e-10 -410.38309 0 Loop time of 0.551345 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 = -410.380616586 -410.383094133 -410.383094133 Force two-norm initial, final = 0.616016 4.59159e-12 Force max component initial, final = 0.580682 2.54389e-12 Final line search alpha, max atom move = 1 2.54389e-12 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45295 | 0.45295 | 0.45295 | 0.0 | 82.15 Neigh | 0.026308 | 0.026308 | 0.026308 | 0.0 | 4.77 Comm | 0.018492 | 0.018492 | 0.018492 | 0.0 | 3.35 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.11 Other | | 0.05286 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 1088279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088279 -410.42022 -410.42022 -153.52116 -135.44123 78.967648 -404.08991 -410.42022 0 1088300 -410.42105 -410.42105 -5.7431779 29.659524 -14.691998 -32.197059 -410.42105 0 1088400 -410.42114 -410.42114 -2.1789332 -3.49431 -2.8822518 -0.16023791 -410.42114 0 1088500 -410.42114 -410.42114 1.5119115 1.0541497 3.3465351 0.1350499 -410.42114 0 1088600 -410.42114 -410.42114 1.0474477 1.8405448 -0.32485984 1.6266581 -410.42114 0 1088700 -410.42115 -410.42115 0.032358158 0.036842856 0.039245867 0.020985751 -410.42115 0 1088800 -410.42115 -410.42115 0.00052942057 0.0019724545 0.0002521502 -0.000636343 -410.42115 0 1088900 -410.42115 -410.42115 2.7447714e-05 5.0135319e-05 2.8088757e-05 4.1190658e-06 -410.42115 0 1088960 -410.42115 -410.42115 9.5696097e-06 1.0155082e-05 1.7640437e-05 9.1331082e-07 -410.42115 0 Loop time of 0.569862 on 1 procs for 681 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 = -410.420221764 -410.421145078 -410.421145078 Force two-norm initial, final = 0.389967 2.1812e-08 Force max component initial, final = 0.345666 1.50867e-08 Final line search alpha, max atom move = 1 1.50867e-08 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46822 | 0.46822 | 0.46822 | 0.0 | 82.16 Neigh | 0.028823 | 0.028823 | 0.028823 | 0.0 | 5.06 Comm | 0.018199 | 0.018199 | 0.018199 | 0.0 | 3.19 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.03 Modify | 0.00059843 | 0.00059843 | 0.00059843 | 0.0 | 0.11 Other | | 0.05386 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 1088960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088960 -410.43254 -410.43254 -53.684104 -199.11006 134.72789 -96.670146 -410.43254 0 1089000 -410.43264 -410.43264 1.4800247 1.3041971 1.65348 1.482397 -410.43264 0 1089100 -410.43265 -410.43265 -1.0917864 -1.0437156 -0.81734801 -1.4142955 -410.43265 0 1089200 -410.43265 -410.43265 -0.0028624445 -0.10500193 0.11010627 -0.013691669 -410.43265 0 1089300 -410.43265 -410.43265 -0.044712096 -0.056906594 -0.038804383 -0.038425312 -410.43265 0 1089400 -410.43265 -410.43265 8.745205e-06 0.0006269937 0.00034868953 -0.00094944761 -410.43265 0 1089500 -410.43265 -410.43265 3.9000529e-09 7.5375705e-08 1.8208495e-08 -8.1884042e-08 -410.43265 0 1089514 -410.43265 -410.43265 -2.7621241e-07 -3.573329e-07 -1.8848057e-07 -2.8282377e-07 -410.43265 0 Loop time of 0.428655 on 1 procs for 554 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.43253514 -410.432647544 -410.432647544 Force two-norm initial, final = 0.22516 4.42557e-10 Force max component initial, final = 0.170302 3.05663e-10 Final line search alpha, max atom move = 1 3.05663e-10 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36602 | 0.36602 | 0.36602 | 0.0 | 85.39 Neigh | 0.0068746 | 0.0068746 | 0.0068746 | 0.0 | 1.60 Comm | 0.013623 | 0.013623 | 0.013623 | 0.0 | 3.18 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.03 Modify | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.11 Other | | 0.04154 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1089514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089514 -410.41887 -410.41887 38.506989 -254.15244 183.59771 186.0757 -410.41887 0 1089600 -410.4191 -410.4191 0.71188517 -5.0623689 1.8083036 5.3897208 -410.4191 0 1089700 -410.4191 -410.4191 0.49413323 0.41438382 0.65618685 0.41182903 -410.4191 0 1089748 -410.4191 -410.4191 0.033172264 0.063446265 -0.026429862 0.062500389 -410.4191 0 Loop time of 0.202215 on 1 procs for 234 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 = -410.418872099 -410.419101819 -410.419101819 Force two-norm initial, final = 0.316873 0.00012432 Force max component initial, final = 0.217372 5.42784e-05 Final line search alpha, max atom move = 1 5.42784e-05 Iterations, force evaluations = 234 468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16634 | 0.16634 | 0.16634 | 0.0 | 82.26 Neigh | 0.0097067 | 0.0097067 | 0.0097067 | 0.0 | 4.80 Comm | 0.0065656 | 0.0065656 | 0.0065656 | 0.0 | 3.25 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.02 Modify | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.11 Other | | 0.01933 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1089748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089748 -410.38455 -410.38455 106.11185 -296.93655 215.49398 399.77811 -410.38455 0 1089800 -410.3854 -410.3854 -14.895134 -13.844372 -51.003214 20.162186 -410.3854 0 1089900 -410.38542 -410.38542 -0.041167156 -0.012992185 -0.19585449 0.085345202 -410.38542 0 1090000 -410.38542 -410.38542 -0.0052332484 -0.0056325662 -0.03394239 0.023875211 -410.38542 0 1090100 -410.38542 -410.38542 -0.0011327913 -0.0026250147 0.0021936998 -0.0029670591 -410.38542 0 1090200 -410.38542 -410.38542 -7.2362943e-07 -6.4857249e-07 -5.9955589e-07 -9.2275993e-07 -410.38542 0 1090300 -410.38542 -410.38542 -8.8991957e-09 -8.986777e-10 -1.5337242e-08 -1.0461667e-08 -410.38542 0 1090328 -410.38542 -410.38542 -2.5466357e-08 -1.8303539e-08 -1.8079555e-08 -4.0015977e-08 -410.38542 0 Loop time of 0.4689 on 1 procs for 580 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 = -410.384553006 -410.385424121 -410.385424121 Force two-norm initial, final = 0.479253 4.13815e-11 Force max component initial, final = 0.341933 3.4222e-11 Final line search alpha, max atom move = 1 3.4222e-11 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38723 | 0.38723 | 0.38723 | 0.0 | 82.58 Neigh | 0.021195 | 0.021195 | 0.021195 | 0.0 | 4.52 Comm | 0.015561 | 0.015561 | 0.015561 | 0.0 | 3.32 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.03 Modify | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.11 Other | | 0.04427 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1090328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090328 -410.33662 -410.33662 147.29284 -319.96428 226.89857 534.94423 -410.33662 0 1090400 -410.33813 -410.33813 -14.978231 -21.759295 -17.698569 -5.4768287 -410.33813 0 1090500 -410.33813 -410.33813 1.8317547 -0.76365031 2.5987659 3.6601486 -410.33813 0 1090600 -410.33813 -410.33813 0.27175597 0.45348486 -0.059850654 0.42163371 -410.33813 0 1090695 -410.33813 -410.33813 0.0013107197 0.0025195778 0.0032186386 -0.0018060574 -410.33813 0 Loop time of 0.338114 on 1 procs for 367 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 = -410.336623266 -410.338133025 -410.338133025 Force two-norm initial, final = 0.590114 1.09727e-05 Force max component initial, final = 0.457577 2.753e-06 Final line search alpha, max atom move = 1 2.753e-06 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27234 | 0.27234 | 0.27234 | 0.0 | 80.55 Neigh | 0.020191 | 0.020191 | 0.020191 | 0.0 | 5.97 Comm | 0.01136 | 0.01136 | 0.01136 | 0.0 | 3.36 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.11 Other | | 0.03379 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 1090695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090695 -410.28209 -410.28209 172.70837 -310.55943 221.43922 607.24531 -410.28209 0 1090700 -410.28347 -410.28347 -232.23253 -178.3474 -229.75941 -288.59077 -410.28347 0 1090800 -410.28394 -410.28394 -6.2183046 -3.3577816 -6.775208 -8.5219243 -410.28394 0 1090900 -410.28396 -410.28396 1.8321873 5.6607846 -0.44603674 0.28181419 -410.28396 0 1091000 -410.28396 -410.28396 1.1589471 -0.15545137 2.5512058 1.081087 -410.28396 0 1091100 -410.28396 -410.28396 -0.15963473 -0.1682754 0.17796368 -0.48859247 -410.28396 0 1091200 -410.28396 -410.28396 -0.00041355467 -0.016796775 0.0099922925 0.0055638181 -410.28396 0 1091300 -410.28396 -410.28396 4.7829273e-05 6.4270144e-05 0.00015936774 -8.0150067e-05 -410.28396 0 1091400 -410.28396 -410.28396 1.4920051e-07 3.3881913e-07 -7.5315346e-08 1.8409774e-07 -410.28396 0 1091476 -410.28396 -410.28396 3.8467993e-08 5.0507266e-08 2.3323513e-08 4.15732e-08 -410.28396 0 Loop time of 0.602613 on 1 procs for 781 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.282086496 -410.283958178 -410.283958178 Force two-norm initial, final = 0.64008 6.36128e-11 Force max component initial, final = 0.519476 4.32244e-11 Final line search alpha, max atom move = 1 4.32244e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49874 | 0.49874 | 0.49874 | 0.0 | 82.76 Neigh | 0.026417 | 0.026417 | 0.026417 | 0.0 | 4.38 Comm | 0.019882 | 0.019882 | 0.019882 | 0.0 | 3.30 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00068164 | 0.00068164 | 0.00068164 | 0.0 | 0.11 Other | | 0.05675 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 1091476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091476 -410.22718 -410.22718 192.47626 -257.71122 204.10282 631.0372 -410.22718 0 1091500 -410.22893 -410.22893 29.606445 -94.978428 71.410384 112.38738 -410.22893 0 1091600 -410.22909 -410.22909 -15.099518 -15.355157 -29.567114 -0.37628356 -410.22909 0 1091700 -410.22909 -410.22909 -1.0065495 -1.6155707 0.22986661 -1.6339445 -410.22909 0 1091800 -410.22909 -410.22909 -0.020312609 -0.020422689 -0.017976019 -0.022539121 -410.22909 0 1091900 -410.22909 -410.22909 -0.0001129678 -3.2284951e-05 -0.00021219578 -9.4422667e-05 -410.22909 0 1091915 -410.22909 -410.22909 0.00030451399 0.00026126012 0.00028240531 0.00036987653 -410.22909 0 Loop time of 0.362162 on 1 procs for 439 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 = -410.227179729 -410.229092636 -410.229092636 Force two-norm initial, final = 0.636177 4.60871e-07 Force max component initial, final = 0.539897 3.16415e-07 Final line search alpha, max atom move = 1 3.16415e-07 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29169 | 0.29169 | 0.29169 | 0.0 | 80.54 Neigh | 0.023713 | 0.023713 | 0.023713 | 0.0 | 6.55 Comm | 0.012264 | 0.012264 | 0.012264 | 0.0 | 3.39 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.03 Modify | 0.00039864 | 0.00039864 | 0.00039864 | 0.0 | 0.11 Other | | 0.034 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 1091915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091915 -410.17693 -410.17693 208.0162 -165.00065 178.24663 610.8026 -410.17693 0 1092000 -410.17861 -410.17861 9.4031425 4.3910911 8.5630482 15.255288 -410.17861 0 1092100 -410.17862 -410.17862 -0.68040783 -0.49074711 1.2094099 -2.7598863 -410.17862 0 1092200 -410.17862 -410.17862 -0.21602463 0.16161529 -0.31112725 -0.49856192 -410.17862 0 1092300 -410.17862 -410.17862 0.0063790652 -0.0027043351 0.10148535 -0.07964382 -410.17862 0 1092400 -410.17862 -410.17862 0.0051619335 0.0050207562 -0.001260727 0.011725771 -410.17862 0 1092500 -410.17862 -410.17862 -0.0023317838 -0.0017679728 -0.0028191601 -0.0024082185 -410.17862 0 1092600 -410.17862 -410.17862 0.00029145017 0.00020654091 0.00034417182 0.00032363779 -410.17862 0 1092700 -410.17862 -410.17862 9.2015398e-09 8.2769877e-09 -3.31553e-09 2.2643162e-08 -410.17862 0 1092796 -410.17862 -410.17862 8.1413169e-10 2.2035914e-09 -1.0002777e-09 1.2390814e-09 -410.17862 0 Loop time of 0.692159 on 1 procs for 881 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 = -410.17693216 -410.178619054 -410.178619054 Force two-norm initial, final = 0.58822 3.35021e-12 Force max component initial, final = 0.522659 1.88617e-12 Final line search alpha, max atom move = 1 1.88617e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57754 | 0.57754 | 0.57754 | 0.0 | 83.44 Neigh | 0.02392 | 0.02392 | 0.02392 | 0.0 | 3.46 Comm | 0.022439 | 0.022439 | 0.022439 | 0.0 | 3.24 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.02 Modify | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.11 Other | | 0.06733 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 59 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1092796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092796 -410.13496 -410.13496 210.74393 -61.121791 146.57476 546.77883 -410.13496 0 1092800 -410.13542 -410.13542 -331.35002 -385.25283 -817.2087 208.41147 -410.13542 0 1092900 -410.13623 -410.13623 1.959491 0.51510599 6.7775248 -1.4141577 -410.13623 0 1093000 -410.13624 -410.13624 -0.39511821 -0.97704693 -0.31838165 0.11007396 -410.13624 0 1093100 -410.13624 -410.13624 -0.99066242 -0.77881861 -0.86985657 -1.3233121 -410.13624 0 1093200 -410.13624 -410.13624 0.031398615 0.040668347 0.018045332 0.035482167 -410.13624 0 1093300 -410.13624 -410.13624 -0.00015721813 -2.4375188e-05 -0.00020712781 -0.00024015139 -410.13624 0 1093400 -410.13624 -410.13624 4.8717691e-08 -5.2912586e-07 7.225785e-07 -4.7299571e-08 -410.13624 0 1093436 -410.13624 -410.13624 -1.1634342e-07 -1.889097e-07 -1.0715134e-07 -5.29692e-08 -410.13624 0 Loop time of 0.511531 on 1 procs for 640 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.13496214 -410.136240542 -410.136240542 Force two-norm initial, final = 0.509226 1.9237e-10 Force max component initial, final = 0.467948 1.61712e-10 Final line search alpha, max atom move = 1 1.61712e-10 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42386 | 0.42386 | 0.42386 | 0.0 | 82.86 Neigh | 0.020177 | 0.020177 | 0.020177 | 0.0 | 3.94 Comm | 0.017276 | 0.017276 | 0.017276 | 0.0 | 3.38 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.0005765 | 0.0005765 | 0.0005765 | 0.0 | 0.11 Other | | 0.04953 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15645 ave 15645 max 15645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15645 Ave neighs/atom = 134.871 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 : 1093436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093436 -410.10351 -410.10351 190.03984 16.662503 110.61708 442.83993 -410.10351 0 1093500 -410.10429 -410.10429 -11.464352 -6.4057685 -10.815317 -17.171971 -410.10429 0 1093600 -410.1043 -410.1043 -0.16973683 -0.093833056 -0.11774688 -0.29763056 -410.1043 0 1093700 -410.1043 -410.1043 -0.15951227 -0.18697788 -0.021820403 -0.26973851 -410.1043 0 1093791 -410.1043 -410.1043 0.077681569 0.083028817 0.079257393 0.070758498 -410.1043 0 Loop time of 0.287326 on 1 procs for 355 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 = -410.103510495 -410.104303189 -410.104303189 Force two-norm initial, final = 0.407252 0.000126065 Force max component initial, final = 0.379056 7.10812e-05 Final line search alpha, max atom move = 1 7.10812e-05 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23331 | 0.23331 | 0.23331 | 0.0 | 81.20 Neigh | 0.01696 | 0.01696 | 0.01696 | 0.0 | 5.90 Comm | 0.0098553 | 0.0098553 | 0.0098553 | 0.0 | 3.43 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.11 Other | | 0.02683 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1093791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093791 -410.08368 -410.08368 139.96654 41.590161 70.092609 308.21686 -410.08368 0 1093800 -410.08395 -410.08395 -63.080438 -154.79571 -44.563478 10.117871 -410.08395 0 1093900 -410.08402 -410.08402 -0.077098141 -0.30921261 0.082056868 -0.0041386782 -410.08402 0 1094000 -410.08402 -410.08402 0.20171768 0.4122523 -0.1256333 0.31853403 -410.08402 0 1094100 -410.08402 -410.08402 0.0013019217 0.13554081 -0.001259557 -0.13037549 -410.08402 0 1094200 -410.08402 -410.08402 0.0035785645 0.0084090006 0.0023803762 -5.3683245e-05 -410.08402 0 1094300 -410.08402 -410.08402 3.1703217e-06 5.7166395e-06 2.1390882e-06 1.6552373e-06 -410.08402 0 1094400 -410.08402 -410.08402 -3.3157725e-08 -2.6480963e-07 -2.5612501e-07 4.2146147e-07 -410.08402 0 1094428 -410.08402 -410.08402 -7.9719564e-10 -4.9570221e-09 -6.1722338e-09 8.737669e-09 -410.08402 0 Loop time of 0.498923 on 1 procs for 637 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.083675035 -410.084024835 -410.084024835 Force two-norm initial, final = 0.282475 1.78891e-11 Force max component initial, final = 0.263862 7.4802e-12 Final line search alpha, max atom move = 1 7.4802e-12 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4208 | 0.4208 | 0.4208 | 0.0 | 84.34 Neigh | 0.011745 | 0.011745 | 0.011745 | 0.0 | 2.35 Comm | 0.015813 | 0.015813 | 0.015813 | 0.0 | 3.17 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.03 Modify | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.13 Other | | 0.04978 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 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 : 1094428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094428 -410.07576 -410.07576 72.092027 30.783348 27.090936 158.4018 -410.07576 0 1094500 -410.07584 -410.07584 -2.9018823 2.402426 -11.442788 0.33471541 -410.07584 0 1094600 -410.07584 -410.07584 -0.61210209 -0.53152452 -0.83201289 -0.47276886 -410.07584 0 1094700 -410.07584 -410.07584 -0.12668344 -0.12003457 -0.1697556 -0.090260162 -410.07584 0 1094800 -410.07584 -410.07584 3.2314428e-05 -0.0019126204 0.001021844 0.00098771964 -410.07584 0 1094900 -410.07584 -410.07584 -8.9938808e-07 -1.4333912e-06 -9.6541756e-07 -2.9935553e-07 -410.07584 0 1095000 -410.07584 -410.07584 2.0166772e-09 9.3977141e-10 8.6427056e-09 -3.5324453e-09 -410.07584 0 1095011 -410.07584 -410.07584 -2.3118461e-08 -3.5491995e-08 4.5066141e-09 -3.8370003e-08 -410.07584 0 Loop time of 0.444348 on 1 procs for 583 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.075764604 -410.0758378 -410.0758378 Force two-norm initial, final = 0.14317 4.54964e-11 Force max component initial, final = 0.135621 3.28516e-11 Final line search alpha, max atom move = 1 3.28516e-11 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37922 | 0.37922 | 0.37922 | 0.0 | 85.34 Neigh | 0.0066621 | 0.0066621 | 0.0066621 | 0.0 | 1.50 Comm | 0.013876 | 0.013876 | 0.013876 | 0.0 | 3.12 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.13 Other | | 0.04393 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1095011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095011 -410.07965 -410.07965 0.01149444 10.523418 -14.914541 4.4256061 -410.07965 0 1095100 -410.07968 -410.07968 -0.84079634 -0.32704448 -3.0947574 0.89941291 -410.07968 0 1095200 -410.07968 -410.07968 -0.068012154 0.001167694 -0.033850618 -0.17135354 -410.07968 0 1095300 -410.07968 -410.07968 -0.0095483967 -0.0086776526 0.016480173 -0.03644771 -410.07968 0 1095400 -410.07968 -410.07968 0.00024408301 0.024983323 -0.036054933 0.011803859 -410.07968 0 1095500 -410.07968 -410.07968 -2.2829487e-08 -5.3728281e-07 8.217212e-08 3.8662222e-07 -410.07968 0 1095518 -410.07968 -410.07968 2.0197435e-07 2.3726473e-07 1.102259e-07 2.5843242e-07 -410.07968 0 Loop time of 0.374745 on 1 procs for 507 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.07965407 -410.079679125 -410.079679125 Force two-norm initial, final = 0.0292393 3.35888e-10 Force max component initial, final = 0.0127703 2.21276e-10 Final line search alpha, max atom move = 1 2.21276e-10 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32334 | 0.32334 | 0.32334 | 0.0 | 86.28 Neigh | 0.0020609 | 0.0020609 | 0.0020609 | 0.0 | 0.55 Comm | 0.01135 | 0.01135 | 0.01135 | 0.0 | 3.03 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00043631 | 0.00043631 | 0.00043631 | 0.0 | 0.12 Other | | 0.03747 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 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 : 1095518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095518 -410.09496 -410.09496 -70.481386 -7.25893 -54.560018 -149.62521 -410.09496 0 1095600 -410.09517 -410.09517 1.2444112 1.2089857 1.7119099 0.8123381 -410.09517 0 1095700 -410.09517 -410.09517 -0.92129579 0.21138413 -0.39564986 -2.5796216 -410.09517 0 1095800 -410.09517 -410.09517 -0.13197713 -0.04674957 -0.13609338 -0.21308845 -410.09517 0 1095900 -410.09517 -410.09517 0.0036449191 0.0052751123 0.0070910936 -0.0014314485 -410.09517 0 1096000 -410.09517 -410.09517 -4.5892715e-05 0.0018431951 -0.0026033194 0.00062244616 -410.09517 0 Loop time of 0.350441 on 1 procs for 482 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 = -410.09496251 -410.095173968 -410.095173968 Force two-norm initial, final = 0.151279 2.79974e-06 Force max component initial, final = 0.128113 2.22892e-06 Final line search alpha, max atom move = 1 2.22892e-06 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29884 | 0.29884 | 0.29884 | 0.0 | 85.27 Neigh | 0.0063922 | 0.0063922 | 0.0063922 | 0.0 | 1.82 Comm | 0.011053 | 0.011053 | 0.011053 | 0.0 | 3.15 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.02 Modify | 0.00042653 | 0.00042653 | 0.00042653 | 0.0 | 0.12 Other | | 0.03366 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 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 : 1096000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096000 -410.12106 -410.12106 -125.64621 7.5376394 -89.875499 -294.60077 -410.12106 0 1096100 -410.12164 -410.12164 -4.4217312 -8.3505164 -0.20035066 -4.7143264 -410.12164 0 1096200 -410.12165 -410.12165 -1.7297876 0.18410148 -4.3948147 -0.97864961 -410.12165 0 1096300 -410.12165 -410.12165 -0.023083641 0.059931563 0.035509851 -0.16469234 -410.12165 0 1096400 -410.12165 -410.12165 0.032673984 0.041341249 0.023309926 0.033370777 -410.12165 0 1096500 -410.12165 -410.12165 4.8323891e-05 7.1825953e-05 2.4409953e-05 4.8735768e-05 -410.12165 0 1096598 -410.12165 -410.12165 -4.3031127e-08 -4.3778235e-08 -4.383759e-08 -4.1477555e-08 -410.12165 0 Loop time of 0.484345 on 1 procs for 598 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 = -410.121062656 -410.12164895 -410.12164895 Force two-norm initial, final = 0.283239 7.49447e-11 Force max component initial, final = 0.252231 3.75291e-11 Final line search alpha, max atom move = 1 3.75291e-11 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39551 | 0.39551 | 0.39551 | 0.0 | 81.66 Neigh | 0.025894 | 0.025894 | 0.025894 | 0.0 | 5.35 Comm | 0.01591 | 0.01591 | 0.01591 | 0.0 | 3.28 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.0005374 | 0.0005374 | 0.0005374 | 0.0 | 0.11 Other | | 0.04638 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 1096598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096598 -410.15695 -410.15695 -157.2068 67.692705 -120.43245 -418.88067 -410.15695 0 1096600 -410.15701 -410.15701 -46.475966 -102.75484 -76.982079 40.309022 -410.15701 0 1096700 -410.15799 -410.15799 -6.9957558 -9.1630401 -0.21514245 -11.609085 -410.15799 0 1096800 -410.158 -410.158 1.1713823 3.1025996 0.55603765 -0.14449034 -410.158 0 1096900 -410.158 -410.158 0.5424741 1.0110003 0.81724971 -0.20082765 -410.158 0 1097000 -410.158 -410.158 -0.22568022 -0.22772343 -0.2942331 -0.15508414 -410.158 0 1097100 -410.158 -410.158 -0.0042538783 -0.0052442751 -0.0049220325 -0.0025953273 -410.158 0 1097200 -410.158 -410.158 -0.00026450831 -0.00027064305 -0.00030881571 -0.00021406616 -410.158 0 1097300 -410.158 -410.158 -1.6920033e-06 8.8160509e-07 5.6136917e-07 -6.5189843e-06 -410.158 0 1097375 -410.158 -410.158 -1.8984244e-07 -1.6330272e-07 -2.2063041e-07 -1.855942e-07 -410.158 0 Loop time of 0.629911 on 1 procs for 777 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 = -410.156946013 -410.157999597 -410.157999597 Force two-norm initial, final = 0.400561 2.83837e-10 Force max component initial, final = 0.358598 1.88858e-10 Final line search alpha, max atom move = 1 1.88858e-10 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51732 | 0.51732 | 0.51732 | 0.0 | 82.13 Neigh | 0.029353 | 0.029353 | 0.029353 | 0.0 | 4.66 Comm | 0.020601 | 0.020601 | 0.020601 | 0.0 | 3.27 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.11 Other | | 0.06178 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 1097375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097375 -410.20089 -410.20089 -172.01343 146.33698 -148.07549 -514.30177 -410.20089 0 1097400 -410.20223 -410.20223 -27.09372 25.579379 -72.305417 -34.555122 -410.20223 0 1097500 -410.20239 -410.20239 0.59077954 -0.37465106 3.9806207 -1.833631 -410.20239 0 1097600 -410.2024 -410.2024 1.1330262 -0.95442046 1.2528401 3.100659 -410.2024 0 1097700 -410.2024 -410.2024 0.27883056 0.40184262 0.10202393 0.33262512 -410.2024 0 1097800 -410.2024 -410.2024 0.0067760028 0.020337994 0.019825664 -0.01983565 -410.2024 0 1097900 -410.2024 -410.2024 0.00030803731 -0.0016846525 0.00015918612 0.0024495783 -410.2024 0 1098000 -410.2024 -410.2024 2.1973334e-05 1.048063e-05 2.2973164e-05 3.2466209e-05 -410.2024 0 1098100 -410.2024 -410.2024 1.0718719e-05 1.039791e-05 1.1477517e-05 1.028073e-05 -410.2024 0 1098170 -410.2024 -410.2024 -3.6677741e-09 -1.7536181e-08 2.9267007e-09 3.6061583e-09 -410.2024 0 Loop time of 0.60155 on 1 procs for 795 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 = -410.200888181 -410.202396173 -410.202396173 Force two-norm initial, final = 0.499786 2.52002e-11 Force max component initial, final = 0.440227 1.50061e-11 Final line search alpha, max atom move = 1 1.50061e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49753 | 0.49753 | 0.49753 | 0.0 | 82.71 Neigh | 0.023507 | 0.023507 | 0.023507 | 0.0 | 3.91 Comm | 0.020192 | 0.020192 | 0.020192 | 0.0 | 3.36 Output | 0.0014887 | 0.0014887 | 0.0014887 | 0.0 | 0.25 Modify | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.12 Other | | 0.05813 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 1098170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098170 -410.25012 -410.25012 -177.08943 214.18184 -173.03842 -572.4117 -410.25012 0 1098200 -410.25184 -410.25184 -2.2259342 -6.2337612 -6.3769068 5.9328653 -410.25184 0 1098300 -410.25194 -410.25194 1.4278655 1.930357 0.95369252 1.399547 -410.25194 0 1098400 -410.25194 -410.25194 -1.5965177 -0.6090421 -1.9873339 -2.1931771 -410.25194 0 1098500 -410.25194 -410.25194 0.12743523 -0.33697261 0.32595207 0.39332625 -410.25194 0 1098600 -410.25194 -410.25194 -0.047407021 -0.048664386 -0.039700471 -0.053856206 -410.25194 0 1098601 -410.25194 -410.25194 0.0026187605 0.002730135 0.00032620909 0.0047999374 -410.25194 0 Loop time of 0.363495 on 1 procs for 431 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 = -410.25011719 -410.251943953 -410.251943953 Force two-norm initial, final = 0.56886 1.80676e-05 Force max component initial, final = 0.489893 4.73612e-06 Final line search alpha, max atom move = 1 4.73612e-06 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28894 | 0.28894 | 0.28894 | 0.0 | 79.49 Neigh | 0.027179 | 0.027179 | 0.027179 | 0.0 | 7.48 Comm | 0.012508 | 0.012508 | 0.012508 | 0.0 | 3.44 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.03 Modify | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.10 Other | | 0.0344 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 1098601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098601 -410.30046 -410.30046 -173.0461 255.2745 -193.4049 -581.00789 -410.30046 0 1098700 -410.30232 -410.30232 4.6160682 -2.079273 7.9050179 8.0224599 -410.30232 0 1098800 -410.30232 -410.30232 2.339723 2.055901 2.2821877 2.6810803 -410.30232 0 1098900 -410.30232 -410.30232 -0.052690002 -0.099855681 -0.034864887 -0.023349438 -410.30232 0 1098961 -410.30232 -410.30232 0.051783339 0.053212976 0.049470301 0.05266674 -410.30232 0 Loop time of 0.308394 on 1 procs for 360 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 = -410.300458905 -410.302322616 -410.302322616 Force two-norm initial, final = 0.591521 7.71373e-05 Force max component initial, final = 0.497171 4.55159e-05 Final line search alpha, max atom move = 1 4.55159e-05 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23901 | 0.23901 | 0.23901 | 0.0 | 77.50 Neigh | 0.029933 | 0.029933 | 0.029933 | 0.0 | 9.71 Comm | 0.010705 | 0.010705 | 0.010705 | 0.0 | 3.47 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.02 Modify | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.10 Other | | 0.02837 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 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 : 1098961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098961 -410.34615 -410.34615 -149.97569 275.21303 -204.96062 -520.17949 -410.34615 0 1099000 -410.34756 -410.34756 2.4979138 -4.4037289 10.58952 1.30795 -410.34756 0 1099100 -410.34764 -410.34764 0.95832688 1.7129052 0.64713054 0.51494493 -410.34764 0 1099200 -410.34765 -410.34765 -0.27318169 -0.99880371 0.045263185 0.13399547 -410.34765 0 1099300 -410.34765 -410.34765 -0.11727042 -0.1128344 0.022713729 -0.2616906 -410.34765 0 1099400 -410.34765 -410.34765 -9.330215e-06 -0.0003072987 0.00031452536 -3.52173e-05 -410.34765 0 1099500 -410.34765 -410.34765 2.0950074e-08 2.3178943e-08 2.8016564e-08 1.1654715e-08 -410.34765 0 1099545 -410.34765 -410.34765 -1.0989443e-09 -8.8749365e-09 2.6724003e-08 -2.11459e-08 -410.34765 0 Loop time of 0.471221 on 1 procs for 584 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 = -410.346150936 -410.347646823 -410.347646823 Force two-norm initial, final = 0.552965 3.09748e-11 Force max component initial, final = 0.44505 2.28642e-11 Final line search alpha, max atom move = 1 2.28642e-11 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37512 | 0.37512 | 0.37512 | 0.0 | 79.61 Neigh | 0.035775 | 0.035775 | 0.035775 | 0.0 | 7.59 Comm | 0.015961 | 0.015961 | 0.015961 | 0.0 | 3.39 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.11 Other | | 0.04372 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 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 : 1099545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099545 -410.38006 -410.38006 -98.812349 278.20187 -201.50289 -373.13603 -410.38006 0 1099600 -410.38083 -410.38083 -4.5005055 -3.3027786 -4.1228772 -6.0758606 -410.38083 0 1099700 -410.38085 -410.38085 -0.21355901 -0.45436453 0.38697648 -0.57328897 -410.38085 0 1099800 -410.38085 -410.38085 -0.05191961 -0.32764522 0.065321996 0.10656439 -410.38085 0 1099900 -410.38085 -410.38085 0.041397064 0.037564494 0.035543219 0.051083479 -410.38085 0 1099920 -410.38085 -410.38085 -0.000604257 -0.0072971764 0.0011941544 0.0042902511 -410.38085 0 Loop time of 0.29506 on 1 procs for 375 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 = -410.38005757 -410.380853406 -410.380853406 Force two-norm initial, final = 0.446394 1.23983e-05 Force max component initial, final = 0.319201 6.24013e-06 Final line search alpha, max atom move = 1 6.24013e-06 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24302 | 0.24302 | 0.24302 | 0.0 | 82.36 Neigh | 0.013254 | 0.013254 | 0.013254 | 0.0 | 4.49 Comm | 0.0097263 | 0.0097263 | 0.0097263 | 0.0 | 3.30 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.03 Modify | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.11 Other | | 0.02866 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1099920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099920 -410.3947 -410.3947 -18.93864 262.13242 -178.66404 -140.28429 -410.3947 0 1100000 -410.39486 -410.39486 -2.1679241 -0.86850135 -3.6273863 -2.0078847 -410.39486 0 1100100 -410.39486 -410.39486 0.7617685 1.0797368 1.3038109 -0.098242193 -410.39486 0 1100200 -410.39486 -410.39486 0.36360652 0.60993229 0.26194118 0.2189461 -410.39486 0 1100300 -410.39486 -410.39486 -0.064569104 -0.14340867 -0.078150599 0.027851958 -410.39486 0 1100400 -410.39486 -410.39486 -0.0020392421 0.024735879 -0.017819079 -0.013034526 -410.39486 0 1100430 -410.39486 -410.39486 0.01022476 0.033795208 0.0012758296 -0.0043967563 -410.39486 0 Loop time of 0.389678 on 1 procs for 510 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 = -410.394696586 -410.394864522 -410.394864522 Force two-norm initial, final = 0.299869 3.04991e-05 Force max component initial, final = 0.224222 2.89005e-05 Final line search alpha, max atom move = 1 2.89005e-05 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32434 | 0.32434 | 0.32434 | 0.0 | 83.23 Neigh | 0.013501 | 0.013501 | 0.013501 | 0.0 | 3.46 Comm | 0.012703 | 0.012703 | 0.012703 | 0.0 | 3.26 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.03 Modify | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.11 Other | | 0.03861 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 1100430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100430 -410.38441 -410.38441 78.347485 221.81049 -139.96766 153.19963 -410.38441 0 1100500 -410.38459 -410.38459 3.9603522 2.7207153 11.168584 -2.0082423 -410.38459 0 1100600 -410.38459 -410.38459 -0.40762183 -1.4067305 -0.60517677 0.78904179 -410.38459 0 1100700 -410.38459 -410.38459 -0.45188349 -0.2393158 -0.054363629 -1.061971 -410.38459 0 1100800 -410.38459 -410.38459 -0.26292332 -0.39577221 -0.16492595 -0.22807179 -410.38459 0 1100900 -410.38459 -410.38459 -0.002404119 0.0019385003 -0.0090997921 -5.1065106e-05 -410.38459 0 1101000 -410.38459 -410.38459 2.7749446e-05 7.2859134e-05 0.00029616394 -0.00028577473 -410.38459 0 1101100 -410.38459 -410.38459 8.5938168e-07 1.05989e-06 5.8669461e-07 9.3156042e-07 -410.38459 0 1101200 -410.38459 -410.38459 -1.2935099e-09 1.9145458e-08 -2.9819673e-09 -2.004402e-08 -410.38459 0 1101207 -410.38459 -410.38459 -6.3952916e-09 1.7324695e-08 -2.8450045e-08 -8.060525e-09 -410.38459 0 Loop time of 0.575977 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 = -410.38440692 -410.384594876 -410.384594876 Force two-norm initial, final = 0.2651 2.96776e-11 Force max component initial, final = 0.189728 2.434e-11 Final line search alpha, max atom move = 1 2.434e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49255 | 0.49255 | 0.49255 | 0.0 | 85.52 Neigh | 0.0057402 | 0.0057402 | 0.0057402 | 0.0 | 1.00 Comm | 0.01829 | 0.01829 | 0.01829 | 0.0 | 3.18 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.12 Other | | 0.05856 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 14 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1101207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101207 -410.34763 -410.34763 175.80566 157.19353 -93.607126 463.83056 -410.34763 0 1101300 -410.34878 -410.34878 1.1738052 -0.15235833 1.5139368 2.159837 -410.34878 0 1101400 -410.34878 -410.34878 0.5857187 -0.69379999 1.8727269 0.57822922 -410.34878 0 1101500 -410.34878 -410.34878 0.8788084 2.129406 1.2511856 -0.74416635 -410.34878 0 1101600 -410.34878 -410.34878 0.0009420116 -0.0016559245 0.0081722608 -0.0036903015 -410.34878 0 1101625 -410.34878 -410.34878 0.00059383912 0.0025821441 0.0016273895 -0.0024280162 -410.34878 0 Loop time of 0.32884 on 1 procs for 418 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.347630265 -410.348784873 -410.348784873 Force two-norm initial, final = 0.448521 1.21789e-05 Force max component initial, final = 0.396767 2.3627e-06 Final line search alpha, max atom move = 1 2.3627e-06 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26494 | 0.26494 | 0.26494 | 0.0 | 80.57 Neigh | 0.020566 | 0.020566 | 0.020566 | 0.0 | 6.25 Comm | 0.011316 | 0.011316 | 0.011316 | 0.0 | 3.44 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.10 Other | | 0.0316 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 1101625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101625 -410.28762 -410.28762 255.88116 75.02145 -49.530898 742.15292 -410.28762 0 1101700 -410.29037 -410.29037 9.3710735 30.768278 55.530355 -58.185413 -410.29037 0 1101800 -410.29039 -410.29039 -2.1469184 -3.5744925 0.48905736 -3.3553199 -410.29039 0 1101900 -410.2904 -410.2904 -0.13528292 -0.051450675 -0.20225204 -0.15214603 -410.2904 0 1102000 -410.2904 -410.2904 -0.035681702 -0.11688715 0.052266159 -0.042424113 -410.2904 0 1102100 -410.2904 -410.2904 -0.0034446907 -0.015381962 0.0011657456 0.0038821446 -410.2904 0 1102200 -410.2904 -410.2904 -0.00017600954 -0.00061945538 -0.00018002186 0.00027144862 -410.2904 0 1102300 -410.2904 -410.2904 -4.3657931e-05 -6.812563e-05 -2.3150674e-05 -3.969749e-05 -410.2904 0 1102400 -410.2904 -410.2904 -8.9661174e-08 -8.983071e-09 -1.7803255e-07 -8.1967899e-08 -410.2904 0 1102469 -410.2904 -410.2904 -1.5497059e-08 7.6596712e-09 -1.8222972e-08 -3.5927877e-08 -410.2904 0 Loop time of 0.644827 on 1 procs for 844 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 = -410.287615263 -410.29039518 -410.29039518 Force two-norm initial, final = 0.676087 3.58391e-11 Force max component initial, final = 0.634933 3.0733e-11 Final line search alpha, max atom move = 1 3.0733e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53554 | 0.53554 | 0.53554 | 0.0 | 83.05 Neigh | 0.024056 | 0.024056 | 0.024056 | 0.0 | 3.73 Comm | 0.021247 | 0.021247 | 0.021247 | 0.0 | 3.29 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00071955 | 0.00071955 | 0.00071955 | 0.0 | 0.11 Other | | 0.06312 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 1102469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102469 -410.21089 -410.21089 305.22588 -16.005291 -16.758476 948.44142 -410.21089 0 1102500 -410.2151 -410.2151 -55.365606 -79.831472 -159.60388 73.338531 -410.2151 0 1102600 -410.21527 -410.21527 -1.4602107 -1.6845227 -1.3426468 -1.3534626 -410.21527 0 1102700 -410.21527 -410.21527 -0.42356745 -0.40721306 -0.35359496 -0.50989433 -410.21527 0 1102800 -410.21527 -410.21527 -0.23417912 -0.10137002 -0.39932016 -0.20184718 -410.21527 0 1102900 -410.21527 -410.21527 1.041587 1.0907887 1.4610047 0.57296771 -410.21527 0 1103000 -410.21527 -410.21527 0.069046472 -0.1418925 0.061592691 0.28743922 -410.21527 0 1103100 -410.21527 -410.21527 0.012840771 0.0095898421 0.0083483004 0.02058417 -410.21527 0 1103200 -410.21527 -410.21527 0.0051148863 0.0057878806 0.0040067371 0.0055500412 -410.21527 0 1103254 -410.21527 -410.21527 0.0012338447 0.00060316521 0.0016583886 0.0014399802 -410.21527 0 Loop time of 0.596062 on 1 procs for 785 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 = -410.210886587 -410.215270398 -410.215270398 Force two-norm initial, final = 0.858628 1.95338e-06 Force max component initial, final = 0.811577 1.41943e-06 Final line search alpha, max atom move = 1 1.41943e-06 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49565 | 0.49565 | 0.49565 | 0.0 | 83.15 Neigh | 0.021969 | 0.021969 | 0.021969 | 0.0 | 3.69 Comm | 0.019943 | 0.019943 | 0.019943 | 0.0 | 3.35 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 0.11 Other | | 0.05769 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 1103254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103254 -410.12467 -410.12467 321.34058 -105.9131 -0.30725037 1070.2421 -410.12467 0 1103300 -410.12996 -410.12996 6.5762654 8.5399173 4.9958059 6.1930728 -410.12996 0 1103400 -410.13009 -410.13009 -2.582408 -3.8428463 -0.10517053 -3.7992071 -410.13009 0 1103500 -410.13009 -410.13009 0.89384499 3.6194897 2.5149812 -3.452936 -410.13009 0 1103600 -410.13009 -410.13009 0.24839983 0.21035152 -0.036877755 0.57172571 -410.13009 0 1103700 -410.13009 -410.13009 0.00041139523 -0.0053889511 -0.0016020464 0.0082251832 -410.13009 0 1103800 -410.13009 -410.13009 0.0048191509 0.0050299829 0.0037897477 0.005637722 -410.13009 0 1103900 -410.13009 -410.13009 4.1041621e-05 -0.0004898197 -0.00097771054 0.0015906551 -410.13009 0 1104000 -410.13009 -410.13009 2.172085e-07 -2.0791009e-05 -2.7371157e-05 4.8813792e-05 -410.13009 0 1104100 -410.13009 -410.13009 5.6923667e-09 8.0022434e-09 -1.8245077e-09 1.0899364e-08 -410.13009 0 1104112 -410.13009 -410.13009 8.8710325e-10 1.1677265e-09 -5.6503976e-10 2.058623e-09 -410.13009 0 Loop time of 0.658453 on 1 procs for 858 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 = -410.124669762 -410.130091466 -410.130091466 Force two-norm initial, final = 0.972787 2.96307e-12 Force max component initial, final = 0.916015 1.76161e-12 Final line search alpha, max atom move = 1 1.76161e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54883 | 0.54883 | 0.54883 | 0.0 | 83.35 Neigh | 0.02127 | 0.02127 | 0.02127 | 0.0 | 3.23 Comm | 0.021372 | 0.021372 | 0.021372 | 0.0 | 3.25 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.03 Modify | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.12 Other | | 0.06603 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 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 : 1104112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104112 -410.03527 -410.03527 317.70107 -176.03109 4.4305507 1124.7038 -410.03527 0 1104200 -410.04102 -410.04102 1.7561562 -2.2422592 -2.5705671 10.081295 -410.04102 0 1104300 -410.04105 -410.04105 0.47391187 -2.5216524 1.9938034 1.9495847 -410.04105 0 1104400 -410.04105 -410.04105 2.2365016 3.5352222 1.4454865 1.728796 -410.04105 0 1104500 -410.04105 -410.04105 -0.53264077 1.4799833 -1.8479597 -1.2299459 -410.04105 0 1104600 -410.04105 -410.04105 0.49250163 -0.33648225 0.18637941 1.6276077 -410.04105 0 1104700 -410.04105 -410.04105 -0.018925916 0.23373717 0.039207124 -0.32972204 -410.04105 0 1104800 -410.04105 -410.04105 -0.0027222619 -0.020989378 -0.005454441 0.018277034 -410.04105 0 1104804 -410.04105 -410.04105 0.017749585 -0.017617463 0.003392024 0.067474194 -410.04105 0 Loop time of 0.524667 on 1 procs for 692 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 = -410.035265059 -410.041054882 -410.041054882 Force two-norm initial, final = 1.02781 6.04616e-05 Force max component initial, final = 0.962867 5.7753e-05 Final line search alpha, max atom move = 1 5.7753e-05 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42981 | 0.42981 | 0.42981 | 0.0 | 81.92 Neigh | 0.028075 | 0.028075 | 0.028075 | 0.0 | 5.35 Comm | 0.017279 | 0.017279 | 0.017279 | 0.0 | 3.29 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00062132 | 0.00062132 | 0.00062132 | 0.0 | 0.12 Other | | 0.04876 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 Neighbor list builds = 71 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 : 1104804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104804 -409.94799 -409.94799 312.25 -204.09843 9.6614613 1131.187 -409.94799 0 1104900 -409.95361 -409.95361 5.2754254 4.1379101 7.7455934 3.9427727 -409.95361 0 1105000 -409.95362 -409.95362 -0.55926385 -0.60722752 -0.72776063 -0.3428034 -409.95362 0 1105100 -409.95362 -409.95362 -0.31669513 -0.21280799 -0.6691382 -0.068139199 -409.95362 0 1105200 -409.95362 -409.95362 -0.049648716 -0.13009908 -0.038443002 0.01959594 -409.95362 0 1105300 -409.95362 -409.95362 0.00079957817 0.0084482402 0.0006500218 -0.0066995275 -409.95362 0 1105306 -409.95362 -409.95362 -2.135843e-05 0.00065830465 5.2530007e-05 -0.00077490995 -409.95362 0 Loop time of 0.404182 on 1 procs for 502 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 = -409.947994598 -409.953624387 -409.953624387 Force two-norm initial, final = 1.03517 2.67166e-06 Force max component initial, final = 0.968663 6.63443e-07 Final line search alpha, max atom move = 1 6.63443e-07 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32688 | 0.32688 | 0.32688 | 0.0 | 80.87 Neigh | 0.024164 | 0.024164 | 0.024164 | 0.0 | 5.98 Comm | 0.013698 | 0.013698 | 0.013698 | 0.0 | 3.39 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.11 Other | | 0.03889 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 1105306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105306 -409.98481 -409.98481 -132.4639 -47.696672 82.578524 -432.27354 -409.98481 0 1105400 -409.98557 -409.98557 -8.0945171 -21.741029 -15.475813 12.933291 -409.98557 0 1105500 -409.98558 -409.98558 2.3786511 3.8031429 -1.1315449 4.4643554 -409.98558 0 1105600 -409.98558 -409.98558 0.7479432 0.75324429 0.18256458 1.3080207 -409.98558 0 1105700 -409.98558 -409.98558 -0.29079838 -0.62812089 -0.26002451 0.015750248 -409.98558 0 1105800 -409.98558 -409.98558 1.9790818e-05 0.0098800135 0.0027914107 -0.012612052 -409.98558 0 1105900 -409.98558 -409.98558 -0.0045916824 -0.015068111 0.019947921 -0.018654858 -409.98558 0 1106000 -409.98558 -409.98558 0.00047945775 0.0014016473 -0.0021265602 0.0021632861 -409.98558 0 1106100 -409.98558 -409.98558 2.2032849e-06 8.6049136e-07 3.6790411e-06 2.0703222e-06 -409.98558 0 1106160 -409.98558 -409.98558 -1.0148555e-08 -2.1228621e-08 -4.3770938e-09 -4.8399493e-09 -409.98558 0 Loop time of 0.663217 on 1 procs for 854 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 = -409.984809058 -409.985581867 -409.985581867 Force two-norm initial, final = 0.394228 2.5405e-11 Force max component initial, final = 0.370263 1.81813e-11 Final line search alpha, max atom move = 1 1.81813e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54404 | 0.54404 | 0.54404 | 0.0 | 82.03 Neigh | 0.03314 | 0.03314 | 0.03314 | 0.0 | 5.00 Comm | 0.022125 | 0.022125 | 0.022125 | 0.0 | 3.34 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00074768 | 0.00074768 | 0.00074768 | 0.0 | 0.11 Other | | 0.06301 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 82 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1106160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106160 -409.90086 -409.90086 295.10415 -198.41221 26.556617 1057.168 -409.90086 0 1106200 -409.90547 -409.90547 32.828662 57.880889 15.61127 24.993826 -409.90547 0 1106300 -409.90565 -409.90565 -1.0187937 0.96389249 -6.3351751 2.3149014 -409.90565 0 1106400 -409.90565 -409.90565 -0.3808178 -0.78676986 0.070768052 -0.42645159 -409.90565 0 1106500 -409.90565 -409.90565 -0.27492204 0.22220135 -0.70743761 -0.33952987 -409.90565 0 1106600 -409.90565 -409.90565 -0.00018150989 -0.0049847934 0.00022854455 0.0042117192 -409.90565 0 1106700 -409.90565 -409.90565 -0.0004276859 -0.00051714207 -0.00023398643 -0.00053192921 -409.90565 0 1106800 -409.90565 -409.90565 -7.4174888e-08 3.4854963e-07 1.4292427e-07 -7.1399856e-07 -409.90565 0 1106900 -409.90565 -409.90565 -2.4530657e-09 -1.4758287e-09 -8.6028492e-09 2.7194808e-09 -409.90565 0 1106904 -409.90565 -409.90565 -1.926243e-08 -3.6980568e-08 9.600652e-09 -3.0407374e-08 -409.90565 0 Loop time of 0.607445 on 1 procs for 744 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 = -409.900856843 -409.90565115 -409.90565115 Force two-norm initial, final = 0.967052 5.51363e-11 Force max component initial, final = 0.90541 3.16865e-11 Final line search alpha, max atom move = 1 3.16865e-11 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50186 | 0.50186 | 0.50186 | 0.0 | 82.62 Neigh | 0.02424 | 0.02424 | 0.02424 | 0.0 | 3.99 Comm | 0.019979 | 0.019979 | 0.019979 | 0.0 | 3.29 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 0.11 Other | | 0.06055 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 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 : 1106904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106904 -409.83079 -409.83079 290.95255 -149.92327 34.419298 988.36161 -409.83079 0 1107000 -409.83482 -409.83482 -17.565359 7.1732841 -16.247013 -43.622349 -409.83482 0 1107100 -409.83483 -409.83483 0.2743976 2.4268042 1.7362189 -3.3398303 -409.83483 0 1107200 -409.83483 -409.83483 0.009467452 0.0066479182 -0.12187152 0.14362596 -409.83483 0 1107300 -409.83483 -409.83483 2.424775e-05 3.3953547e-05 1.8158545e-05 2.0631157e-05 -409.83483 0 1107400 -409.83483 -409.83483 -1.4151989e-09 7.3528001e-09 -6.0236669e-08 4.8638272e-08 -409.83483 0 1107478 -409.83483 -409.83483 3.8191746e-09 5.6647686e-09 1.0266623e-09 4.7660931e-09 -409.83483 0 Loop time of 0.466909 on 1 procs for 574 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 = -409.830786236 -409.834834661 -409.834834661 Force two-norm initial, final = 0.897268 9.15243e-12 Force max component initial, final = 0.846697 4.85481e-12 Final line search alpha, max atom move = 1 4.85481e-12 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3719 | 0.3719 | 0.3719 | 0.0 | 79.65 Neigh | 0.034409 | 0.034409 | 0.034409 | 0.0 | 7.37 Comm | 0.016025 | 0.016025 | 0.016025 | 0.0 | 3.43 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00050879 | 0.00050879 | 0.00050879 | 0.0 | 0.11 Other | | 0.04396 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 89 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 : 1107478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107478 -409.77238 -409.77238 265.7043 -102.16846 29.661207 869.62016 -409.77238 0 1107500 -409.77512 -409.77512 18.264966 11.815478 7.0718146 35.907606 -409.77512 0 1107600 -409.77544 -409.77544 1.388868 3.9565362 6.0794767 -5.8694089 -409.77544 0 1107700 -409.77544 -409.77544 2.3983608 4.3211023 1.0968464 1.7771336 -409.77544 0 1107800 -409.77545 -409.77545 0.43573832 -1.4282752 1.9543051 0.78118499 -409.77545 0 1107900 -409.77545 -409.77545 -0.15521254 -0.12437257 -0.28758152 -0.053683533 -409.77545 0 1108000 -409.77545 -409.77545 0.0005135394 0.0010176618 0.0007692773 -0.00024632088 -409.77545 0 1108100 -409.77545 -409.77545 1.5006722e-06 -7.831906e-05 1.7419367e-05 6.5401709e-05 -409.77545 0 1108200 -409.77545 -409.77545 8.9917007e-07 2.0948013e-06 -6.7686755e-07 1.2795765e-06 -409.77545 0 1108299 -409.77545 -409.77545 4.6244866e-08 1.9166362e-08 6.0779199e-08 5.8789039e-08 -409.77545 0 Loop time of 0.661135 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 = -409.772380767 -409.775445394 -409.775445394 Force two-norm initial, final = 0.784803 7.5319e-11 Force max component initial, final = 0.745168 5.20934e-11 Final line search alpha, max atom move = 1 5.20934e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54491 | 0.54491 | 0.54491 | 0.0 | 82.42 Neigh | 0.028507 | 0.028507 | 0.028507 | 0.0 | 4.31 Comm | 0.021689 | 0.021689 | 0.021689 | 0.0 | 3.28 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.11 Other | | 0.06514 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 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 : 1108299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108299 -409.72593 -409.72593 218.64633 -72.211956 13.75275 714.39821 -409.72593 0 1108300 -409.72604 -409.72604 -223.01407 -299.03927 -262.28356 -107.71938 -409.72604 0 1108400 -409.72796 -409.72796 -2.0520447 4.6812895 0.29846779 -11.135892 -409.72796 0 1108500 -409.72797 -409.72797 -1.718472 -4.3550956 -0.47509926 -0.32522116 -409.72797 0 1108600 -409.72797 -409.72797 1.187442 0.82375515 0.42728992 2.3112809 -409.72797 0 1108700 -409.72797 -409.72797 0.50544662 0.88996799 -0.21722101 0.84359288 -409.72797 0 1108800 -409.72797 -409.72797 0.0046704507 -0.0065988865 -0.0018189294 0.022429168 -409.72797 0 1108900 -409.72797 -409.72797 -5.8695751e-06 -2.2356284e-05 -2.8129783e-05 3.2877342e-05 -409.72797 0 1109000 -409.72797 -409.72797 -8.3399989e-09 -5.6150776e-09 -4.9782233e-08 3.0377314e-08 -409.72797 0 1109080 -409.72797 -409.72797 -1.5699358e-08 -2.2230767e-08 -1.7219808e-08 -7.6474994e-09 -409.72797 0 Loop time of 0.618418 on 1 procs for 781 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.72592791 -409.727968026 -409.727968026 Force two-norm initial, final = 0.642613 2.82069e-11 Force max component initial, final = 0.612307 1.90591e-11 Final line search alpha, max atom move = 1 1.90591e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51062 | 0.51062 | 0.51062 | 0.0 | 82.57 Neigh | 0.025685 | 0.025685 | 0.025685 | 0.0 | 4.15 Comm | 0.020002 | 0.020002 | 0.020002 | 0.0 | 3.23 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.11 Other | | 0.06128 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 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 : 1109080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109080 -409.6909 -409.6909 164.23705 -51.098313 -0.87951666 544.68898 -409.6909 0 1109100 -409.69197 -409.69197 5.8268031 -9.8657186 33.780578 -6.4344497 -409.69197 0 1109200 -409.69206 -409.69206 -3.1166592 -0.63762223 -5.082037 -3.6303184 -409.69206 0 1109300 -409.69207 -409.69207 -1.0630492 -1.6766771 -1.8545108 0.34204029 -409.69207 0 1109400 -409.69207 -409.69207 -0.03232325 -0.013168167 -0.051388884 -0.032412699 -409.69207 0 1109500 -409.69207 -409.69207 0.00077230855 0.0011002981 0.0013776342 -0.00016100659 -409.69207 0 1109600 -409.69207 -409.69207 5.877574e-05 0.0001520437 -1.1000413e-06 2.5383558e-05 -409.69207 0 1109700 -409.69207 -409.69207 -2.3567112e-07 -2.3762219e-07 -2.1021836e-07 -2.5917282e-07 -409.69207 0 1109767 -409.69207 -409.69207 4.1942982e-08 3.4846285e-08 4.110138e-08 4.9881282e-08 -409.69207 0 Loop time of 0.506182 on 1 procs for 687 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.690895021 -409.692065175 -409.692065175 Force two-norm initial, final = 0.48889 6.66002e-11 Force max component initial, final = 0.466944 4.27589e-11 Final line search alpha, max atom move = 1 4.27589e-11 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42754 | 0.42754 | 0.42754 | 0.0 | 84.46 Neigh | 0.013185 | 0.013185 | 0.013185 | 0.0 | 2.60 Comm | 0.016022 | 0.016022 | 0.016022 | 0.0 | 3.17 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.02 Modify | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.12 Other | | 0.04873 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 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 : 1109767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109767 -409.66732 -409.66732 111.58918 -30.204047 -6.6614458 371.63302 -409.66732 0 1109800 -409.66782 -409.66782 -6.7188356 -5.2727758 -7.1534055 -7.7303255 -409.66782 0 1109900 -409.66785 -409.66785 -0.10555192 0.64236769 0.28449686 -1.2435203 -409.66785 0 1110000 -409.66785 -409.66785 -1.0703173 -0.90929857 -1.0100433 -1.29161 -409.66785 0 1110100 -409.66785 -409.66785 -0.38474758 0.0023054579 -0.99687027 -0.15967794 -409.66785 0 1110200 -409.66785 -409.66785 -0.010594746 0.021067773 0.015954064 -0.068806075 -409.66785 0 1110232 -409.66785 -409.66785 0.018371145 0.024656367 0.013629436 0.016827631 -409.66785 0 Loop time of 0.368776 on 1 procs for 465 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 = -409.667316772 -409.667849852 -409.667849852 Force two-norm initial, final = 0.332612 3.34459e-05 Force max component initial, final = 0.318637 2.1143e-05 Final line search alpha, max atom move = 1 2.1143e-05 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30837 | 0.30837 | 0.30837 | 0.0 | 83.62 Neigh | 0.012765 | 0.012765 | 0.012765 | 0.0 | 3.46 Comm | 0.011707 | 0.011707 | 0.011707 | 0.0 | 3.17 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.03 Modify | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.12 Other | | 0.03541 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1110232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110232 -409.65608 -409.65608 62.13668 -6.656721 -5.452661 198.51942 -409.65608 0 1110300 -409.65622 -409.65622 1.63702 1.8876092 1.9079693 1.1154815 -409.65622 0 1110400 -409.65622 -409.65622 -0.16042246 -1.1729737 0.20257992 0.48912644 -409.65622 0 1110500 -409.65622 -409.65622 -0.24612261 0.17149382 -0.7541984 -0.15566326 -409.65622 0 1110600 -409.65622 -409.65622 0.62145423 0.72347539 0.32264469 0.81824262 -409.65622 0 1110700 -409.65622 -409.65622 0.01306346 0.015921878 0.012744333 0.010524168 -409.65622 0 1110800 -409.65622 -409.65622 0.00027588444 0.00029782052 0.0003209765 0.00020885628 -409.65622 0 1110900 -409.65622 -409.65622 -1.633926e-07 -1.1349094e-07 1.0679382e-06 -1.444625e-06 -409.65622 0 1111000 -409.65622 -409.65622 9.4614664e-10 1.4343748e-08 3.4271646e-09 -1.4932473e-08 -409.65622 0 1111088 -409.65622 -409.65622 2.2161322e-09 1.8731376e-10 1.7410009e-10 6.2869827e-09 -409.65622 0 Loop time of 0.64101 on 1 procs for 856 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 = -409.656077793 -409.65622259 -409.65622259 Force two-norm initial, final = 0.176541 6.03247e-12 Force max component initial, final = 0.170228 5.3909e-12 Final line search alpha, max atom move = 1 5.3909e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54351 | 0.54351 | 0.54351 | 0.0 | 84.79 Neigh | 0.012701 | 0.012701 | 0.012701 | 0.0 | 1.98 Comm | 0.02008 | 0.02008 | 0.02008 | 0.0 | 3.13 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.02 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.11 Other | | 0.06387 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 1111088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111088 -409.65796 -409.65796 16.548559 23.432379 -1.2386709 27.451969 -409.65796 0 1111100 -409.65796 -409.65796 -0.1077757 0.16834707 -1.2780486 0.78637438 -409.65796 0 1111200 -409.65797 -409.65797 -1.5629768 -1.3822645 -1.7799395 -1.5267266 -409.65797 0 1111300 -409.65797 -409.65797 0.0084080704 0.034537364 0.0073462783 -0.016659431 -409.65797 0 1111400 -409.65797 -409.65797 -0.0077869938 -0.0079661892 -0.011702757 -0.0036920356 -409.65797 0 1111500 -409.65797 -409.65797 -1.7572368e-07 5.7113248e-06 1.6741199e-05 -2.2979695e-05 -409.65797 0 1111554 -409.65797 -409.65797 -7.3014572e-09 -1.2532272e-07 -9.8244343e-08 2.0166269e-07 -409.65797 0 Loop time of 0.353408 on 1 procs for 466 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.657955175 -409.65796564 -409.65796564 Force two-norm initial, final = 0.0335165 2.25024e-10 Force max component initial, final = 0.0235411 1.72934e-10 Final line search alpha, max atom move = 1 1.72934e-10 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30506 | 0.30506 | 0.30506 | 0.0 | 86.32 Neigh | 0.0014448 | 0.0014448 | 0.0014448 | 0.0 | 0.41 Comm | 0.01102 | 0.01102 | 0.01102 | 0.0 | 3.12 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.12 Other | | 0.03537 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1111554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111554 -409.67255 -409.67255 -31.803551 46.107151 2.7728815 -144.29068 -409.67255 0 1111600 -409.67267 -409.67267 3.3963214 4.1164046 -0.66505872 6.7376183 -409.67267 0 1111700 -409.67267 -409.67267 1.1998749 -0.5980735 2.010242 2.1874562 -409.67267 0 1111800 -409.67267 -409.67267 0.78085923 0.86569491 2.1048438 -0.62796099 -409.67267 0 1111900 -409.67267 -409.67267 0.51040438 1.6501204 -0.18288071 0.063973457 -409.67267 0 1112000 -409.67267 -409.67267 -0.0055429615 -0.023803417 0.0087359774 -0.0015614452 -409.67267 0 1112100 -409.67267 -409.67267 -0.0040078728 -0.004932943 -0.0035059391 -0.0035847362 -409.67267 0 1112113 -409.67267 -409.67267 0.00013385849 0.00024267968 4.4276392e-05 0.00011461941 -409.67267 0 Loop time of 0.424968 on 1 procs for 559 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.672546091 -409.672673212 -409.672673212 Force two-norm initial, final = 0.13841 4.98496e-07 Force max component initial, final = 0.123736 2.08096e-07 Final line search alpha, max atom move = 1 2.08096e-07 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35629 | 0.35629 | 0.35629 | 0.0 | 83.84 Neigh | 0.013968 | 0.013968 | 0.013968 | 0.0 | 3.29 Comm | 0.013433 | 0.013433 | 0.013433 | 0.0 | 3.16 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.03 Modify | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.12 Other | | 0.04067 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 1112113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112113 -409.69851 -409.69851 -87.067759 55.766403 3.5713642 -320.54105 -409.69851 0 1112200 -409.699 -409.699 3.8277794 -0.82307597 5.7352526 6.5711615 -409.699 0 1112300 -409.69901 -409.69901 1.1346112 0.88303621 -0.11456445 2.6353619 -409.69901 0 1112400 -409.69901 -409.69901 1.3091114 -0.6565252 1.8355283 2.748331 -409.69901 0 1112500 -409.69901 -409.69901 -0.018518099 0.0026689778 0.12480801 -0.18303129 -409.69901 0 1112590 -409.69901 -409.69901 0.0028526426 0.022449404 0.021198332 -0.035089808 -409.69901 0 Loop time of 0.399266 on 1 procs for 477 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.698509009 -409.699007744 -409.699007744 Force two-norm initial, final = 0.29346 4.13478e-05 Force max component initial, final = 0.27487 3.00914e-05 Final line search alpha, max atom move = 1 3.00914e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33141 | 0.33141 | 0.33141 | 0.0 | 83.00 Neigh | 0.014771 | 0.014771 | 0.014771 | 0.0 | 3.70 Comm | 0.013267 | 0.013267 | 0.013267 | 0.0 | 3.32 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.02 Modify | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.11 Other | | 0.0393 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 1112590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112590 -409.73494 -409.73494 -148.17007 62.155394 -2.9882287 -503.67737 -409.73494 0 1112600 -409.73586 -409.73586 20.055663 192.20632 108.28861 -240.32794 -409.73586 0 1112700 -409.73608 -409.73608 -0.81527476 -1.9057383 -0.34272454 -0.19736148 -409.73608 0 1112800 -409.73608 -409.73608 0.64295496 0.19588181 0.86350436 0.86947871 -409.73608 0 1112900 -409.73608 -409.73608 0.039680513 0.31550141 0.092598525 -0.2890584 -409.73608 0 1113000 -409.73608 -409.73608 -0.00017268453 0.0018090979 -0.0018035382 -0.00052361326 -409.73608 0 1113100 -409.73608 -409.73608 1.0130623e-05 1.2223751e-05 1.1066753e-05 7.1013633e-06 -409.73608 0 1113200 -409.73608 -409.73608 9.1006785e-08 1.0121353e-07 6.3176457e-08 1.0863036e-07 -409.73608 0 1113214 -409.73608 -409.73608 3.5785527e-09 2.3917792e-09 6.4505568e-09 1.8933219e-09 -409.73608 0 Loop time of 0.493166 on 1 procs for 624 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 = -409.734937118 -409.736079273 -409.736079273 Force two-norm initial, final = 0.455248 1.34614e-11 Force max component initial, final = 0.431875 5.53016e-12 Final line search alpha, max atom move = 1 5.53016e-12 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4096 | 0.4096 | 0.4096 | 0.0 | 83.06 Neigh | 0.019526 | 0.019526 | 0.019526 | 0.0 | 3.96 Comm | 0.016034 | 0.016034 | 0.016034 | 0.0 | 3.25 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.03 Modify | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.11 Other | | 0.04731 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 1113214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113214 -409.78221 -409.78221 -214.21347 66.756864 -18.377228 -691.02006 -409.78221 0 1113300 -409.78426 -409.78426 -4.4510532 -2.528943 -20.279903 9.4556864 -409.78426 0 1113400 -409.78428 -409.78428 -2.225195 -5.3581057 -0.44609966 -0.87137954 -409.78428 0 1113500 -409.78428 -409.78428 -0.85942266 -2.7667274 -1.0704212 1.2588806 -409.78428 0 1113600 -409.78428 -409.78428 -0.0001324484 0.0012561535 -0.0056653372 0.0040118385 -409.78428 0 1113700 -409.78428 -409.78428 -0.00019634794 0.00032081834 5.9104333e-05 -0.00096896649 -409.78428 0 1113800 -409.78428 -409.78428 -2.6209581e-08 -2.0282948e-07 -1.8273214e-07 3.0693288e-07 -409.78428 0 1113900 -409.78428 -409.78428 6.1364343e-09 -1.5829503e-08 1.1703939e-08 2.2534867e-08 -409.78428 0 1114000 -409.78428 -409.78428 5.3132809e-09 -1.8708984e-09 -6.6007804e-10 1.8470819e-08 -409.78428 0 1114051 -409.78428 -409.78428 2.1363651e-08 2.495072e-08 1.8198395e-08 2.0941838e-08 -409.78428 0 Loop time of 0.670589 on 1 procs for 837 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 = -409.782205221 -409.784279117 -409.784279117 Force two-norm initial, final = 0.620836 3.27588e-11 Force max component initial, final = 0.592427 2.13849e-11 Final line search alpha, max atom move = 1 2.13849e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56783 | 0.56783 | 0.56783 | 0.0 | 84.68 Neigh | 0.014502 | 0.014502 | 0.014502 | 0.0 | 2.16 Comm | 0.021466 | 0.021466 | 0.021466 | 0.0 | 3.20 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.03 Modify | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.12 Other | | 0.06583 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 1114051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114051 -409.8414 -409.8414 -271.66982 80.100711 -34.079047 -861.03112 -409.8414 0 1114100 -409.84447 -409.84447 9.5993364 11.626216 7.7877734 9.3840199 -409.84447 0 1114200 -409.84459 -409.84459 11.4227 17.705 8.9166419 7.6464588 -409.84459 0 1114300 -409.84459 -409.84459 0.076789577 -0.019206171 0.52852993 -0.27895503 -409.84459 0 1114400 -409.84459 -409.84459 0.010519834 0.014668423 0.036692193 -0.019801113 -409.84459 0 1114500 -409.84459 -409.84459 0.0024159649 0.0056154504 -0.0011623236 0.0027947678 -409.84459 0 1114600 -409.84459 -409.84459 4.7793713e-06 4.7563684e-06 5.0092888e-06 4.5724569e-06 -409.84459 0 1114700 -409.84459 -409.84459 -2.7221809e-07 5.9405328e-08 -7.0999515e-07 -1.6606445e-07 -409.84459 0 1114800 -409.84459 -409.84459 1.8580363e-09 1.8230512e-09 -1.6952978e-09 5.4463553e-09 -409.84459 0 1114858 -409.84459 -409.84459 -2.0259638e-09 -5.2624987e-09 -4.7527158e-09 3.9373231e-09 -409.84459 0 Loop time of 0.635884 on 1 procs for 807 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.841398044 -409.844586836 -409.844586836 Force two-norm initial, final = 0.772338 7.09611e-12 Force max component initial, final = 0.73803 4.5091e-12 Final line search alpha, max atom move = 1 4.5091e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52319 | 0.52319 | 0.52319 | 0.0 | 82.28 Neigh | 0.031147 | 0.031147 | 0.031147 | 0.0 | 4.90 Comm | 0.020912 | 0.020912 | 0.020912 | 0.0 | 3.29 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.03 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.10 Other | | 0.0598 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 1114858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114858 -409.91269 -409.91269 -302.75236 113.15256 -38.261227 -983.1484 -409.91269 0 1114900 -409.91676 -409.91676 -54.613302 -64.591708 -35.339508 -63.908691 -409.91676 0 1115000 -409.91691 -409.91691 1.4095716 2.6270531 0.19301039 1.4086512 -409.91691 0 1115100 -409.91691 -409.91691 0.13434802 0.18857807 0.17277995 0.041686057 -409.91691 0 1115180 -409.91691 -409.91691 -0.00099843571 -0.013704309 -0.017546978 0.02825598 -409.91691 0 Loop time of 0.279742 on 1 procs for 322 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.912692957 -409.916912916 -409.916912916 Force two-norm initial, final = 0.883921 5.11287e-05 Force max component initial, final = 0.842483 2.42167e-05 Final line search alpha, max atom move = 1 2.42167e-05 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21397 | 0.21397 | 0.21397 | 0.0 | 76.49 Neigh | 0.030441 | 0.030441 | 0.030441 | 0.0 | 10.88 Comm | 0.0099449 | 0.0099449 | 0.0099449 | 0.0 | 3.56 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.10 Other | | 0.02506 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 73 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1115180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115180 -409.9941 -409.9941 -307.65425 152.593 -30.459917 -1045.0958 -409.9941 0 1115200 -409.99854 -409.99854 -165.2853 -261.12626 -275.20578 40.476143 -409.99854 0 1115300 -409.99904 -409.99904 -2.964879 -5.0856621 -3.6364785 -0.17249642 -409.99904 0 1115400 -409.99904 -409.99904 -0.10218232 -1.2462506 0.95212155 -0.012417918 -409.99904 0 1115500 -409.99904 -409.99904 0.66220032 0.49090826 1.2066382 0.28905452 -409.99904 0 1115600 -409.99904 -409.99904 0.0009884041 -0.024895324 0.012012672 0.015847864 -409.99904 0 1115700 -409.99904 -409.99904 -2.6216288e-06 -1.1160203e-05 -2.1221661e-05 2.4516978e-05 -409.99904 0 1115723 -409.99904 -409.99904 -3.3828121e-08 -1.2360874e-06 -9.186878e-07 2.0532909e-06 -409.99904 0 Loop time of 0.45061 on 1 procs for 543 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 = -409.994103317 -409.999043207 -409.999043207 Force two-norm initial, final = 0.944404 3.85851e-09 Force max component initial, final = 0.895311 1.75933e-09 Final line search alpha, max atom move = 1 1.75933e-09 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36641 | 0.36641 | 0.36641 | 0.0 | 81.31 Neigh | 0.026045 | 0.026045 | 0.026045 | 0.0 | 5.78 Comm | 0.014657 | 0.014657 | 0.014657 | 0.0 | 3.25 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.03 Modify | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.11 Other | | 0.04286 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 1115723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115723 -410.08163 -410.08163 -299.82318 173.87602 -19.717285 -1053.6283 -410.08163 0 1115800 -410.08681 -410.08681 -27.087333 -14.982234 -26.183135 -40.09663 -410.08681 0 1115900 -410.08688 -410.08688 3.2054302 -0.10257726 3.1102122 6.6086556 -410.08688 0 1116000 -410.08688 -410.08688 1.1689987 0.60933813 -0.089919317 2.9875773 -410.08688 0 1116100 -410.08688 -410.08688 0.4431865 -0.085346562 1.0758878 0.33901827 -410.08688 0 1116200 -410.08688 -410.08688 0.13415506 -0.06364072 0.23275047 0.23335543 -410.08688 0 1116300 -410.08688 -410.08688 0.041547829 0.01297557 0.033180505 0.078487411 -410.08688 0 1116400 -410.08688 -410.08688 0.040198684 0.043506248 0.044183714 0.03290609 -410.08688 0 1116500 -410.08688 -410.08688 -1.0247307e-05 -0.0001199262 -9.8403674e-05 0.00018758795 -410.08688 0 1116600 -410.08688 -410.08688 -6.4327846e-08 7.1873323e-08 -1.7446071e-07 -9.0396152e-08 -410.08688 0 1116630 -410.08688 -410.08688 -2.2081804e-09 4.5424715e-08 1.3704282e-08 -6.5753538e-08 -410.08688 0 Loop time of 0.727214 on 1 procs for 907 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 = -410.081625108 -410.086882951 -410.086882951 Force two-norm initial, final = 0.956735 8.04261e-11 Force max component initial, final = 0.902365 5.63258e-11 Final line search alpha, max atom move = 1 5.63258e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59601 | 0.59601 | 0.59601 | 0.0 | 81.96 Neigh | 0.039283 | 0.039283 | 0.039283 | 0.0 | 5.40 Comm | 0.023441 | 0.023441 | 0.023441 | 0.0 | 3.22 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.11 Other | | 0.06753 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 1116630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116630 -410.17001 -410.17001 -293.30425 154.90673 -16.080064 -1018.7394 -410.17001 0 1116700 -410.17508 -410.17508 -37.109009 -21.004238 -33.03341 -57.28938 -410.17508 0 1116800 -410.17515 -410.17515 -3.2612425 -4.7036121 -6.5870657 1.5069504 -410.17515 0 1116900 -410.17515 -410.17515 -2.4123288 -3.7015895 -0.21615814 -3.3192389 -410.17515 0 1117000 -410.17515 -410.17515 -0.18550356 -0.32995122 -0.15632728 -0.070232172 -410.17515 0 1117100 -410.17515 -410.17515 0.0032459615 0.0060491348 0.004167379 -0.00047862917 -410.17515 0 1117200 -410.17515 -410.17515 -0.00039753381 -0.00052378505 -0.00050943997 -0.00015937642 -410.17515 0 1117300 -410.17515 -410.17515 4.8261457e-06 4.4249302e-06 6.8477882e-06 3.2057185e-06 -410.17515 0 1117307 -410.17515 -410.17515 -1.2749404e-07 -2.0065198e-07 5.2586562e-07 -7.0769575e-07 -410.17515 0 Loop time of 0.558289 on 1 procs for 677 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.170011672 -410.17515272 -410.17515272 Force two-norm initial, final = 0.92539 1.49151e-09 Force max component initial, final = 0.87225 6.06068e-10 Final line search alpha, max atom move = 1 6.06068e-10 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44522 | 0.44522 | 0.44522 | 0.0 | 79.75 Neigh | 0.042782 | 0.042782 | 0.042782 | 0.0 | 7.66 Comm | 0.018759 | 0.018759 | 0.018759 | 0.0 | 3.36 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.11 Other | | 0.05082 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 Neighbor list builds = 105 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1117307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117307 -410.25329 -410.25329 -286.64356 96.917418 -18.934248 -937.91384 -410.25329 0 1117400 -410.25776 -410.25776 6.4261131 1.3288486 18.574199 -0.62470869 -410.25776 0 1117500 -410.25779 -410.25779 3.2161197 6.1037349 2.9077255 0.63689881 -410.25779 0 1117600 -410.25779 -410.25779 1.593791 1.7131381 2.0555447 1.0126903 -410.25779 0 1117700 -410.25779 -410.25779 -0.088172109 -0.075306571 -0.06974627 -0.11946349 -410.25779 0 1117800 -410.25779 -410.25779 -8.4871637e-05 -0.00035531158 -0.0001412507 0.00024194737 -410.25779 0 1117900 -410.25779 -410.25779 -1.7581673e-07 -1.9179232e-06 -1.1403387e-06 2.5308117e-06 -410.25779 0 1118000 -410.25779 -410.25779 -7.0753321e-08 -9.4578395e-08 -1.3880172e-07 2.1120154e-08 -410.25779 0 1118056 -410.25779 -410.25779 2.3594387e-08 1.3970568e-08 2.0217595e-08 3.6594997e-08 -410.25779 0 Loop time of 0.623913 on 1 procs for 749 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 = -410.25328883 -410.257791391 -410.257791391 Force two-norm initial, final = 0.84855 3.78983e-11 Force max component initial, final = 0.802841 3.13312e-11 Final line search alpha, max atom move = 1 3.13312e-11 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50083 | 0.50083 | 0.50083 | 0.0 | 80.27 Neigh | 0.044391 | 0.044391 | 0.044391 | 0.0 | 7.11 Comm | 0.020607 | 0.020607 | 0.020607 | 0.0 | 3.30 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.10 Other | | 0.05729 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 108 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1118056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118056 -410.32473 -410.32473 -262.75754 20.219207 -14.860016 -793.63182 -410.32473 0 1118100 -410.3279 -410.3279 -19.398038 33.57611 15.327225 -107.09745 -410.3279 0 1118200 -410.32801 -410.32801 1.5888104 -1.7398574 0.37158608 6.1347026 -410.32801 0 1118300 -410.32801 -410.32801 -2.1048898 -2.6737968 -2.1085813 -1.5322914 -410.32801 0 1118400 -410.32802 -410.32802 -0.044992693 0.11998958 -0.53499921 0.28003154 -410.32802 0 1118500 -410.32802 -410.32802 0.11446642 0.14287235 0.19761517 0.0029117496 -410.32802 0 1118600 -410.32802 -410.32802 0.11599914 0.10864924 0.033256261 0.20609192 -410.32802 0 1118619 -410.32802 -410.32802 -0.055295305 -0.064718272 -0.063106189 -0.038061455 -410.32802 0 Loop time of 0.457527 on 1 procs for 563 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 = -410.324733362 -410.328015164 -410.328015164 Force two-norm initial, final = 0.715321 0.000103532 Force max component initial, final = 0.679172 5.53634e-05 Final line search alpha, max atom move = 1 5.53634e-05 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36929 | 0.36929 | 0.36929 | 0.0 | 80.72 Neigh | 0.031269 | 0.031269 | 0.031269 | 0.0 | 6.83 Comm | 0.014975 | 0.014975 | 0.014975 | 0.0 | 3.27 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.03 Modify | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.10 Other | | 0.0414 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 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 : 1118619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118619 -410.37717 -410.37717 -207.54629 -58.342846 7.4466259 -571.74264 -410.37717 0 1118700 -410.37889 -410.37889 -0.25799463 -0.83166651 -0.30441684 0.36209947 -410.37889 0 1118800 -410.37889 -410.37889 0.72666948 1.3603873 -0.52851758 1.3481387 -410.37889 0 1118900 -410.37889 -410.37889 0.30003586 0.41973209 0.12508089 0.3552946 -410.37889 0 1119000 -410.37889 -410.37889 0.026573738 0.10788719 0.27708224 -0.30524822 -410.37889 0 1119100 -410.37889 -410.37889 0.03387616 0.11293412 0.069176454 -0.080482097 -410.37889 0 1119200 -410.37889 -410.37889 0.0020322896 0.00054579966 0.0048609039 0.00069016542 -410.37889 0 1119300 -410.37889 -410.37889 8.9210331e-05 0.00010765164 0.00014924194 1.0737423e-05 -410.37889 0 1119400 -410.37889 -410.37889 7.2544715e-06 7.3247361e-06 7.000079e-06 7.4385992e-06 -410.37889 0 1119490 -410.37889 -410.37889 -2.7676327e-09 -4.8422267e-09 1.2957974e-09 -4.7564689e-09 -410.37889 0 Loop time of 0.67278 on 1 procs for 871 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 = -410.377167197 -410.378894024 -410.378894024 Force two-norm initial, final = 0.518061 6.96242e-12 Force max component initial, final = 0.489178 4.14198e-12 Final line search alpha, max atom move = 1 4.14198e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57239 | 0.57239 | 0.57239 | 0.0 | 85.08 Neigh | 0.01195 | 0.01195 | 0.01195 | 0.0 | 1.78 Comm | 0.02073 | 0.02073 | 0.02073 | 0.0 | 3.08 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.02 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.11 Other | | 0.06681 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 1119490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119490 -410.40465 -410.40465 -122.4045 -131.60353 48.090111 -283.70008 -410.40465 0 1119500 -410.40502 -410.40502 -44.845151 27.929767 -174.93773 12.472507 -410.40502 0 1119600 -410.40511 -410.40511 4.0624129 -0.83095232 8.0721963 4.9459946 -410.40511 0 1119700 -410.40511 -410.40511 1.6812162 3.5809655 -0.11277877 1.5754617 -410.40511 0 1119800 -410.40511 -410.40511 1.6601301 -0.7046647 2.436123 3.2489321 -410.40511 0 1119900 -410.40511 -410.40511 -0.90698285 -0.55356757 -1.1946474 -0.97273363 -410.40511 0 1120000 -410.40511 -410.40511 -0.064171971 -0.17390228 0.0062737819 -0.024887411 -410.40511 0 1120100 -410.40511 -410.40511 -0.0017312488 -0.001992231 -0.001728564 -0.0014729514 -410.40511 0 1120200 -410.40511 -410.40511 -1.7388191e-05 -0.0012524722 0.0010846895 0.00011561819 -410.40511 0 1120300 -410.40511 -410.40511 -6.4130614e-08 -4.7737493e-07 3.0940422e-07 -2.4421129e-08 -410.40511 0 1120336 -410.40511 -410.40511 -1.1904683e-08 -1.8917026e-08 -1.2725213e-08 -4.0718093e-09 -410.40511 0 Loop time of 0.671409 on 1 procs for 846 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 = -410.404652918 -410.405114393 -410.405114393 Force two-norm initial, final = 0.28371 2.87861e-11 Force max component initial, final = 0.242691 1.61816e-11 Final line search alpha, max atom move = 1 1.61816e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57071 | 0.57071 | 0.57071 | 0.0 | 85.00 Neigh | 0.013489 | 0.013489 | 0.013489 | 0.0 | 2.01 Comm | 0.022347 | 0.022347 | 0.022347 | 0.0 | 3.33 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.11 Other | | 0.06397 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1120336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120336 -410.40495 -410.40495 -24.203806 -196.07151 97.627343 25.832748 -410.40495 0 1120400 -410.40501 -410.40501 0.0288438 0.98072647 -0.095069294 -0.79912577 -410.40501 0 1120500 -410.40501 -410.40501 0.057959611 -0.18738143 0.26434845 0.096911814 -410.40501 0 1120600 -410.40501 -410.40501 0.023404472 0.025718574 0.012816276 0.031678565 -410.40501 0 1120700 -410.40501 -410.40501 0.00096431608 0.0042275 0.0030520139 -0.0043865657 -410.40501 0 1120800 -410.40501 -410.40501 -1.068237e-08 -4.5410016e-08 3.9069568e-08 -2.5706662e-08 -410.40501 0 1120833 -410.40501 -410.40501 -1.1842146e-08 -3.0703954e-08 -4.5378589e-09 -2.8462464e-10 -410.40501 0 Loop time of 0.376263 on 1 procs for 497 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 = -410.404952828 -410.405007829 -410.405007829 Force two-norm initial, final = 0.190309 3.73292e-11 Force max component initial, final = 0.167713 2.62666e-11 Final line search alpha, max atom move = 1 2.62666e-11 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32304 | 0.32304 | 0.32304 | 0.0 | 85.86 Neigh | 0.0047956 | 0.0047956 | 0.0047956 | 0.0 | 1.27 Comm | 0.011501 | 0.011501 | 0.011501 | 0.0 | 3.06 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00042653 | 0.00042653 | 0.00042653 | 0.0 | 0.11 Other | | 0.03642 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 1120833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120833 -410.38065 -410.38065 63.622581 -249.56747 143.1445 297.29072 -410.38065 0 1120900 -410.38114 -410.38114 1.7545385 7.987129 -6.9131236 4.18961 -410.38114 0 1121000 -410.38114 -410.38114 1.836285 0.43107127 1.8707884 3.2069954 -410.38114 0 1121100 -410.38115 -410.38115 0.62371284 1.2873122 0.53435911 0.049467193 -410.38115 0 1121200 -410.38115 -410.38115 1.4370757 1.3555266 2.426054 0.52964658 -410.38115 0 1121300 -410.38115 -410.38115 -0.0093776223 -0.066136924 -0.1472926 0.18529666 -410.38115 0 1121330 -410.38115 -410.38115 -0.17698843 -0.18189254 -0.2644582 -0.084614565 -410.38115 0 Loop time of 0.381935 on 1 procs for 497 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 = -410.380648306 -410.381145935 -410.381145935 Force two-norm initial, final = 0.364817 0.000288133 Force max component initial, final = 0.254289 0.000226188 Final line search alpha, max atom move = 1 0.000226188 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32248 | 0.32248 | 0.32248 | 0.0 | 84.43 Neigh | 0.010416 | 0.010416 | 0.010416 | 0.0 | 2.73 Comm | 0.012075 | 0.012075 | 0.012075 | 0.0 | 3.16 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 0.11 Other | | 0.03646 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1121330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121330 -410.3378 -410.3378 125.84567 -289.07057 174.44517 492.16241 -410.3378 0 1121400 -410.33907 -410.33907 10.053593 6.3373265 5.8505661 17.972887 -410.33907 0 1121500 -410.33908 -410.33908 -0.070496318 -0.0064820436 0.13228941 -0.33729632 -410.33908 0 1121552 -410.33908 -410.33908 0.082462987 0.060387055 0.10264368 0.084358223 -410.33908 0 Loop time of 0.193587 on 1 procs for 222 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 = -410.337802544 -410.339080365 -410.339080365 Force two-norm initial, final = 0.531497 0.000191781 Force max component initial, final = 0.420993 8.77972e-05 Final line search alpha, max atom move = 1 8.77972e-05 Iterations, force evaluations = 222 444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15448 | 0.15448 | 0.15448 | 0.0 | 79.80 Neigh | 0.014118 | 0.014118 | 0.014118 | 0.0 | 7.29 Comm | 0.0064871 | 0.0064871 | 0.0064871 | 0.0 | 3.35 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.02 Modify | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.10 Other | | 0.01826 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 1121552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121552 -410.2836 -410.2836 164.09895 -306.26884 188.37316 610.19252 -410.2836 0 1121600 -410.28547 -410.28547 -5.3816246 -3.7508747 -3.6955267 -8.6984724 -410.28547 0 1121700 -410.28551 -410.28551 1.5149647 4.9514631 2.0778731 -2.4844423 -410.28551 0 1121800 -410.28551 -410.28551 -0.42991597 -0.1407687 -0.90099823 -0.24798097 -410.28551 0 1121900 -410.28551 -410.28551 0.038041845 -0.040839728 0.020606903 0.13435836 -410.28551 0 1121997 -410.28551 -410.28551 -1.5130349e-05 -2.7527001e-05 -3.6548415e-05 1.8684367e-05 -410.28551 0 Loop time of 0.353332 on 1 procs for 445 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.283603821 -410.285513194 -410.285513194 Force two-norm initial, final = 0.633292 8.55923e-08 Force max component initial, final = 0.522003 3.12659e-08 Final line search alpha, max atom move = 1 3.12659e-08 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29007 | 0.29007 | 0.29007 | 0.0 | 82.09 Neigh | 0.018242 | 0.018242 | 0.018242 | 0.0 | 5.16 Comm | 0.011616 | 0.011616 | 0.011616 | 0.0 | 3.29 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.11 Other | | 0.03295 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 1121997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121997 -410.22487 -410.22487 187.53772 -291.71873 185.92417 668.40772 -410.22487 0 1122000 -410.22529 -410.22529 199.67502 216.75859 -289.396 671.66247 -410.22529 0 1122100 -410.22707 -410.22707 0.46172354 -0.73108925 2.1581439 -0.041884046 -410.22707 0 1122200 -410.22707 -410.22707 -0.91134273 -1.5147506 -3.3094524 2.0901748 -410.22707 0 1122300 -410.22707 -410.22707 -0.47769107 -0.62280061 -0.2833316 -0.52694101 -410.22707 0 1122400 -410.22707 -410.22707 -0.041996745 -0.019487873 -0.073162609 -0.033339753 -410.22707 0 1122500 -410.22707 -410.22707 1.2707354e-06 -4.6545054e-05 -2.8315211e-05 7.8672472e-05 -410.22707 0 1122600 -410.22707 -410.22707 -1.257677e-06 -1.2076321e-06 -1.3448057e-06 -1.220593e-06 -410.22707 0 1122700 -410.22707 -410.22707 3.4089568e-08 4.3093649e-08 5.3189625e-08 5.985429e-09 -410.22707 0 1122750 -410.22707 -410.22707 1.4360157e-08 -2.8958464e-08 2.2871846e-08 4.9167089e-08 -410.22707 0 Loop time of 0.582909 on 1 procs for 753 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 = -410.224872843 -410.227072379 -410.227072379 Force two-norm initial, final = 0.674019 5.99512e-11 Force max component initial, final = 0.571874 4.20598e-11 Final line search alpha, max atom move = 1 4.20598e-11 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48535 | 0.48535 | 0.48535 | 0.0 | 83.26 Neigh | 0.023099 | 0.023099 | 0.023099 | 0.0 | 3.96 Comm | 0.018892 | 0.018892 | 0.018892 | 0.0 | 3.24 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.03 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.11 Other | | 0.0548 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 1122750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122750 -410.16753 -410.16753 205.80353 -234.95993 173.22368 679.14685 -410.16753 0 1122800 -410.1696 -410.1696 -10.281043 -22.762697 15.122607 -23.203038 -410.1696 0 1122900 -410.16968 -410.16968 1.0896159 -0.12205514 0.68862861 2.7022744 -410.16968 0 1123000 -410.16968 -410.16968 0.6507236 -0.23488138 1.7126656 0.47438659 -410.16968 0 1123100 -410.16968 -410.16968 1.9677895 1.8309363 3.0649489 1.0074832 -410.16968 0 1123200 -410.16968 -410.16968 0.019140266 0.01370489 0.02921239 0.014503518 -410.16968 0 1123300 -410.16968 -410.16968 0.0054189343 0.0054516893 0.0053546634 0.0054504501 -410.16968 0 1123400 -410.16968 -410.16968 0.00014109022 6.7029031e-05 8.0914962e-05 0.00027532667 -410.16968 0 1123500 -410.16968 -410.16968 6.172204e-06 8.3020073e-06 7.7872375e-06 2.4273672e-06 -410.16968 0 1123534 -410.16968 -410.16968 2.0703715e-08 1.0738205e-07 1.2387395e-07 -1.6914486e-07 -410.16968 0 Loop time of 0.622045 on 1 procs for 784 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 = -410.167532656 -410.169683604 -410.169683604 Force two-norm initial, final = 0.662311 2.05644e-10 Force max component initial, final = 0.581143 1.44718e-10 Final line search alpha, max atom move = 1 1.44718e-10 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51624 | 0.51624 | 0.51624 | 0.0 | 82.99 Neigh | 0.024518 | 0.024518 | 0.024518 | 0.0 | 3.94 Comm | 0.020716 | 0.020716 | 0.020716 | 0.0 | 3.33 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.11 Other | | 0.05975 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 1123534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123534 -410.11623 -410.11623 218.47957 -142.81199 153.19561 645.05509 -410.11623 0 1123600 -410.11805 -410.11805 -26.593115 -38.497971 -9.6853711 -31.596001 -410.11805 0 1123700 -410.11807 -410.11807 0.0185904 -0.007943539 -0.33649917 0.40021391 -410.11807 0 1123800 -410.11807 -410.11807 0.23263948 0.18493392 0.16575782 0.34722669 -410.11807 0 1123900 -410.11807 -410.11807 0.027759272 0.027950105 0.026336423 0.028991289 -410.11807 0 1124000 -410.11807 -410.11807 -6.3031271e-05 -3.2243141e-05 -0.00018939997 3.2549294e-05 -410.11807 0 1124042 -410.11807 -410.11807 -1.5325702e-05 -4.7702181e-05 -4.9110684e-05 5.0835759e-05 -410.11807 0 Loop time of 0.415016 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 = -410.116232986 -410.118069685 -410.118069685 Force two-norm initial, final = 0.607602 1.43758e-07 Force max component initial, final = 0.552058 4.35029e-08 Final line search alpha, max atom move = 1 4.35029e-08 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34183 | 0.34183 | 0.34183 | 0.0 | 82.37 Neigh | 0.01904 | 0.01904 | 0.01904 | 0.0 | 4.59 Comm | 0.013663 | 0.013663 | 0.013663 | 0.0 | 3.29 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.11 Other | | 0.03994 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 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 : 1124042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124042 -410.07417 -410.07417 214.80803 -48.462279 126.71189 566.17447 -410.07417 0 1124100 -410.07549 -410.07549 1.1858649 33.287512 -13.061762 -16.668155 -410.07549 0 1124200 -410.07552 -410.07552 1.5334926 -0.77252496 1.1165543 4.2564486 -410.07552 0 1124300 -410.07552 -410.07552 0.025436518 -0.015658374 0.0098800794 0.08208785 -410.07552 0 1124400 -410.07552 -410.07552 6.5124136e-05 0.0024048177 -0.0020573737 -0.00015207159 -410.07552 0 1124404 -410.07552 -410.07552 -5.6674589e-05 -0.0065356193 -0.0066281907 0.012993786 -410.07552 0 Loop time of 0.314776 on 1 procs for 362 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 = -410.074174609 -410.075523612 -410.075523612 Force two-norm initial, final = 0.520974 1.38979e-05 Force max component initial, final = 0.484632 1.11218e-05 Final line search alpha, max atom move = 1 1.11218e-05 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24615 | 0.24615 | 0.24615 | 0.0 | 78.20 Neigh | 0.027703 | 0.027703 | 0.027703 | 0.0 | 8.80 Comm | 0.010665 | 0.010665 | 0.010665 | 0.0 | 3.39 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.03 Modify | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.10 Other | | 0.02985 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15637 ave 15637 max 15637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15637 Ave neighs/atom = 134.802 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 : 1124404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124404 -410.04319 -410.04319 185.03695 11.638263 94.479164 448.99342 -410.04319 0 1124500 -410.04399 -410.04399 -9.9994356 -18.912064 -8.8335621 -2.2526811 -410.04399 0 1124600 -410.04399 -410.04399 -0.021699396 0.095249755 -0.10530005 -0.055047898 -410.04399 0 1124700 -410.04399 -410.04399 -0.0021477326 -0.00056292722 -0.009943909 0.0040636384 -410.04399 0 1124764 -410.04399 -410.04399 -0.00012446246 -0.00011700698 -0.00013260657 -0.00012377382 -410.04399 0 Loop time of 0.28561 on 1 procs for 360 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 = -410.04318598 -410.043991515 -410.043991515 Force two-norm initial, final = 0.409391 1.98989e-07 Force max component initial, final = 0.384393 1.13545e-07 Final line search alpha, max atom move = 1 1.13545e-07 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23424 | 0.23424 | 0.23424 | 0.0 | 82.01 Neigh | 0.015393 | 0.015393 | 0.015393 | 0.0 | 5.39 Comm | 0.0092978 | 0.0092978 | 0.0092978 | 0.0 | 3.26 Output | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.02 Modify | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.11 Other | | 0.02632 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15653 ave 15653 max 15653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15653 Ave neighs/atom = 134.94 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 : 1124764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124764 -410.02403 -410.02403 130.29068 25.652556 58.513478 306.706 -410.02403 0 1124800 -410.02436 -410.02436 -4.2422035 -6.3896165 -6.6260239 0.28902971 -410.02436 0 1124900 -410.02437 -410.02437 -1.0523816 -1.0572595 -1.1239558 -0.9759294 -410.02437 0 1125000 -410.02437 -410.02437 0.04150656 0.022922363 -0.03971717 0.14131449 -410.02437 0 1125100 -410.02437 -410.02437 0.042061923 0.085932275 0.099074876 -0.058821383 -410.02437 0 1125200 -410.02437 -410.02437 -0.01908258 -0.018218473 -0.026037901 -0.012991366 -410.02437 0 1125300 -410.02437 -410.02437 -1.1666748e-06 -1.7681326e-05 -1.9198313e-05 3.3379615e-05 -410.02437 0 1125400 -410.02437 -410.02437 2.1462781e-08 1.8237278e-08 7.3393488e-08 -2.7242422e-08 -410.02437 0 1125500 -410.02437 -410.02437 -8.5454978e-09 -2.6407483e-09 -1.7402303e-08 -5.5934424e-09 -410.02437 0 1125510 -410.02437 -410.02437 -2.6796266e-09 8.4824793e-10 -6.5403081e-09 -2.3468195e-09 -410.02437 0 Loop time of 0.584067 on 1 procs for 746 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 = -410.024032895 -410.024374335 -410.024374335 Force two-norm initial, final = 0.277691 6.52425e-12 Force max component initial, final = 0.262616 5.60078e-12 Final line search alpha, max atom move = 1 5.60078e-12 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4925 | 0.4925 | 0.4925 | 0.0 | 84.32 Neigh | 0.015431 | 0.015431 | 0.015431 | 0.0 | 2.64 Comm | 0.018646 | 0.018646 | 0.018646 | 0.0 | 3.19 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.03 Modify | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 0.12 Other | | 0.05664 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1125510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125510 -410.01689 -410.01689 67.166977 23.419304 22.730317 155.35131 -410.01689 0 1125600 -410.01696 -410.01696 0.5873001 -0.34750241 0.96526488 1.1441378 -410.01696 0 1125700 -410.01696 -410.01696 0.022041212 -0.0053611619 0.0257746 0.045710198 -410.01696 0 1125800 -410.01696 -410.01696 0.031764011 -0.06134698 0.021659877 0.13497914 -410.01696 0 1125900 -410.01696 -410.01696 -4.1373294e-06 -0.00054303163 -0.00028114569 0.00081176532 -410.01696 0 1126000 -410.01696 -410.01696 1.3610662e-08 2.2754436e-08 6.341812e-09 1.1735738e-08 -410.01696 0 1126084 -410.01696 -410.01696 3.1487724e-09 5.031752e-09 2.0737133e-09 2.3408518e-09 -410.01696 0 Loop time of 0.446324 on 1 procs for 574 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.016891903 -410.016960618 -410.016960618 Force two-norm initial, final = 0.138865 8.95676e-12 Force max component initial, final = 0.133033 4.30907e-12 Final line search alpha, max atom move = 1 4.30907e-12 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37833 | 0.37833 | 0.37833 | 0.0 | 84.77 Neigh | 0.0094576 | 0.0094576 | 0.0094576 | 0.0 | 2.12 Comm | 0.013933 | 0.013933 | 0.013933 | 0.0 | 3.12 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.12 Other | | 0.04399 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 1126084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126084 -410.02165 -410.02165 3.6817666 20.824829 -11.152335 1.3728062 -410.02165 0 1126100 -410.02167 -410.02167 0.73790088 -4.1940052 9.8977058 -3.489998 -410.02167 0 1126200 -410.02167 -410.02167 1.6548379 0.46906149 1.8729259 2.6225262 -410.02167 0 1126300 -410.02168 -410.02168 -0.059791805 0.25156364 -0.46455319 0.033614135 -410.02168 0 1126400 -410.02168 -410.02168 -0.0036638404 0.3003676 0.0075919531 -0.31895107 -410.02168 0 1126500 -410.02168 -410.02168 0.00015976303 0.00030148427 -1.578912e-05 0.00019359395 -410.02168 0 1126600 -410.02168 -410.02168 -3.4455736e-08 -4.8496368e-08 -7.2126846e-08 1.7256005e-08 -410.02168 0 1126660 -410.02168 -410.02168 -2.4881679e-09 -4.5208697e-09 4.642506e-09 -7.5861399e-09 -410.02168 0 Loop time of 0.452773 on 1 procs for 576 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 = -410.021648877 -410.02167515 -410.02167515 Force two-norm initial, final = 0.0321694 1.08507e-11 Force max component initial, final = 0.017834 6.49659e-12 Final line search alpha, max atom move = 1 6.49659e-12 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39036 | 0.39036 | 0.39036 | 0.0 | 86.21 Neigh | 0.0014243 | 0.0014243 | 0.0014243 | 0.0 | 0.31 Comm | 0.014245 | 0.014245 | 0.014245 | 0.0 | 3.15 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.03 Modify | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.12 Other | | 0.04608 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 1126660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126660 -410.03796 -410.03796 -64.314701 8.2397733 -44.584842 -156.59904 -410.03796 0 1126700 -410.03817 -410.03817 -3.5205818 -0.06925608 -4.5063062 -5.9861832 -410.03817 0 1126800 -410.03818 -410.03818 1.2982934 -0.36378002 0.35566169 3.9029984 -410.03818 0 1126900 -410.03818 -410.03818 -1.2877719 -2.5269239 -1.339048 0.0026560595 -410.03818 0 1127000 -410.03818 -410.03818 -0.11787574 -0.38454313 0.55535825 -0.52444233 -410.03818 0 1127100 -410.03818 -410.03818 0.46132079 0.55950575 0.29707413 0.52738249 -410.03818 0 1127200 -410.03818 -410.03818 0.016322043 0.021179996 0.040037716 -0.012251581 -410.03818 0 1127243 -410.03818 -410.03818 -0.0017820594 -0.0027660799 -0.0011193082 -0.0014607901 -410.03818 0 Loop time of 0.433666 on 1 procs for 583 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 = -410.037957452 -410.03817834 -410.03817834 Force two-norm initial, final = 0.154576 3.11313e-06 Force max component initial, final = 0.134108 2.36866e-06 Final line search alpha, max atom move = 1 2.36866e-06 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3658 | 0.3658 | 0.3658 | 0.0 | 84.35 Neigh | 0.012556 | 0.012556 | 0.012556 | 0.0 | 2.90 Comm | 0.013815 | 0.013815 | 0.013815 | 0.0 | 3.19 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.11 Other | | 0.04092 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1127243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127243 -410.06532 -410.06532 -124.34551 12.392429 -75.925654 -309.5033 -410.06532 0 1127300 -410.06593 -410.06593 -13.807489 -15.245426 -18.376116 -7.8009235 -410.06593 0 1127400 -410.06594 -410.06594 1.1340046 -0.11903255 1.5091458 2.0119004 -410.06594 0 1127500 -410.06594 -410.06594 -0.61822511 -0.74695144 -1.0077233 -0.10000056 -410.06594 0 1127600 -410.06594 -410.06594 0.033878147 -0.070612379 0.43184514 -0.25959832 -410.06594 0 1127659 -410.06594 -410.06594 -0.0038158963 -0.0094840564 -0.0032303071 0.0012666746 -410.06594 0 Loop time of 0.347389 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 = -410.065319809 -410.065944144 -410.065944144 Force two-norm initial, final = 0.292951 2.47118e-05 Force max component initial, final = 0.265037 8.12045e-06 Final line search alpha, max atom move = 1 8.12045e-06 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28411 | 0.28411 | 0.28411 | 0.0 | 81.78 Neigh | 0.015122 | 0.015122 | 0.015122 | 0.0 | 4.35 Comm | 0.011243 | 0.011243 | 0.011243 | 0.0 | 3.24 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.03 Modify | 0.00037551 | 0.00037551 | 0.00037551 | 0.0 | 0.11 Other | | 0.03645 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1127659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127659 -410.10297 -410.10297 -161.89441 59.396079 -102.72754 -442.35177 -410.10297 0 1127700 -410.10407 -410.10407 -2.2055055 -7.2661478 -0.78348348 1.4331147 -410.10407 0 1127800 -410.10411 -410.10411 -2.9571043 0.43342093 -3.9584956 -5.3462382 -410.10411 0 1127900 -410.10411 -410.10411 -2.153848 -2.9328238 -2.3805486 -1.1481714 -410.10411 0 1128000 -410.10411 -410.10411 -1.3806818 -1.4619627 -0.61277817 -2.0673046 -410.10411 0 1128100 -410.10411 -410.10411 -0.81644422 -0.86923684 -0.78344214 -0.7966537 -410.10411 0 1128200 -410.10411 -410.10411 -0.0087421793 -0.0005794607 -0.025177728 -0.0004693493 -410.10411 0 1128300 -410.10411 -410.10411 -2.7720956e-05 -6.3034883e-05 -0.00011787211 9.774413e-05 -410.10411 0 1128355 -410.10411 -410.10411 -6.6511906e-07 3.7411406e-07 -6.4155219e-07 -1.7279191e-06 -410.10411 0 Loop time of 0.542794 on 1 procs for 696 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 = -410.102971751 -410.104111665 -410.104111665 Force two-norm initial, final = 0.415977 2.96522e-09 Force max component initial, final = 0.378758 1.47958e-09 Final line search alpha, max atom move = 1 1.47958e-09 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44883 | 0.44883 | 0.44883 | 0.0 | 82.69 Neigh | 0.021656 | 0.021656 | 0.021656 | 0.0 | 3.99 Comm | 0.018279 | 0.018279 | 0.018279 | 0.0 | 3.37 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 0.11 Other | | 0.05331 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1128355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128355 -410.14944 -410.14944 -178.42356 133.26352 -124.65886 -543.87535 -410.14944 0 1128400 -410.15101 -410.15101 -0.86014267 37.377407 -34.768642 -5.1891923 -410.15101 0 1128500 -410.15108 -410.15108 -1.2564414 2.7730037 -6.0320602 -0.51026773 -410.15108 0 1128600 -410.15108 -410.15108 -1.5766579 -0.52155011 -0.25234213 -3.9560816 -410.15108 0 1128700 -410.15108 -410.15108 -0.2127492 -0.50441217 -0.43775556 0.30392013 -410.15108 0 1128800 -410.15109 -410.15109 0.0023248916 -0.00025788641 -0.0009051901 0.0081377514 -410.15109 0 1128836 -410.15109 -410.15109 -0.0012197989 -0.0046605603 -0.0013402033 0.0023413668 -410.15109 0 Loop time of 0.420864 on 1 procs for 481 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 = -410.149439594 -410.151085025 -410.151085025 Force two-norm initial, final = 0.517457 5.732e-06 Force max component initial, final = 0.46562 3.98884e-06 Final line search alpha, max atom move = 1 3.98884e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32895 | 0.32895 | 0.32895 | 0.0 | 78.16 Neigh | 0.037354 | 0.037354 | 0.037354 | 0.0 | 8.88 Comm | 0.014454 | 0.014454 | 0.014454 | 0.0 | 3.43 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.11 Other | | 0.03955 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 1128836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128836 -410.20215 -410.20215 -183.41268 200.69314 -143.10649 -607.82469 -410.20215 0 1128900 -410.20409 -410.20409 19.770851 0.18942667 1.5472996 57.575828 -410.20409 0 1129000 -410.20417 -410.20417 0.84694484 -0.76328811 -0.75503272 4.0591553 -410.20417 0 1129100 -410.20417 -410.20417 1.8216861 1.6881918 3.3542411 0.42262549 -410.20417 0 1129200 -410.20417 -410.20417 -0.12953612 -0.2552623 -0.034676335 -0.098669726 -410.20417 0 1129300 -410.20417 -410.20417 -0.036227358 -0.029498003 -0.039366127 -0.039817943 -410.20417 0 1129400 -410.20417 -410.20417 -0.0018376758 0.0087048855 -0.0013613908 -0.012856522 -410.20417 0 1129500 -410.20417 -410.20417 -0.0008246111 -0.00070046045 -0.00087311421 -0.00090025865 -410.20417 0 1129534 -410.20417 -410.20417 -0.00020429901 -4.3076228e-05 -0.00021004188 -0.00035977892 -410.20417 0 Loop time of 0.542367 on 1 procs for 698 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.20214567 -410.204166785 -410.204166785 Force two-norm initial, final = 0.588806 3.68968e-07 Force max component initial, final = 0.520285 3.08003e-07 Final line search alpha, max atom move = 1 3.08003e-07 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43905 | 0.43905 | 0.43905 | 0.0 | 80.95 Neigh | 0.032835 | 0.032835 | 0.032835 | 0.0 | 6.05 Comm | 0.01807 | 0.01807 | 0.01807 | 0.0 | 3.33 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.03 Modify | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.11 Other | | 0.05166 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 1129534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129534 -410.25713 -410.25713 -181.68381 241.13612 -158.42282 -627.76472 -410.25713 0 1129600 -410.25921 -410.25921 -14.758584 -6.6238625 -7.6289366 -30.022952 -410.25921 0 1129700 -410.25925 -410.25925 -8.7420012 -12.79545 -10.531196 -2.899357 -410.25925 0 1129800 -410.25926 -410.25926 4.8453835 6.8942621 6.1350101 1.5068782 -410.25926 0 1129900 -410.25926 -410.25926 0.092454117 1.4218399 -3.2787232 2.1342456 -410.25926 0 1130000 -410.25926 -410.25926 0.022915459 -0.047057346 -0.12532008 0.2411238 -410.25926 0 1130100 -410.25926 -410.25926 0.00044729274 0.00067216173 -0.00046753847 0.001137255 -410.25926 0 1130140 -410.25926 -410.25926 0.00022549409 0.00026754279 0.00073495517 -0.00032601568 -410.25926 0 Loop time of 0.495288 on 1 procs for 606 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.2571255 -410.259263182 -410.259263182 Force two-norm initial, final = 0.617997 1.37812e-06 Force max component initial, final = 0.537264 6.28952e-07 Final line search alpha, max atom move = 1 6.28952e-07 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38339 | 0.38339 | 0.38339 | 0.0 | 77.41 Neigh | 0.048386 | 0.048386 | 0.048386 | 0.0 | 9.77 Comm | 0.017397 | 0.017397 | 0.017397 | 0.0 | 3.51 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.11 Other | | 0.04546 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 118 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1130140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130140 -410.30894 -410.30894 -165.38613 259.12421 -167.19683 -588.08579 -410.30894 0 1130200 -410.31076 -410.31076 -1.0474553 0.54641348 -0.50098361 -3.1877957 -410.31076 0 1130300 -410.3108 -410.3108 0.2817052 0.43020582 1.9964222 -1.5815124 -410.3108 0 1130400 -410.3108 -410.3108 0.30465043 0.61772167 0.19446782 0.1017618 -410.3108 0 1130500 -410.3108 -410.3108 0.0027660517 0.0019211774 0.023113507 -0.016736529 -410.3108 0 1130600 -410.3108 -410.3108 -0.014912536 -0.054972617 0.026786446 -0.016551436 -410.3108 0 1130700 -410.3108 -410.3108 -0.0011506588 -0.0014094532 -0.0019053755 -0.00013714753 -410.3108 0 1130800 -410.3108 -410.3108 -4.2221975e-05 -3.4780659e-05 -2.5666511e-05 -6.6218755e-05 -410.3108 0 1130871 -410.3108 -410.3108 1.1978926e-07 2.5974785e-08 -1.9921682e-06 2.3255612e-06 -410.3108 0 Loop time of 0.55281 on 1 procs for 731 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 = -410.308939047 -410.310798923 -410.310798923 Force two-norm initial, final = 0.591766 2.71543e-09 Force max component initial, final = 0.503223 1.9903e-09 Final line search alpha, max atom move = 1 1.9903e-09 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45833 | 0.45833 | 0.45833 | 0.0 | 82.91 Neigh | 0.02187 | 0.02187 | 0.02187 | 0.0 | 3.96 Comm | 0.018174 | 0.018174 | 0.018174 | 0.0 | 3.29 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00062561 | 0.00062561 | 0.00062561 | 0.0 | 0.11 Other | | 0.05367 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 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 : 1130871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130871 -410.35076 -410.35076 -123.25552 261.41284 -162.24427 -468.93514 -410.35076 0 1130900 -410.35188 -410.35188 -9.7267725 -39.916729 -29.423902 40.160314 -410.35188 0 1131000 -410.35193 -410.35193 -1.7891788 0.93244128 -4.8034328 -1.4965448 -410.35193 0 1131100 -410.35193 -410.35193 -0.0063979623 -0.11190726 -0.040455051 0.13316842 -410.35193 0 1131200 -410.35193 -410.35193 0.036742359 0.011548497 0.027742072 0.070936506 -410.35193 0 1131300 -410.35193 -410.35193 0.0003243211 0.00012992545 0.00049819955 0.00034483828 -410.35193 0 1131400 -410.35193 -410.35193 1.2794429e-05 2.1252784e-05 2.7003453e-05 -9.872951e-06 -410.35193 0 1131500 -410.35193 -410.35193 2.3073566e-08 3.5809743e-08 1.3968287e-07 -1.0627191e-07 -410.35193 0 1131516 -410.35193 -410.35193 -9.6546186e-10 -1.3685879e-07 1.2323405e-07 1.0728359e-08 -410.35193 0 Loop time of 0.512249 on 1 procs for 645 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 = -410.350755949 -410.351933647 -410.351933647 Force two-norm initial, final = 0.497049 2.34841e-10 Force max component initial, final = 0.401207 1.17048e-10 Final line search alpha, max atom move = 1 1.17048e-10 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42114 | 0.42114 | 0.42114 | 0.0 | 82.21 Neigh | 0.021614 | 0.021614 | 0.021614 | 0.0 | 4.22 Comm | 0.016756 | 0.016756 | 0.016756 | 0.0 | 3.27 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.03 Modify | 0.0005672 | 0.0005672 | 0.0005672 | 0.0 | 0.11 Other | | 0.05201 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 1131516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131516 -410.37504 -410.37504 -52.639389 245.49322 -140.63161 -262.77978 -410.37504 0 1131600 -410.37542 -410.37542 -5.7524554 -8.4770323 -4.2418565 -4.5384775 -410.37542 0 1131700 -410.37542 -410.37542 3.9695277 4.7703209 3.3145057 3.8237564 -410.37542 0 1131800 -410.37543 -410.37543 -0.22321175 -0.095146605 -0.3430473 -0.23144133 -410.37543 0 1131900 -410.37543 -410.37543 -0.15292863 -0.085977521 -0.22607274 -0.14673563 -410.37543 0 1132000 -410.37543 -410.37543 -0.0018056162 0.0054487352 -0.0061244001 -0.0047411835 -410.37543 0 1132100 -410.37543 -410.37543 -1.7497121e-05 0.00014245776 -0.00033722478 0.00014227566 -410.37543 0 1132200 -410.37543 -410.37543 -9.1637466e-06 1.1437276e-05 -1.5655133e-05 -2.3273383e-05 -410.37543 0 1132300 -410.37543 -410.37543 -1.0424302e-08 -1.4043514e-08 -1.2502831e-08 -4.7265619e-09 -410.37543 0 1132400 -410.37543 -410.37543 1.7598302e-09 3.1993885e-09 3.055604e-09 -9.7550178e-10 -410.37543 0 1132412 -410.37543 -410.37543 -2.3072095e-09 -7.8511988e-09 -4.7880674e-09 5.7176377e-09 -410.37543 0 Loop time of 0.678198 on 1 procs for 896 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.37503799 -410.375428455 -410.375428455 Force two-norm initial, final = 0.338064 9.65787e-12 Force max component initial, final = 0.224802 6.71468e-12 Final line search alpha, max atom move = 1 6.71468e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57577 | 0.57577 | 0.57577 | 0.0 | 84.90 Neigh | 0.010261 | 0.010261 | 0.010261 | 0.0 | 1.51 Comm | 0.022162 | 0.022162 | 0.022162 | 0.0 | 3.27 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.03 Modify | 0.00077462 | 0.00077462 | 0.00077462 | 0.0 | 0.11 Other | | 0.06905 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 1132412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132412 -410.37545 -410.37545 37.9099 205.69792 -106.28459 14.316363 -410.37545 0 1132500 -410.37551 -410.37551 -1.1442763 0.63439369 -2.8697841 -1.1974384 -410.37551 0 1132600 -410.37551 -410.37551 -0.3493421 -0.53740777 -0.20952482 -0.30109372 -410.37551 0 1132700 -410.37551 -410.37551 -0.43693545 0.098843748 -0.49072126 -0.91892882 -410.37551 0 1132800 -410.37551 -410.37551 0.013352984 0.015336854 0.032584014 -0.0078619148 -410.37551 0 1132873 -410.37551 -410.37551 -0.02462606 -0.021623348 -0.033269565 -0.018985269 -410.37551 0 Loop time of 0.354686 on 1 procs for 461 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 = -410.375447179 -410.375506076 -410.375506076 Force two-norm initial, final = 0.2002 4.94762e-05 Force max component initial, final = 0.175962 2.8464e-05 Final line search alpha, max atom move = 1 2.8464e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30208 | 0.30208 | 0.30208 | 0.0 | 85.17 Neigh | 0.0047717 | 0.0047717 | 0.0047717 | 0.0 | 1.35 Comm | 0.01135 | 0.01135 | 0.01135 | 0.0 | 3.20 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.04 Modify | 0.00043273 | 0.00043273 | 0.00043273 | 0.0 | 0.12 Other | | 0.03591 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 1132873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132873 -410.34927 -410.34927 132.64298 141.01735 -67.358053 324.26963 -410.34927 0 1132900 -410.34983 -410.34983 12.150037 16.406155 17.230559 2.8133974 -410.34983 0 1133000 -410.34988 -410.34988 0.67160115 0.10563558 0.95828174 0.95088611 -410.34988 0 1133100 -410.34989 -410.34989 1.0868386 -0.242069 2.1818921 1.3206927 -410.34989 0 1133200 -410.34989 -410.34989 0.2331826 0.063454103 0.31864488 0.31744882 -410.34989 0 1133300 -410.34989 -410.34989 0.039764263 0.082714077 -0.074865067 0.11144378 -410.34989 0 1133400 -410.34989 -410.34989 0.00020223258 -8.9212919e-05 -0.0012299992 0.0019259099 -410.34989 0 1133500 -410.34989 -410.34989 0.00017786131 9.92084e-05 0.00025514227 0.00017923325 -410.34989 0 1133600 -410.34989 -410.34989 3.6884703e-08 6.5570506e-07 7.7166654e-07 -1.3167175e-06 -410.34989 0 1133700 -410.34989 -410.34989 3.4006711e-08 4.6905078e-08 3.8781414e-08 1.6333643e-08 -410.34989 0 1133716 -410.34989 -410.34989 4.5161894e-09 1.0771575e-08 6.9761311e-10 2.07938e-09 -410.34989 0 Loop time of 0.633683 on 1 procs for 843 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 = -410.34926699 -410.349886031 -410.349886031 Force two-norm initial, final = 0.324575 1.19094e-11 Force max component initial, final = 0.2774 9.21525e-12 Final line search alpha, max atom move = 1 9.21525e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5327 | 0.5327 | 0.5327 | 0.0 | 84.06 Neigh | 0.016393 | 0.016393 | 0.016393 | 0.0 | 2.59 Comm | 0.020549 | 0.020549 | 0.020549 | 0.0 | 3.24 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.03 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.11 Other | | 0.06315 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 1133716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133716 -410.29864 -410.29864 213.92028 57.457737 -32.561657 616.86475 -410.29864 0 1133800 -410.30061 -410.30061 2.9677464 33.286316 -4.8162689 -19.566807 -410.30061 0 1133900 -410.30062 -410.30062 -1.204426 -1.9160347 -0.33962356 -1.3576196 -410.30062 0 1134000 -410.30062 -410.30062 -0.63282512 -0.92644945 0.18165897 -1.1536849 -410.30062 0 1134100 -410.30062 -410.30062 -0.12899189 0.024182832 -0.35331305 -0.057845466 -410.30062 0 1134200 -410.30062 -410.30062 -0.0033907197 -0.023081754 -0.0089627004 0.021872295 -410.30062 0 1134300 -410.30062 -410.30062 -0.00024078057 -0.00061955057 0.00031213219 -0.00041492333 -410.30062 0 1134400 -410.30062 -410.30062 -5.8659276e-07 -7.8091373e-06 6.9568001e-06 -9.0744116e-07 -410.30062 0 1134412 -410.30062 -410.30062 -1.1499079e-07 1.0174837e-07 -5.0345644e-07 5.6735686e-08 -410.30062 0 Loop time of 0.543793 on 1 procs for 696 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.298643542 -410.300621097 -410.300621097 Force two-norm initial, final = 0.562044 6.66599e-10 Force max component initial, final = 0.527758 4.30821e-10 Final line search alpha, max atom move = 1 4.30821e-10 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4522 | 0.4522 | 0.4522 | 0.0 | 83.16 Neigh | 0.017702 | 0.017702 | 0.017702 | 0.0 | 3.26 Comm | 0.018512 | 0.018512 | 0.018512 | 0.0 | 3.40 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00061631 | 0.00061631 | 0.00061631 | 0.0 | 0.11 Other | | 0.05463 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 1134412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134412 -410.22951 -410.22951 266.45889 -36.5669 -8.8764249 844.82 -410.22951 0 1134500 -410.23302 -410.23302 3.0400528 15.983697 5.0286583 -11.892196 -410.23302 0 1134600 -410.23304 -410.23304 1.8600407 0.25076446 3.09271 2.2366477 -410.23304 0 1134700 -410.23304 -410.23304 0.060808822 0.032843599 0.1562461 -0.0066632351 -410.23304 0 1134800 -410.23304 -410.23304 -0.0015423691 -0.1200113 0.05752178 0.057862413 -410.23304 0 1134900 -410.23304 -410.23304 0.0017895502 0.0013121869 0.0023047437 0.0017517199 -410.23304 0 1135000 -410.23304 -410.23304 -0.00033254291 -0.0002888823 -0.000210499 -0.00049824742 -410.23304 0 1135100 -410.23304 -410.23304 7.4120622e-08 6.1135937e-07 -1.0698731e-06 6.8087558e-07 -410.23304 0 1135200 -410.23304 -410.23304 3.555104e-09 -3.4565941e-08 -4.0786633e-08 8.6017886e-08 -410.23304 0 1135281 -410.23304 -410.23304 -2.1075259e-09 4.7538382e-09 -2.8257972e-10 -1.0793836e-08 -410.23304 0 Loop time of 0.667137 on 1 procs for 869 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.229506005 -410.23303561 -410.23303561 Force two-norm initial, final = 0.765587 1.55425e-11 Force max component initial, final = 0.722903 9.2346e-12 Final line search alpha, max atom move = 1 9.2346e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55113 | 0.55113 | 0.55113 | 0.0 | 82.61 Neigh | 0.026541 | 0.026541 | 0.026541 | 0.0 | 3.98 Comm | 0.022502 | 0.022502 | 0.022502 | 0.0 | 3.37 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00071955 | 0.00071955 | 0.00071955 | 0.0 | 0.11 Other | | 0.0661 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1135281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135281 -410.14896 -410.14896 286.26559 -129.6619 1.6804137 986.77825 -410.14896 0 1135300 -410.15319 -410.15319 -172.42621 -373.60963 43.567545 -187.23656 -410.15319 0 1135400 -410.15361 -410.15361 -2.1175881 2.3984418 -2.0034995 -6.7477066 -410.15361 0 1135500 -410.15362 -410.15362 1.0689061 -0.77947662 2.0179514 1.9682434 -410.15362 0 1135600 -410.15362 -410.15362 1.4890307 2.9804158 1.4586492 0.028026978 -410.15362 0 1135700 -410.15362 -410.15362 0.033355537 0.048097423 -0.075609903 0.12757909 -410.15362 0 1135800 -410.15362 -410.15362 0.016394922 0.0084212057 0.018097796 0.022665763 -410.15362 0 1135900 -410.15362 -410.15362 0.00057356933 0.00038631076 0.00068287537 0.00065152186 -410.15362 0 1136000 -410.15362 -410.15362 -3.6522386e-06 -6.9494333e-05 -6.7382646e-05 0.00012592026 -410.15362 0 1136100 -410.15362 -410.15362 1.3374487e-08 5.5604864e-09 2.694585e-08 7.617124e-09 -410.15362 0 1136103 -410.15362 -410.15362 2.783803e-09 8.1747794e-09 -7.7459873e-10 9.5122835e-10 -410.15362 0 Loop time of 0.634253 on 1 procs for 822 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 = -410.148959544 -410.153621613 -410.153621613 Force two-norm initial, final = 0.900066 1.48946e-11 Force max component initial, final = 0.844547 6.99959e-12 Final line search alpha, max atom move = 1 6.99959e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52371 | 0.52371 | 0.52371 | 0.0 | 82.57 Neigh | 0.027059 | 0.027059 | 0.027059 | 0.0 | 4.27 Comm | 0.020689 | 0.020689 | 0.020689 | 0.0 | 3.26 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.03 Modify | 0.0011635 | 0.0011635 | 0.0011635 | 0.0 | 0.18 Other | | 0.06146 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 69 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 : 1136103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136103 -410.06342 -410.06342 288.07677 -199.05898 6.1914162 1057.0979 -410.06342 0 1136200 -410.06858 -410.06858 -5.8926136 -7.3851278 -12.552703 2.2599895 -410.06858 0 1136300 -410.0686 -410.0686 -6.0432151 -4.6824066 -4.5112669 -8.9359718 -410.0686 0 1136400 -410.0686 -410.0686 0.39133042 0.26240736 0.94703624 -0.035452346 -410.0686 0 1136500 -410.0686 -410.0686 0.081390361 0.12489949 0.30784875 -0.18857716 -410.0686 0 1136600 -410.0686 -410.0686 0.0013269992 0.014017077 0.0068971229 -0.016933202 -410.0686 0 1136700 -410.0686 -410.0686 0.0002144534 0.00098209536 0.0021934313 -0.0025321665 -410.0686 0 1136800 -410.0686 -410.0686 3.4537553e-06 2.8589401e-06 2.2019849e-05 -1.4517523e-05 -410.0686 0 1136900 -410.0686 -410.0686 -6.1553163e-09 7.1752232e-08 -5.7232075e-08 -3.2986106e-08 -410.0686 0 1136973 -410.0686 -410.0686 -1.6818739e-09 -4.1369082e-09 1.89106e-09 -2.7997736e-09 -410.0686 0 Loop time of 0.707523 on 1 procs for 870 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 = -410.063420934 -410.068602696 -410.068602696 Force two-norm initial, final = 0.971123 8.86985e-12 Force max component initial, final = 0.904931 3.5431e-12 Final line search alpha, max atom move = 1 3.5431e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58262 | 0.58262 | 0.58262 | 0.0 | 82.35 Neigh | 0.030246 | 0.030246 | 0.030246 | 0.0 | 4.27 Comm | 0.023632 | 0.023632 | 0.023632 | 0.0 | 3.34 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.03 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.11 Other | | 0.07005 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1136973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136973 -409.97848 -409.97848 290.33602 -221.62095 14.518924 1078.1101 -409.97848 0 1137000 -409.98327 -409.98327 -44.144371 67.234924 -144.54604 -55.122 -409.98327 0 1137100 -409.98366 -409.98366 -1.121773 0.19746943 -0.89469575 -2.6680926 -409.98366 0 1137200 -409.98367 -409.98367 0.49825623 0.1405325 0.82975694 0.52447925 -409.98367 0 1137300 -409.98367 -409.98367 0.070505213 0.081648476 0.049232561 0.080634603 -409.98367 0 1137400 -409.98367 -409.98367 0.00069770499 0.00081777841 0.00078398275 0.00049135381 -409.98367 0 1137500 -409.98367 -409.98367 -2.1077835e-08 2.6762716e-07 9.2106132e-08 -4.2296679e-07 -409.98367 0 1137600 -409.98367 -409.98367 6.9579764e-09 7.6490077e-09 3.1687796e-09 1.0056142e-08 -409.98367 0 1137674 -409.98367 -409.98367 2.4072296e-09 1.2078111e-09 1.1158461e-09 4.8980315e-09 -409.98367 0 Loop time of 0.539077 on 1 procs for 701 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 = -409.978480165 -409.98366714 -409.98366714 Force two-norm initial, final = 0.991519 6.0385e-12 Force max component initial, final = 0.923129 4.19308e-12 Final line search alpha, max atom move = 1 4.19308e-12 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44593 | 0.44593 | 0.44593 | 0.0 | 82.72 Neigh | 0.022036 | 0.022036 | 0.022036 | 0.0 | 4.09 Comm | 0.017843 | 0.017843 | 0.017843 | 0.0 | 3.31 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.11 Other | | 0.05254 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1137674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137674 -410.01834 -410.01834 -147.09494 -47.726918 73.344967 -466.90286 -410.01834 0 1137700 -410.01921 -410.01921 4.3647087 68.643771 -56.968143 1.4184979 -410.01921 0 1137800 -410.01927 -410.01927 -3.0456107 0.71570738 -9.9601884 0.10764903 -410.01927 0 1137900 -410.01928 -410.01928 -0.51159153 -0.91101763 -0.61626882 -0.0074881358 -410.01928 0 1138000 -410.01928 -410.01928 -0.45131553 -0.56098679 0.019684783 -0.81264459 -410.01928 0 1138100 -410.01928 -410.01928 0.020194518 0.019596717 0.030838298 0.01014854 -410.01928 0 1138200 -410.01928 -410.01928 0.00047872984 0.00020765188 0.00068111973 0.00054741792 -410.01928 0 1138300 -410.01928 -410.01928 1.7600025e-06 -1.5199878e-06 5.3463579e-06 1.4536375e-06 -410.01928 0 1138362 -410.01928 -410.01928 3.2245337e-07 -5.6598739e-08 1.8772e-07 8.3623884e-07 -410.01928 0 Loop time of 0.52787 on 1 procs for 688 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.018343763 -410.019276142 -410.019276142 Force two-norm initial, final = 0.424075 2.6943e-09 Force max component initial, final = 0.399881 7.16252e-10 Final line search alpha, max atom move = 1 7.16252e-10 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44411 | 0.44411 | 0.44411 | 0.0 | 84.13 Neigh | 0.015007 | 0.015007 | 0.015007 | 0.0 | 2.84 Comm | 0.017087 | 0.017087 | 0.017087 | 0.0 | 3.24 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.11 Other | | 0.05097 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1138362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138362 -409.93657 -409.93657 279.09137 -209.36031 32.965851 1013.6686 -409.93657 0 1138400 -409.94087 -409.94087 -5.6902638 -11.7831 -4.5545717 -0.73311932 -409.94087 0 1138500 -409.94104 -409.94104 -2.9974753 -6.4117951 -0.89519975 -1.6854309 -409.94104 0 1138600 -409.94104 -409.94104 -0.83734177 -0.007723962 -1.6578094 -0.84649197 -409.94104 0 1138700 -409.94104 -409.94104 -0.11638409 -0.19865931 -0.0019327956 -0.14856016 -409.94104 0 1138800 -409.94104 -409.94104 -0.00012245489 -0.00039048789 0.00015149149 -0.00012836826 -409.94104 0 1138900 -409.94104 -409.94104 -5.1159846e-07 -8.2509413e-07 -2.7760843e-07 -4.3209281e-07 -409.94104 0 1138913 -409.94104 -409.94104 2.2185774e-09 3.2857129e-09 -3.579183e-09 6.9492025e-09 -409.94104 0 Loop time of 0.443707 on 1 procs for 551 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.936568697 -409.941040442 -409.941040442 Force two-norm initial, final = 0.931152 2.26005e-11 Force max component initial, final = 0.86805 5.94987e-12 Final line search alpha, max atom move = 1 5.94987e-12 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36145 | 0.36145 | 0.36145 | 0.0 | 81.46 Neigh | 0.023935 | 0.023935 | 0.023935 | 0.0 | 5.39 Comm | 0.014803 | 0.014803 | 0.014803 | 0.0 | 3.34 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.03 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.11 Other | | 0.04292 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 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 : 1138913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138913 -409.86709 -409.86709 280.51242 -157.09398 39.66597 958.96528 -409.86709 0 1139000 -409.87093 -409.87093 -2.0187032 -38.341963 -20.922445 53.208298 -409.87093 0 1139100 -409.87094 -409.87094 -0.033918908 -0.93888482 -0.9168084 1.7539365 -409.87094 0 1139200 -409.87094 -409.87094 -0.12515391 -0.76641068 0.36776471 0.023184255 -409.87094 0 1139300 -409.87094 -409.87094 0.0037864598 0.041004201 0.029536652 -0.059181473 -409.87094 0 1139400 -409.87094 -409.87094 7.1754006e-05 -0.0024669395 0.0037672704 -0.0010850689 -409.87094 0 1139500 -409.87094 -409.87094 -4.6205612e-06 -8.7820394e-05 -4.9679528e-06 7.8926663e-05 -409.87094 0 1139600 -409.87094 -409.87094 8.8952305e-09 1.2052672e-07 5.6036843e-08 -1.4987787e-07 -409.87094 0 1139632 -409.87094 -409.87094 3.2335527e-07 3.9447935e-07 2.5311208e-07 3.2247438e-07 -409.87094 0 Loop time of 0.558452 on 1 procs for 719 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 = -409.867089071 -409.870940636 -409.870940636 Force two-norm initial, final = 0.872745 4.89232e-10 Force max component initial, final = 0.8214 3.38026e-10 Final line search alpha, max atom move = 1 3.38026e-10 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4652 | 0.4652 | 0.4652 | 0.0 | 83.30 Neigh | 0.019396 | 0.019396 | 0.019396 | 0.0 | 3.47 Comm | 0.018156 | 0.018156 | 0.018156 | 0.0 | 3.25 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00063729 | 0.00063729 | 0.00063729 | 0.0 | 0.11 Other | | 0.05493 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 Neighbor list builds = 49 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1139632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139632 -409.80873 -409.80873 262.38193 -101.90149 35.411433 853.63584 -409.80873 0 1139700 -409.81168 -409.81168 -9.5834171 -4.3658761 -14.355202 -10.029173 -409.81168 0 1139800 -409.81171 -409.81171 0.96070333 2.2914396 -1.5389797 2.12965 -409.81171 0 1139900 -409.81171 -409.81171 1.2051984 1.7071591 1.7891312 0.11930483 -409.81171 0 1140000 -409.81171 -409.81171 -0.056375994 -0.54595278 2.1299211 -1.7530963 -409.81171 0 1140100 -409.81171 -409.81171 0.071707006 0.11696812 0.0091231014 0.089029797 -409.81171 0 1140200 -409.81171 -409.81171 -0.019834078 0.01847022 -0.059315597 -0.018656858 -409.81171 0 1140300 -409.81171 -409.81171 -0.0083181183 -0.062291437 -0.0068748319 0.044211914 -409.81171 0 1140400 -409.81171 -409.81171 -1.6464201e-05 0.0003520997 0.00030603727 -0.00070752957 -409.81171 0 1140500 -409.81171 -409.81171 1.504691e-06 1.7264587e-06 1.6327654e-06 1.1548488e-06 -409.81171 0 1140600 -409.81171 -409.81171 -2.9254651e-08 -9.7419504e-08 3.4692962e-10 9.308621e-09 -409.81171 0 1140700 -409.81171 -409.81171 4.244665e-09 -6.76222e-09 1.0512128e-08 8.9840875e-09 -409.81171 0 1140774 -409.81171 -409.81171 -3.6774674e-09 -5.7616899e-09 -5.1904561e-09 -8.0256374e-11 -409.81171 0 Loop time of 0.878494 on 1 procs for 1142 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 = -409.808734206 -409.811706638 -409.811706638 Force two-norm initial, final = 0.770955 9.12423e-12 Force max component initial, final = 0.731361 4.93805e-12 Final line search alpha, max atom move = 1 4.93805e-12 Iterations, force evaluations = 1142 2284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7446 | 0.7446 | 0.7446 | 0.0 | 84.76 Neigh | 0.017508 | 0.017508 | 0.017508 | 0.0 | 1.99 Comm | 0.028053 | 0.028053 | 0.028053 | 0.0 | 3.19 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.02 Modify | 0.001087 | 0.001087 | 0.001087 | 0.0 | 0.12 Other | | 0.08705 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1140774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140774 -409.76222 -409.76222 221.96997 -64.687771 21.876006 708.72167 -409.76222 0 1140800 -409.7641 -409.7641 -28.830579 -20.033548 -39.928235 -26.529953 -409.7641 0 1140900 -409.76423 -409.76423 -3.5306655 -7.5927276 -13.834882 10.835613 -409.76423 0 1141000 -409.76423 -409.76423 -0.60773719 0.74789727 -2.097972 -0.4731368 -409.76423 0 1141100 -409.76423 -409.76423 -0.052438119 -0.52106322 -0.27116606 0.63491492 -409.76423 0 1141200 -409.76423 -409.76423 -0.17325599 -0.20354409 -0.14261374 -0.17361014 -409.76423 0 1141230 -409.76423 -409.76423 -0.021940351 -0.023331626 -0.021972652 -0.020516776 -409.76423 0 Loop time of 0.379897 on 1 procs for 456 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 = -409.762217964 -409.764232283 -409.764232283 Force two-norm initial, final = 0.637151 3.2647e-05 Force max component initial, final = 0.607347 1.99996e-05 Final line search alpha, max atom move = 1 1.99996e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30636 | 0.30636 | 0.30636 | 0.0 | 80.64 Neigh | 0.023182 | 0.023182 | 0.023182 | 0.0 | 6.10 Comm | 0.014093 | 0.014093 | 0.014093 | 0.0 | 3.71 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.11 Other | | 0.03575 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 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 : 1141230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141230 -409.72723 -409.72723 168.34563 -46.16307 7.0552896 544.14467 -409.72723 0 1141300 -409.72839 -409.72839 -18.029509 -10.008818 -34.368884 -9.7108264 -409.72839 0 1141400 -409.7284 -409.7284 0.32064085 0.31972668 0.3783471 0.26384877 -409.7284 0 1141500 -409.7284 -409.7284 0.038481303 0.15526327 -0.10143654 0.061617175 -409.7284 0 1141600 -409.7284 -409.7284 -0.00029470464 -0.0033662708 0.002631883 -0.00014972606 -409.7284 0 1141700 -409.7284 -409.7284 -4.2500859e-07 -1.9225173e-07 -7.7085816e-07 -3.1191589e-07 -409.7284 0 1141771 -409.7284 -409.7284 -3.541171e-08 2.582622e-08 -3.4015127e-08 -9.8046224e-08 -409.7284 0 Loop time of 0.417234 on 1 procs for 541 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.727231903 -409.728397648 -409.728397648 Force two-norm initial, final = 0.487904 9.31091e-11 Force max component initial, final = 0.466405 8.40335e-11 Final line search alpha, max atom move = 1 8.40335e-11 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34722 | 0.34722 | 0.34722 | 0.0 | 83.22 Neigh | 0.015733 | 0.015733 | 0.015733 | 0.0 | 3.77 Comm | 0.013546 | 0.013546 | 0.013546 | 0.0 | 3.25 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.11 Other | | 0.04017 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 1141771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141771 -409.70378 -409.70378 113.42291 -32.840332 -1.0652768 374.17433 -409.70378 0 1141800 -409.70429 -409.70429 -51.030304 -26.544116 -90.986817 -35.559978 -409.70429 0 1141900 -409.70432 -409.70432 0.035577667 -0.24394115 -0.13978979 0.49046394 -409.70432 0 1142000 -409.70432 -409.70432 -0.0097863602 0.013122605 -0.0024406826 -0.040041003 -409.70432 0 1142100 -409.70432 -409.70432 -0.051447767 -0.030597742 -0.085348525 -0.038397035 -409.70432 0 1142200 -409.70432 -409.70432 0.0089951568 0.0076861224 0.01105467 0.0082446783 -409.70432 0 1142300 -409.70432 -409.70432 8.5767963e-05 0.00038021351 0.00022112495 -0.00034403457 -409.70432 0 1142400 -409.70432 -409.70432 4.2405725e-07 -1.223916e-06 -9.2474197e-07 3.4208297e-06 -409.70432 0 1142500 -409.70432 -409.70432 3.1217351e-07 2.8007951e-07 2.9335884e-07 3.6308218e-07 -409.70432 0 1142600 -409.70432 -409.70432 -4.4411199e-08 -2.3931943e-08 -4.6797326e-08 -6.2504326e-08 -409.70432 0 1142602 -409.70432 -409.70432 4.7285275e-09 4.0240979e-09 7.1192565e-09 3.0422281e-09 -409.70432 0 Loop time of 0.632863 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 = -409.70378418 -409.704316683 -409.704316683 Force two-norm initial, final = 0.334603 9.47088e-12 Force max component initial, final = 0.320767 6.10385e-12 Final line search alpha, max atom move = 1 6.10385e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53385 | 0.53385 | 0.53385 | 0.0 | 84.36 Neigh | 0.016016 | 0.016016 | 0.016016 | 0.0 | 2.53 Comm | 0.020619 | 0.020619 | 0.020619 | 0.0 | 3.26 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.03 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.11 Other | | 0.0615 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 1142602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142602 -409.6927 -409.6927 64.413769 -10.222932 -1.6862708 205.15051 -409.6927 0 1142700 -409.69284 -409.69284 1.1158897 1.7704107 0.067333379 1.509925 -409.69284 0 1142800 -409.69284 -409.69284 0.6366951 0.81775807 1.1493611 -0.057033861 -409.69284 0 1142900 -409.69284 -409.69284 0.74098547 1.0303305 1.1897636 0.0028623061 -409.69284 0 1143000 -409.69284 -409.69284 -0.074042364 -0.18628341 -0.022232399 -0.013611283 -409.69284 0 1143100 -409.69284 -409.69284 -0.0060188036 -0.0046929595 -0.010192687 -0.0031707647 -409.69284 0 1143200 -409.69284 -409.69284 -0.00024914954 -0.00030250276 -0.00013925809 -0.00030568778 -409.69284 0 1143300 -409.69284 -409.69284 -3.0598128e-09 -9.5430216e-08 -1.6361595e-08 1.0261237e-07 -409.69284 0 1143400 -409.69284 -409.69284 -1.6215583e-09 -6.2184478e-09 -5.0396955e-09 6.3934685e-09 -409.69284 0 1143405 -409.69284 -409.69284 -1.2740748e-08 -1.5284748e-08 -3.9074045e-10 -2.2546756e-08 -409.69284 0 Loop time of 0.632143 on 1 procs for 803 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 = -409.692696199 -409.692843334 -409.692843334 Force two-norm initial, final = 0.18194 3.04592e-11 Force max component initial, final = 0.175887 1.93302e-11 Final line search alpha, max atom move = 1 1.93302e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53843 | 0.53843 | 0.53843 | 0.0 | 85.17 Neigh | 0.010196 | 0.010196 | 0.010196 | 0.0 | 1.61 Comm | 0.019944 | 0.019944 | 0.019944 | 0.0 | 3.15 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 0.12 Other | | 0.06266 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 1143405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143405 -409.6947 -409.6947 22.304905 26.697632 1.5986356 38.618446 -409.6947 0 1143500 -409.69471 -409.69471 0.67923944 0.78071112 -1.500272 2.7572792 -409.69471 0 1143600 -409.69471 -409.69471 -0.27160714 -0.48624427 0.15426504 -0.48284218 -409.69471 0 1143700 -409.69471 -409.69471 0.00014442717 -0.0018525084 0.0018708816 0.00041490834 -409.69471 0 1143800 -409.69471 -409.69471 -0.00023610582 -0.00053647022 6.1430596e-05 -0.00023327783 -409.69471 0 1143900 -409.69471 -409.69471 7.5795926e-08 3.241786e-07 -2.7463959e-07 1.7784877e-07 -409.69471 0 1143994 -409.69471 -409.69471 -1.2635992e-09 -1.1548515e-09 -1.0185696e-09 -1.6173764e-09 -409.69471 0 Loop time of 0.457598 on 1 procs for 589 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.694698777 -409.694710123 -409.694710123 Force two-norm initial, final = 0.0422984 6.17939e-12 Force max component initial, final = 0.0331117 1.38675e-12 Final line search alpha, max atom move = 1 1.38675e-12 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39302 | 0.39302 | 0.39302 | 0.0 | 85.89 Neigh | 0.003715 | 0.003715 | 0.003715 | 0.0 | 0.81 Comm | 0.014084 | 0.014084 | 0.014084 | 0.0 | 3.08 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.12 Other | | 0.04614 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 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 : 1143994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143994 -409.70936 -409.70936 -24.372186 54.101872 4.0326946 -131.25112 -409.70936 0 1144000 -409.70945 -409.70945 -12.206065 -3.4671668 -33.155905 0.0048770014 -409.70945 0 1144100 -409.70948 -409.70948 1.1989539 1.413987 1.7817815 0.40109329 -409.70948 0 1144200 -409.70948 -409.70948 2.0431487 0.6761216 3.9546289 1.4986956 -409.70948 0 1144300 -409.70948 -409.70948 0.26551971 0.095452031 0.27096441 0.43014268 -409.70948 0 1144400 -409.70948 -409.70948 0.25632028 0.23910145 0.24503207 0.28482733 -409.70948 0 1144500 -409.70948 -409.70948 -0.00076671286 -0.00073776058 -0.00067766129 -0.00088471671 -409.70948 0 1144532 -409.70948 -409.70948 3.3002863e-05 0.00011955476 -6.2778322e-06 -1.4268336e-05 -409.70948 0 Loop time of 0.41304 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 = -409.709356456 -409.709477639 -409.709477639 Force two-norm initial, final = 0.130659 1.58067e-07 Force max component initial, final = 0.112537 1.02503e-07 Final line search alpha, max atom move = 1 1.02503e-07 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3504 | 0.3504 | 0.3504 | 0.0 | 84.84 Neigh | 0.0084624 | 0.0084624 | 0.0084624 | 0.0 | 2.05 Comm | 0.012936 | 0.012936 | 0.012936 | 0.0 | 3.13 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.03 Modify | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.11 Other | | 0.04066 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 1144532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144532 -409.73534 -409.73534 -83.04774 59.219014 1.5060921 -309.86833 -409.73534 0 1144600 -409.73581 -409.73581 0.20670852 12.235544 -17.003773 5.3883551 -409.73581 0 1144700 -409.73583 -409.73583 2.8648586 3.6947952 1.036529 3.8632517 -409.73583 0 1144800 -409.73583 -409.73583 0.62243892 1.7400659 -0.84096429 0.9682151 -409.73583 0 1144900 -409.73583 -409.73583 0.069033929 0.041713888 0.038089694 0.12729821 -409.73583 0 1145000 -409.73583 -409.73583 0.001255638 -0.001003081 0.00602 -0.001250005 -409.73583 0 1145100 -409.73583 -409.73583 -0.00057867292 -3.92832e-05 -0.0018767921 0.00018005656 -409.73583 0 1145200 -409.73583 -409.73583 0.00075610515 0.00065862705 0.0010890952 0.00052059325 -409.73583 0 1145300 -409.73583 -409.73583 3.4718234e-06 3.5005699e-06 3.3987339e-06 3.5161665e-06 -409.73583 0 1145400 -409.73583 -409.73583 -1.8917546e-09 -1.2432738e-09 -5.2449771e-09 8.12987e-10 -409.73583 0 1145403 -409.73583 -409.73583 1.4787323e-08 2.8140515e-08 2.1176576e-08 -4.9551233e-09 -409.73583 0 Loop time of 0.704513 on 1 procs for 871 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.735340392 -409.735831422 -409.735831422 Force two-norm initial, final = 0.28532 3.08546e-11 Force max component initial, final = 0.26568 2.41246e-11 Final line search alpha, max atom move = 1 2.41246e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58738 | 0.58738 | 0.58738 | 0.0 | 83.37 Neigh | 0.024803 | 0.024803 | 0.024803 | 0.0 | 3.52 Comm | 0.022628 | 0.022628 | 0.022628 | 0.0 | 3.21 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.03 Modify | 0.00081873 | 0.00081873 | 0.00081873 | 0.0 | 0.12 Other | | 0.06869 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 1145403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145403 -409.77184 -409.77184 -149.69326 56.672226 -8.7519263 -497.00009 -409.77184 0 1145500 -409.77297 -409.77297 -0.48886428 6.7192002 5.1815184 -13.367311 -409.77297 0 1145600 -409.77298 -409.77298 -0.76429124 -0.09646163 -2.2972383 0.10082623 -409.77298 0 1145700 -409.77298 -409.77298 0.086425926 0.046080279 0.072821477 0.14037602 -409.77298 0 1145800 -409.77298 -409.77298 -2.5894984e-05 -3.3943315e-05 0.0015016597 -0.0015454013 -409.77298 0 1145900 -409.77298 -409.77298 -0.00013276192 8.7774572e-05 -0.00021982794 -0.0002662324 -409.77298 0 1146000 -409.77298 -409.77298 -9.9450238e-08 1.5345536e-06 -1.5003312e-06 -3.3257314e-07 -409.77298 0 1146080 -409.77298 -409.77298 2.7297003e-09 4.2156165e-10 1.8805221e-09 5.8870172e-09 -409.77298 0 Loop time of 0.559183 on 1 procs for 677 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 = -409.77183682 -409.772978777 -409.772978777 Force two-norm initial, final = 0.449368 7.91565e-12 Force max component initial, final = 0.426091 5.04739e-12 Final line search alpha, max atom move = 1 5.04739e-12 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45529 | 0.45529 | 0.45529 | 0.0 | 81.42 Neigh | 0.031488 | 0.031488 | 0.031488 | 0.0 | 5.63 Comm | 0.018326 | 0.018326 | 0.018326 | 0.0 | 3.28 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.03 Modify | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 0.11 Other | | 0.05332 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 1146080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146080 -409.81927 -409.81927 -216.18267 59.707714 -24.530926 -683.72479 -409.81927 0 1146100 -409.82111 -409.82111 -103.16044 -185.71629 35.293432 -159.05846 -409.82111 0 1146200 -409.82133 -409.82133 -26.209592 -32.771006 -19.67052 -26.187251 -409.82133 0 1146300 -409.82134 -409.82134 -2.9995842 -2.8740016 -2.7251707 -3.3995804 -409.82134 0 1146400 -409.82134 -409.82134 0.31143025 0.087024882 -0.30427901 1.1515449 -409.82134 0 1146500 -409.82134 -409.82134 0.15002154 0.028287888 0.1842404 0.23753634 -409.82134 0 1146600 -409.82134 -409.82134 0.015795334 0.010824018 0.019164031 0.017397954 -409.82134 0 1146700 -409.82134 -409.82134 0.00019183401 0.00016881222 0.0003027789 0.0001039109 -409.82134 0 1146800 -409.82134 -409.82134 -3.1231316e-08 -1.0276542e-05 -8.2299837e-07 1.1005847e-05 -409.82134 0 1146879 -409.82134 -409.82134 -2.5226309e-09 -4.7751011e-09 1.5449378e-09 -4.3377293e-09 -409.82134 0 Loop time of 0.667311 on 1 procs for 799 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.819274956 -409.82133633 -409.82133633 Force two-norm initial, final = 0.614342 9.53592e-12 Force max component initial, final = 0.586091 4.09211e-12 Final line search alpha, max atom move = 1 4.09211e-12 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54879 | 0.54879 | 0.54879 | 0.0 | 82.24 Neigh | 0.031473 | 0.031473 | 0.031473 | 0.0 | 4.72 Comm | 0.02166 | 0.02166 | 0.02166 | 0.0 | 3.25 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.02 Modify | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 0.11 Other | | 0.06447 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 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 : 1146879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146879 -409.87848 -409.87848 -266.83213 81.416361 -37.487053 -844.42569 -409.87848 0 1146900 -409.88126 -409.88126 -7.1198756 -7.7210672 8.0423824 -21.680942 -409.88126 0 1147000 -409.88158 -409.88158 -12.383816 -6.524408 -17.804338 -12.822702 -409.88158 0 1147100 -409.88158 -409.88158 -0.061151389 0.96771362 -1.3289859 0.17781814 -409.88158 0 1147200 -409.88158 -409.88158 0.80524814 1.2748517 0.60473387 0.53615883 -409.88158 0 1147300 -409.88158 -409.88158 0.0037379262 0.021825255 -0.0059117106 -0.0046997663 -409.88158 0 1147400 -409.88158 -409.88158 8.3873743e-05 -0.00042368832 0.00035700989 0.00031829966 -409.88158 0 1147500 -409.88158 -409.88158 -1.8349529e-06 -1.731878e-06 -2.6490135e-06 -1.1239673e-06 -409.88158 0 1147600 -409.88158 -409.88158 -1.4211435e-08 1.0977583e-08 -9.1150683e-09 -4.449682e-08 -409.88158 0 1147650 -409.88158 -409.88158 -1.3885224e-08 -6.164314e-08 3.2449236e-08 -1.2461768e-08 -409.88158 0 Loop time of 0.611251 on 1 procs for 771 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 = -409.87847747 -409.88158041 -409.88158041 Force two-norm initial, final = 0.758217 6.23398e-11 Force max component initial, final = 0.723695 5.2811e-11 Final line search alpha, max atom move = 1 5.2811e-11 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50826 | 0.50826 | 0.50826 | 0.0 | 83.15 Neigh | 0.025257 | 0.025257 | 0.025257 | 0.0 | 4.13 Comm | 0.019437 | 0.019437 | 0.019437 | 0.0 | 3.18 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.11 Other | | 0.05747 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 1147650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147650 -409.94907 -409.94907 -290.551 121.74787 -40.265421 -953.13544 -409.94907 0 1147700 -409.95288 -409.95288 -36.963285 -50.842209 -21.935039 -38.112608 -409.95288 0 1147800 -409.95308 -409.95308 1.4798371 4.3102231 0.68010885 -0.55082053 -409.95308 0 1147900 -409.95308 -409.95308 2.0419809 3.5565583 1.5577491 1.0116353 -409.95308 0 1148000 -409.95308 -409.95308 0.44389941 -0.2593187 -0.23574677 1.8267637 -409.95308 0 1148100 -409.95308 -409.95308 -0.012344577 -0.076717728 0.025894474 0.013789521 -409.95308 0 1148200 -409.95308 -409.95308 -2.1125959e-05 -3.2299484e-05 2.7830002e-05 -5.8908395e-05 -409.95308 0 1148300 -409.95308 -409.95308 -1.012822e-06 -9.9810673e-07 -1.115433e-06 -9.2492624e-07 -409.95308 0 1148400 -409.95308 -409.95308 -6.4626928e-09 -6.2368651e-09 -2.9557879e-08 1.6406666e-08 -409.95308 0 1148478 -409.95308 -409.95308 -2.6561758e-09 -9.8328957e-10 -3.4087987e-09 -3.5764391e-09 -409.95308 0 Loop time of 0.659441 on 1 procs for 828 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 = -409.9490704 -409.953083492 -409.953083492 Force two-norm initial, final = 0.858777 4.67207e-12 Force max component initial, final = 0.816656 3.06478e-12 Final line search alpha, max atom move = 1 3.06478e-12 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54715 | 0.54715 | 0.54715 | 0.0 | 82.97 Neigh | 0.026872 | 0.026872 | 0.026872 | 0.0 | 4.07 Comm | 0.022259 | 0.022259 | 0.022259 | 0.0 | 3.38 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.03 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.11 Other | | 0.06227 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 1148478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148478 -410.02853 -410.02853 -290.46998 164.01553 -33.010034 -1002.4154 -410.02853 0 1148500 -410.03278 -410.03278 -9.0155245 -18.228869 -7.4722245 -1.3454799 -410.03278 0 1148600 -410.03311 -410.03311 1.5885697 10.90318 -5.7576698 -0.37980049 -410.03311 0 1148700 -410.03313 -410.03313 1.5215544 3.8892167 1.1262252 -0.45077862 -410.03313 0 1148800 -410.03313 -410.03313 3.0713997 1.2909514 3.8701791 4.0530687 -410.03313 0 1148900 -410.03313 -410.03313 -0.23504814 0.079075146 -0.26414091 -0.52007866 -410.03313 0 1149000 -410.03313 -410.03313 -0.16583762 -0.043104338 0.0045315398 -0.45894006 -410.03313 0 1149100 -410.03313 -410.03313 -0.16689591 0.045921125 -0.2974268 -0.24918207 -410.03313 0 1149200 -410.03313 -410.03313 -0.46580224 -0.46319008 -0.66020554 -0.27401109 -410.03313 0 1149300 -410.03313 -410.03313 -0.00084166151 -0.0032128773 -0.00048065109 0.0011685438 -410.03313 0 1149400 -410.03313 -410.03313 -2.4382727e-07 -4.8203635e-07 -2.9376966e-07 4.4324205e-08 -410.03313 0 1149475 -410.03313 -410.03313 -1.4268694e-09 -3.9642116e-09 -1.1451693e-08 1.1135297e-08 -410.03313 0 Loop time of 0.772078 on 1 procs for 997 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 = -410.028531421 -410.033127511 -410.033127511 Force two-norm initial, final = 0.908695 1.63928e-11 Force max component initial, final = 0.858647 9.80682e-12 Final line search alpha, max atom move = 1 9.80682e-12 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64131 | 0.64131 | 0.64131 | 0.0 | 83.06 Neigh | 0.031973 | 0.031973 | 0.031973 | 0.0 | 4.14 Comm | 0.024598 | 0.024598 | 0.024598 | 0.0 | 3.19 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00085759 | 0.00085759 | 0.00085759 | 0.0 | 0.11 Other | | 0.07315 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 1149475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149475 -410.11245 -410.11245 -278.14372 187.65732 -22.751446 -999.33704 -410.11245 0 1149500 -410.11689 -410.11689 -122.27474 -27.626489 -182.59864 -156.5991 -410.11689 0 1149600 -410.11721 -410.11721 -2.2577328 1.7961314 0.6542604 -9.2235903 -410.11721 0 1149700 -410.11722 -410.11722 0.75438502 0.81395614 0.70041388 0.74878502 -410.11722 0 1149800 -410.11722 -410.11722 0.0034519076 -0.054937109 0.14507121 -0.07977838 -410.11722 0 1149835 -410.11722 -410.11722 -0.02369204 -0.042757213 -0.0070787434 -0.021240163 -410.11722 0 Loop time of 0.311446 on 1 procs for 360 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.112449655 -410.117217785 -410.117217785 Force two-norm initial, final = 0.911023 4.26049e-05 Force max component initial, final = 0.855783 3.65973e-05 Final line search alpha, max atom move = 1 3.65973e-05 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2435 | 0.2435 | 0.2435 | 0.0 | 78.18 Neigh | 0.028724 | 0.028724 | 0.028724 | 0.0 | 9.22 Comm | 0.010501 | 0.010501 | 0.010501 | 0.0 | 3.37 Output | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.02 Modify | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.10 Other | | 0.02834 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 1149835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149835 -410.19524 -410.19524 -265.84276 172.94699 -18.36432 -952.11096 -410.19524 0 1149900 -410.19966 -410.19966 -6.1390429 -14.18332 5.8142938 -10.048103 -410.19966 0 1150000 -410.19973 -410.19973 -1.3587224 -0.6766104 -3.2370383 -0.16251851 -410.19973 0 1150100 -410.19973 -410.19973 -2.941986 -4.8209052 0.96680784 -4.9718606 -410.19973 0 1150200 -410.19973 -410.19973 -0.0048279295 -0.041292298 0.0059381798 0.02087033 -410.19973 0 1150300 -410.19973 -410.19973 0.0063756827 0.025591635 0.0049817771 -0.011446364 -410.19973 0 1150359 -410.19973 -410.19973 -0.0042110089 0.039038978 -0.009444386 -0.042227618 -410.19973 0 Loop time of 0.451072 on 1 procs for 524 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 = -410.195237413 -410.199731386 -410.199731386 Force two-norm initial, final = 0.868459 5.08688e-05 Force max component initial, final = 0.81514 3.61608e-05 Final line search alpha, max atom move = 1 3.61608e-05 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3614 | 0.3614 | 0.3614 | 0.0 | 80.12 Neigh | 0.032052 | 0.032052 | 0.032052 | 0.0 | 7.11 Comm | 0.015272 | 0.015272 | 0.015272 | 0.0 | 3.39 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.03 Modify | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.10 Other | | 0.04176 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 1150359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150359 -410.27066 -410.27066 -253.34646 117.55401 -21.882838 -855.71055 -410.27066 0 1150400 -410.27426 -410.27426 -4.6489869 2.3464215 -1.3704045 -14.922978 -410.27426 0 1150500 -410.27437 -410.27437 -0.4956483 -2.3670081 2.0954295 -1.2153664 -410.27437 0 1150600 -410.27437 -410.27437 3.8767093 5.8565415 2.8647318 2.9088545 -410.27437 0 1150700 -410.27437 -410.27437 -0.4644583 -0.49151559 -1.3937192 0.49185994 -410.27437 0 1150800 -410.27437 -410.27437 -0.0013898038 -0.00072610291 -0.00018030524 -0.0032630032 -410.27437 0 1150826 -410.27437 -410.27437 -0.0082987624 -0.0048160191 -0.0084300881 -0.01165018 -410.27437 0 Loop time of 0.394639 on 1 procs for 467 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 = -410.270660096 -410.274373953 -410.274373953 Force two-norm initial, final = 0.776341 1.37838e-05 Force max component initial, final = 0.732438 9.97388e-06 Final line search alpha, max atom move = 1 9.97388e-06 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31782 | 0.31782 | 0.31782 | 0.0 | 80.53 Neigh | 0.025721 | 0.025721 | 0.025721 | 0.0 | 6.52 Comm | 0.013068 | 0.013068 | 0.013068 | 0.0 | 3.31 Output | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.20 Modify | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.10 Other | | 0.03683 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1150826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150826 -410.33198 -410.33198 -225.25293 38.419977 -22.538046 -691.64073 -410.33198 0 1150900 -410.33439 -410.33439 -4.2117714 -7.2596098 -2.672282 -2.7034225 -410.33439 0 1151000 -410.33443 -410.33443 0.51713184 0.99937262 1.5976673 -1.0456444 -410.33443 0 1151100 -410.33443 -410.33443 1.4177342 2.0982313 0.17476669 1.9802047 -410.33443 0 1151200 -410.33443 -410.33443 1.4717762 0.19357205 2.158642 2.0631147 -410.33443 0 1151300 -410.33443 -410.33443 0.0048381502 0.094079009 0.017812193 -0.097376752 -410.33443 0 1151400 -410.33443 -410.33443 0.034688328 0.010055969 0.0011282815 0.092880735 -410.33443 0 1151500 -410.33443 -410.33443 0.025350524 0.036272559 0.043558297 -0.0037792834 -410.33443 0 1151600 -410.33443 -410.33443 -0.0033026178 0.0052421294 -0.012925042 -0.0022249409 -410.33443 0 1151700 -410.33443 -410.33443 -0.00010859665 -0.00050467255 0.00011840979 6.0472796e-05 -410.33443 0 1151800 -410.33443 -410.33443 3.1461074e-08 4.7048699e-07 2.3709959e-07 -6.1320335e-07 -410.33443 0 1151900 -410.33443 -410.33443 4.343763e-09 -4.2061041e-08 2.1759379e-09 5.2916392e-08 -410.33443 0 1151922 -410.33443 -410.33443 1.9645277e-09 1.0033532e-09 -1.3791869e-10 5.0281485e-09 -410.33443 0 Loop time of 0.90165 on 1 procs for 1096 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 = -410.331980101 -410.334427905 -410.334427905 Force two-norm initial, final = 0.623356 5.24902e-12 Force max component initial, final = 0.591876 4.30353e-12 Final line search alpha, max atom move = 1 4.30353e-12 Iterations, force evaluations = 1096 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75227 | 0.75227 | 0.75227 | 0.0 | 83.43 Neigh | 0.031817 | 0.031817 | 0.031817 | 0.0 | 3.53 Comm | 0.029467 | 0.029467 | 0.029467 | 0.0 | 3.27 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.0010211 | 0.0010211 | 0.0010211 | 0.0 | 0.11 Other | | 0.08689 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15645 ave 15645 max 15645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15645 Ave neighs/atom = 134.871 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 : 1151922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151922 -410.37245 -410.37245 -167.70228 -45.206687 -8.1019546 -449.79819 -410.37245 0 1152000 -410.37348 -410.37348 -0.42710953 0.1035124 6.0593638 -7.4442048 -410.37348 0 1152100 -410.3735 -410.3735 -2.4553184 -5.2755981 -1.659579 -0.43077792 -410.3735 0 1152200 -410.3735 -410.3735 -0.14417896 -0.087904175 -0.20984854 -0.13478416 -410.3735 0 1152300 -410.3735 -410.3735 -0.67431156 -0.67075982 -0.86713643 -0.48503844 -410.3735 0 1152400 -410.3735 -410.3735 0.0019834363 -0.00091613009 -0.0029149343 0.0097813733 -410.3735 0 1152500 -410.3735 -410.3735 0.00020483883 -0.0001400077 0.00015506363 0.00059946056 -410.3735 0 1152600 -410.3735 -410.3735 6.8075817e-05 3.4998038e-05 8.9300308e-05 7.9929104e-05 -410.3735 0 1152641 -410.3735 -410.3735 -3.9047851e-07 -5.7148242e-06 7.5359788e-06 -2.9925901e-06 -410.3735 0 Loop time of 0.58359 on 1 procs for 719 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 = -410.372454631 -410.373502258 -410.373502258 Force two-norm initial, final = 0.406927 1.06657e-08 Force max component initial, final = 0.384846 6.44676e-09 Final line search alpha, max atom move = 1 6.44676e-09 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48265 | 0.48265 | 0.48265 | 0.0 | 82.70 Neigh | 0.025664 | 0.025664 | 0.025664 | 0.0 | 4.40 Comm | 0.018696 | 0.018696 | 0.018696 | 0.0 | 3.20 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.03 Modify | 0.0006485 | 0.0006485 | 0.0006485 | 0.0 | 0.11 Other | | 0.05578 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 1152641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152641 -410.38716 -410.38716 -83.783083 -123.54792 23.062424 -150.86375 -410.38716 0 1152700 -410.38731 -410.38731 -7.0321431 -10.827351 2.1198016 -12.38888 -410.38731 0 1152800 -410.38731 -410.38731 -0.8581449 -1.5106257 -0.054939941 -1.0088691 -410.38731 0 1152900 -410.38732 -410.38732 -0.89284931 -1.4404359 -1.0927876 -0.14532439 -410.38732 0 1153000 -410.38732 -410.38732 -0.14452106 -0.76402249 0.74793595 -0.41747664 -410.38732 0 1153100 -410.38732 -410.38732 -0.002899562 -0.0087825831 0.035581447 -0.03549755 -410.38732 0 1153200 -410.38732 -410.38732 -7.1647356e-06 -6.7425553e-05 0.00016464921 -0.00011871786 -410.38732 0 1153300 -410.38732 -410.38732 -0.00058177136 -0.00043577857 -0.00083332532 -0.00047621019 -410.38732 0 1153400 -410.38732 -410.38732 6.8392082e-08 3.2918262e-07 -2.16734e-07 9.2727631e-08 -410.38732 0 1153420 -410.38732 -410.38732 -6.2587204e-08 -3.2662754e-08 -6.5882304e-08 -8.9216555e-08 -410.38732 0 Loop time of 0.611334 on 1 procs for 779 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 = -410.387162513 -410.387315262 -410.387315262 Force two-norm initial, final = 0.17474 9.95485e-11 Force max component initial, final = 0.129061 7.63229e-11 Final line search alpha, max atom move = 1 7.63229e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5222 | 0.5222 | 0.5222 | 0.0 | 85.42 Neigh | 0.010041 | 0.010041 | 0.010041 | 0.0 | 1.64 Comm | 0.018869 | 0.018869 | 0.018869 | 0.0 | 3.09 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.03 Modify | 0.00067973 | 0.00067973 | 0.00067973 | 0.0 | 0.11 Other | | 0.05936 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1153420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153420 -410.37528 -410.37528 9.1370188 -191.2007 64.006718 154.60504 -410.37528 0 1153500 -410.37544 -410.37544 -3.5485934 -8.2384512 0.89120063 -3.2985297 -410.37544 0 1153600 -410.37545 -410.37545 -0.95712271 -1.4073219 2.1551153 -3.6191615 -410.37545 0 1153700 -410.37545 -410.37545 1.0580532 1.9391832 0.86939517 0.36558124 -410.37545 0 1153800 -410.37545 -410.37545 -0.00053659552 -0.1232814 0.025114603 0.096557011 -410.37545 0 1153900 -410.37545 -410.37545 -0.00016563212 0.00024584792 -0.00059858876 -0.00014415551 -410.37545 0 1154000 -410.37545 -410.37545 -8.4273619e-07 -3.4589425e-05 -3.7475469e-05 6.9536686e-05 -410.37545 0 1154100 -410.37545 -410.37545 -2.5773563e-07 -1.8054522e-07 -6.6104362e-07 6.8381958e-08 -410.37545 0 1154112 -410.37545 -410.37545 -7.8257946e-08 2.4744667e-07 1.0697982e-07 -5.8920033e-07 -410.37545 0 Loop time of 0.524794 on 1 procs for 692 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 = -410.375275633 -410.375446989 -410.375446989 Force two-norm initial, final = 0.223238 6.08131e-10 Force max component initial, final = 0.163558 5.03977e-10 Final line search alpha, max atom move = 1 5.03977e-10 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44586 | 0.44586 | 0.44586 | 0.0 | 84.96 Neigh | 0.010434 | 0.010434 | 0.010434 | 0.0 | 1.99 Comm | 0.017068 | 0.017068 | 0.017068 | 0.0 | 3.25 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.11 Other | | 0.05072 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 1154112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154112 -410.34057 -410.34057 89.371539 -245.07905 104.07094 409.12272 -410.34057 0 1154200 -410.34146 -410.34146 -2.1158737 -0.084904483 -3.2852026 -2.977514 -410.34146 0 1154300 -410.34146 -410.34146 -1.477532 -0.19784598 -2.5728484 -1.6619017 -410.34146 0 1154400 -410.34146 -410.34146 -2.2281275 -2.3321736 -1.8131139 -2.539095 -410.34146 0 1154500 -410.34146 -410.34146 -0.022647029 -1.1404211 0.036675653 1.0358044 -410.34146 0 1154600 -410.34146 -410.34146 0.18024876 0.21347742 0.22344578 0.10382309 -410.34146 0 1154700 -410.34146 -410.34146 -0.019371229 -0.0091929855 -0.0024860828 -0.046434618 -410.34146 0 1154800 -410.34146 -410.34146 -0.00010289808 -0.00054215042 -0.00057302891 0.00080648509 -410.34146 0 1154893 -410.34146 -410.34146 3.8859321e-07 1.2608603e-06 9.6026209e-07 -1.0553428e-06 -410.34146 0 Loop time of 0.635125 on 1 procs for 781 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 = -410.340570128 -410.34146194 -410.34146194 Force two-norm initial, final = 0.435018 1.74995e-09 Force max component initial, final = 0.349978 1.07891e-09 Final line search alpha, max atom move = 1 1.07891e-09 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53666 | 0.53666 | 0.53666 | 0.0 | 84.50 Neigh | 0.014454 | 0.014454 | 0.014454 | 0.0 | 2.28 Comm | 0.020139 | 0.020139 | 0.020139 | 0.0 | 3.17 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.11 Other | | 0.06309 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 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 : 1154893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154893 -410.28964 -410.28964 145.00034 -281.53411 133.94159 582.59355 -410.28964 0 1154900 -410.29094 -410.29094 -13.392961 -68.491002 7.7561119 20.556006 -410.29094 0 1155000 -410.29138 -410.29138 -0.65469105 -1.6938959 -1.5121278 1.2419505 -410.29138 0 1155100 -410.29138 -410.29138 0.94939546 0.96504142 0.28946537 1.5936796 -410.29138 0 1155200 -410.29138 -410.29138 0.047212369 0.091472637 -0.021145321 0.071309791 -410.29138 0 1155300 -410.29138 -410.29138 3.2421372e-05 -1.5531086e-05 -3.4735427e-05 0.00014753063 -410.29138 0 1155400 -410.29138 -410.29138 1.1871347e-06 9.0973412e-07 1.4105934e-06 1.2410765e-06 -410.29138 0 1155492 -410.29138 -410.29138 5.0638872e-08 6.0861671e-08 6.3056078e-08 2.7998867e-08 -410.29138 0 Loop time of 0.464884 on 1 procs for 599 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.289636428 -410.291383172 -410.291383172 Force two-norm initial, final = 0.591777 8.15313e-11 Force max component initial, final = 0.498405 5.39442e-11 Final line search alpha, max atom move = 1 5.39442e-11 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38205 | 0.38205 | 0.38205 | 0.0 | 82.18 Neigh | 0.02385 | 0.02385 | 0.02385 | 0.0 | 5.13 Comm | 0.015066 | 0.015066 | 0.015066 | 0.0 | 3.24 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.02 Modify | 0.00046897 | 0.00046897 | 0.00046897 | 0.0 | 0.10 Other | | 0.04334 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 1155492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155492 -410.22964 -410.22964 179.6215 -292.91515 149.21253 682.56711 -410.22964 0 1155500 -410.23142 -410.23142 203.81472 100.25747 333.59886 177.58785 -410.23142 0 1155600 -410.23197 -410.23197 -0.47010396 8.0802334 -0.30667055 -9.1838747 -410.23197 0 1155700 -410.23197 -410.23197 -0.86448815 -1.6207509 -0.54495576 -0.42775785 -410.23197 0 1155800 -410.23197 -410.23197 -0.54141119 -0.81260221 -1.2535303 0.44189898 -410.23197 0 1155900 -410.23197 -410.23197 -0.13463835 -0.20070626 -0.14559892 -0.057609857 -410.23197 0 1156000 -410.23197 -410.23197 -0.042107948 -0.003772709 -0.12691548 0.0043643398 -410.23197 0 1156100 -410.23197 -410.23197 -0.065323954 -0.08150942 -0.025348949 -0.089113492 -410.23197 0 1156200 -410.23197 -410.23197 -6.7473816e-05 0.0049629093 -0.0076773618 0.002512031 -410.23197 0 1156285 -410.23197 -410.23197 9.0152322e-05 7.9690426e-05 8.9692734e-05 0.00010107381 -410.23197 0 Loop time of 0.62352 on 1 procs for 793 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 = -410.22964187 -410.231973912 -410.231973912 Force two-norm initial, final = 0.679891 1.34518e-07 Force max component initial, final = 0.583995 8.64627e-08 Final line search alpha, max atom move = 1 8.64627e-08 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52396 | 0.52396 | 0.52396 | 0.0 | 84.03 Neigh | 0.018206 | 0.018206 | 0.018206 | 0.0 | 2.92 Comm | 0.02036 | 0.02036 | 0.02036 | 0.0 | 3.27 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00073123 | 0.00073123 | 0.00073123 | 0.0 | 0.12 Other | | 0.06012 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 1156285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156285 -410.16718 -410.16718 201.52573 -272.38323 150.21117 726.74924 -410.16718 0 1156300 -410.16942 -410.16942 -19.629853 13.750713 17.113519 -89.75379 -410.16942 0 1156400 -410.1697 -410.1697 13.379812 10.441238 15.005262 14.692935 -410.1697 0 1156500 -410.16971 -410.16971 -0.59237233 -1.0907039 -0.60113711 -0.085275956 -410.16971 0 1156600 -410.16971 -410.16971 -0.060080722 0.040140214 -0.09543681 -0.12494557 -410.16971 0 1156700 -410.16971 -410.16971 0.0040598428 -0.017700985 0.04302191 -0.013141397 -410.16971 0 1156800 -410.16971 -410.16971 0.00041153579 0.00056139461 0.00030603281 0.00036717995 -410.16971 0 1156900 -410.16971 -410.16971 6.1303364e-07 5.461774e-07 6.928444e-07 6.0007913e-07 -410.16971 0 1157000 -410.16971 -410.16971 2.1208039e-08 3.3569454e-08 1.2427472e-08 1.7627191e-08 -410.16971 0 1157028 -410.16971 -410.16971 -6.6159789e-10 4.7285701e-09 3.6525905e-09 -1.0365954e-08 -410.16971 0 Loop time of 0.605191 on 1 procs for 743 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 = -410.167175494 -410.169706281 -410.169706281 Force two-norm initial, final = 0.709568 1.20169e-11 Force max component initial, final = 0.621881 8.86877e-12 Final line search alpha, max atom move = 1 8.86877e-12 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49738 | 0.49738 | 0.49738 | 0.0 | 82.19 Neigh | 0.028786 | 0.028786 | 0.028786 | 0.0 | 4.76 Comm | 0.019639 | 0.019639 | 0.019639 | 0.0 | 3.25 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.02 Modify | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 0.11 Other | | 0.05858 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 1157028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157028 -410.10782 -410.10782 217.67776 -212.44038 141.90142 723.57223 -410.10782 0 1157100 -410.11017 -410.11017 3.6396054 -0.55605834 4.7304071 6.7444673 -410.11017 0 1157200 -410.1102 -410.1102 0.19677545 0.37474485 0.63113369 -0.41555219 -410.1102 0 1157300 -410.1102 -410.1102 0.063627596 0.3548883 -0.47826567 0.31426016 -410.1102 0 1157400 -410.1102 -410.1102 -4.3337051e-05 -0.00092368227 -0.0009113847 0.0017050558 -410.1102 0 1157500 -410.1102 -410.1102 2.9266945e-09 4.295691e-08 4.2256067e-08 -7.6432894e-08 -410.1102 0 1157592 -410.1102 -410.1102 -2.8444352e-09 -2.0751056e-09 1.1179395e-09 -7.5761396e-09 -410.1102 0 Loop time of 0.434343 on 1 procs for 564 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.10781527 -410.110196075 -410.110196075 Force two-norm initial, final = 0.68844 1.30311e-11 Force max component initial, final = 0.619258 6.48309e-12 Final line search alpha, max atom move = 1 6.48309e-12 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35909 | 0.35909 | 0.35909 | 0.0 | 82.68 Neigh | 0.019297 | 0.019297 | 0.019297 | 0.0 | 4.44 Comm | 0.01416 | 0.01416 | 0.01416 | 0.0 | 3.26 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.12 Other | | 0.0412 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 1157592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157592 -410.05579 -410.05579 226.47226 -122.44892 127.23197 674.63374 -410.05579 0 1157600 -410.05725 -410.05725 158.00516 21.430214 238.36675 214.2185 -410.05725 0 1157700 -410.05776 -410.05776 -2.6271188 -1.1352723 6.5981026 -13.344187 -410.05776 0 1157800 -410.05776 -410.05776 -0.84951206 0.67059637 -1.963637 -1.2554955 -410.05776 0 1157900 -410.05776 -410.05776 -0.75580169 -0.23880534 0.027640212 -2.05624 -410.05776 0 1158000 -410.05776 -410.05776 -0.15008471 -0.13353552 -0.12111038 -0.19560824 -410.05776 0 1158100 -410.05776 -410.05776 -0.00098199643 0.0032595753 -0.012762031 0.0065564665 -410.05776 0 1158200 -410.05776 -410.05776 -6.7280228e-05 0.00028121143 -0.00016110412 -0.000321948 -410.05776 0 1158231 -410.05776 -410.05776 -0.00016551896 9.2840593e-06 -7.0463884e-05 -0.00043537706 -410.05776 0 Loop time of 0.52083 on 1 procs for 639 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 = -410.055790654 -410.057762339 -410.057762339 Force two-norm initial, final = 0.625222 4.53818e-07 Force max component initial, final = 0.577474 3.72642e-07 Final line search alpha, max atom move = 1 3.72642e-07 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4237 | 0.4237 | 0.4237 | 0.0 | 81.35 Neigh | 0.027538 | 0.027538 | 0.027538 | 0.0 | 5.29 Comm | 0.017093 | 0.017093 | 0.017093 | 0.0 | 3.28 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.03 Modify | 0.00053573 | 0.00053573 | 0.00053573 | 0.0 | 0.10 Other | | 0.05183 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 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 : 1158231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158231 -410.01384 -410.01384 216.08777 -38.730897 106.0388 580.9554 -410.01384 0 1158300 -410.01523 -410.01523 20.600769 29.271696 4.6051708 27.925439 -410.01523 0 1158400 -410.01524 -410.01524 2.0480439 4.0626113 3.3323751 -1.2508547 -410.01524 0 1158500 -410.01524 -410.01524 0.13882752 0.21411761 -1.2810394 1.4834044 -410.01524 0 1158600 -410.01524 -410.01524 0.067166966 0.11781125 0.01429454 0.069395111 -410.01524 0 1158629 -410.01524 -410.01524 0.14896014 0.11584303 0.16201014 0.16902724 -410.01524 0 Loop time of 0.342817 on 1 procs for 398 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 = -410.013837575 -410.015242688 -410.015242688 Force two-norm initial, final = 0.52979 0.000223994 Force max component initial, final = 0.497378 0.000144704 Final line search alpha, max atom move = 1 0.000144704 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27564 | 0.27564 | 0.27564 | 0.0 | 80.40 Neigh | 0.022403 | 0.022403 | 0.022403 | 0.0 | 6.53 Comm | 0.011832 | 0.011832 | 0.011832 | 0.0 | 3.45 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 0.11 Other | | 0.0325 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 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 : 1158629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158629 -409.98335 -409.98335 177.84352 3.8903983 78.04797 451.59218 -409.98335 0 1158700 -409.98415 -409.98415 0.35222908 1.6687545 -8.3436474 7.7315801 -409.98415 0 1158800 -409.98416 -409.98416 -0.37863127 -1.6186517 -0.79626085 1.2790187 -409.98416 0 1158900 -409.98416 -409.98416 0.022501148 -0.23851247 0.14452909 0.16148682 -409.98416 0 1159000 -409.98416 -409.98416 0.11504423 0.11358504 0.10704805 0.12449959 -409.98416 0 1159025 -409.98416 -409.98416 -0.00098074589 0.0053642427 -0.01114768 0.0028411993 -409.98416 0 Loop time of 0.320767 on 1 procs for 396 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.983353085 -409.984162079 -409.984162079 Force two-norm initial, final = 0.408932 1.19804e-05 Force max component initial, final = 0.386693 9.54709e-06 Final line search alpha, max atom move = 1 9.54709e-06 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25938 | 0.25938 | 0.25938 | 0.0 | 80.86 Neigh | 0.020159 | 0.020159 | 0.020159 | 0.0 | 6.28 Comm | 0.010619 | 0.010619 | 0.010619 | 0.0 | 3.31 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.11 Other | | 0.0302 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 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 : 1159025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159025 -409.96484 -409.96484 119.68036 9.5962821 46.627356 302.81743 -409.96484 0 1159100 -409.96517 -409.96517 -0.73294938 -0.80513608 -0.78115849 -0.61255357 -409.96517 0 1159200 -409.96517 -409.96517 0.33671074 0.49135339 -0.0093685896 0.52814741 -409.96517 0 1159300 -409.96517 -409.96517 0.06310418 0.015058899 -0.32077208 0.49502572 -409.96517 0 1159400 -409.96517 -409.96517 0.0046604996 0.0070169871 0.055222708 -0.048258196 -409.96517 0 1159500 -409.96517 -409.96517 7.3593579e-06 -8.8047665e-05 -5.2636843e-05 0.00016276258 -409.96517 0 1159600 -409.96517 -409.96517 1.59234e-06 1.4468199e-06 1.7601754e-06 1.5700245e-06 -409.96517 0 1159700 -409.96517 -409.96517 -7.4162706e-08 -3.2777314e-08 7.0445779e-09 -1.9675538e-07 -409.96517 0 1159800 -409.96517 -409.96517 3.1898866e-08 2.5606434e-08 4.8406881e-08 2.1683283e-08 -409.96517 0 1159868 -409.96517 -409.96517 -1.1069794e-09 -2.1471485e-09 -1.7134753e-09 5.3968544e-10 -409.96517 0 Loop time of 0.651207 on 1 procs for 843 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 = -409.964838511 -409.965168545 -409.965168545 Force two-norm initial, final = 0.271784 3.22285e-12 Force max component initial, final = 0.259336 1.83904e-12 Final line search alpha, max atom move = 1 1.83904e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54867 | 0.54867 | 0.54867 | 0.0 | 84.25 Neigh | 0.016477 | 0.016477 | 0.016477 | 0.0 | 2.53 Comm | 0.021204 | 0.021204 | 0.021204 | 0.0 | 3.26 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 0.12 Other | | 0.06391 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1159868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159868 -409.95845 -409.95845 62.295888 17.632816 18.164767 151.09008 -409.95845 0 1159900 -409.95851 -409.95851 -3.455206 -9.6571784 7.7882746 -8.4967143 -409.95851 0 1160000 -409.95852 -409.95852 2.6532514 3.6238312 1.3145036 3.0214194 -409.95852 0 1160100 -409.95852 -409.95852 -0.049307847 0.021635849 -0.066127554 -0.10343183 -409.95852 0 1160200 -409.95852 -409.95852 -0.00061842491 -8.1436724e-05 -6.5048486e-05 -0.0017087895 -409.95852 0 1160300 -409.95852 -409.95852 1.100202e-06 1.6489861e-06 1.6006133e-06 5.1006666e-08 -409.95852 0 1160385 -409.95852 -409.95852 -3.3073872e-08 -4.847237e-08 -2.3775965e-08 -2.697328e-08 -409.95852 0 Loop time of 0.396682 on 1 procs for 517 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.958452706 -409.958516567 -409.958516567 Force two-norm initial, final = 0.13398 5.47183e-11 Force max component initial, final = 0.129408 4.15183e-11 Final line search alpha, max atom move = 1 4.15183e-11 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33765 | 0.33765 | 0.33765 | 0.0 | 85.12 Neigh | 0.005127 | 0.005127 | 0.005127 | 0.0 | 1.29 Comm | 0.012093 | 0.012093 | 0.012093 | 0.0 | 3.05 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 0.11 Other | | 0.04127 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1160385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160385 -409.96412 -409.96412 7.1054525 31.547341 -7.7938002 -2.4371829 -409.96412 0 1160400 -409.96415 -409.96415 -0.77341573 -0.37233129 -1.182478 -0.76543788 -409.96415 0 1160500 -409.96415 -409.96415 0.28018079 -0.21756108 0.4119651 0.64613835 -409.96415 0 1160600 -409.96415 -409.96415 -0.0057247371 -0.0065971958 -0.0059244113 -0.0046526043 -409.96415 0 1160700 -409.96415 -409.96415 7.2246018e-05 5.3969454e-05 -0.00015512312 0.00031789172 -409.96415 0 1160800 -409.96415 -409.96415 2.8821404e-08 8.7614232e-08 5.2599299e-08 -5.3749318e-08 -409.96415 0 1160809 -409.96415 -409.96415 1.3597924e-09 -3.4457991e-10 6.8558157e-09 -2.4318584e-09 -409.96415 0 Loop time of 0.313502 on 1 procs for 424 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.964122791 -409.964150456 -409.964150456 Force two-norm initial, final = 0.0378384 1.90818e-11 Force max component initial, final = 0.0270215 5.87234e-12 Final line search alpha, max atom move = 1 5.87234e-12 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2693 | 0.2693 | 0.2693 | 0.0 | 85.90 Neigh | 0.0021148 | 0.0021148 | 0.0021148 | 0.0 | 0.67 Comm | 0.0094426 | 0.0094426 | 0.0094426 | 0.0 | 3.01 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.03 Modify | 0.00037432 | 0.00037432 | 0.00037432 | 0.0 | 0.12 Other | | 0.03219 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1160809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160809 -409.98146 -409.98146 -58.424264 24.375036 -35.285733 -164.36209 -409.98146 0 1160900 -409.98169 -409.98169 3.7799549 3.1837195 -1.2424603 9.3986054 -409.98169 0 1161000 -409.98169 -409.98169 -0.56417232 -0.88818217 -1.0449894 0.24065458 -409.98169 0 1161100 -409.98169 -409.98169 -0.095923592 -0.30965425 0.12857457 -0.10669109 -409.98169 0 1161200 -409.98169 -409.98169 0.33518324 0.40520184 0.29571648 0.30463139 -409.98169 0 1161300 -409.98169 -409.98169 -0.005098321 -0.010524316 -0.0046815631 -8.9083717e-05 -409.98169 0 1161400 -409.98169 -409.98169 -8.0831829e-05 -0.00084221364 -0.0011970602 0.0017967783 -409.98169 0 1161500 -409.98169 -409.98169 0.00020884144 0.00030586455 2.1813848e-05 0.00029884593 -409.98169 0 1161600 -409.98169 -409.98169 -1.5253352e-08 9.396898e-09 -4.3949152e-08 -1.1207802e-08 -409.98169 0 1161652 -409.98169 -409.98169 -4.2791864e-09 -3.7403412e-09 -2.5103742e-09 -6.586844e-09 -409.98169 0 Loop time of 0.652649 on 1 procs for 843 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 = -409.981458322 -409.981689404 -409.981689404 Force two-norm initial, final = 0.16033 1.64636e-11 Force max component initial, final = 0.140782 5.64193e-12 Final line search alpha, max atom move = 1 5.64193e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55334 | 0.55334 | 0.55334 | 0.0 | 84.78 Neigh | 0.012033 | 0.012033 | 0.012033 | 0.0 | 1.84 Comm | 0.020503 | 0.020503 | 0.020503 | 0.0 | 3.14 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00077176 | 0.00077176 | 0.00077176 | 0.0 | 0.12 Other | | 0.06586 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1161652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161652 -410.01 -410.01 -123.73924 18.364417 -63.156898 -326.42523 -410.01 0 1161700 -410.01064 -410.01064 6.7186725 1.015652 16.069033 3.0713327 -410.01064 0 1161800 -410.01066 -410.01066 4.4963654 3.278171 10.998818 -0.78789272 -410.01066 0 1161900 -410.01067 -410.01067 1.9795568 1.4463952 1.6229128 2.8693624 -410.01067 0 1162000 -410.01067 -410.01067 1.5866792 1.9612045 1.6111049 1.1877281 -410.01067 0 1162100 -410.01067 -410.01067 0.016254049 0.061743129 0.039500712 -0.052481694 -410.01067 0 1162200 -410.01067 -410.01067 0.00032544739 0.00053351269 0.00027683201 0.00016599745 -410.01067 0 1162282 -410.01067 -410.01067 1.1226731e-05 1.2067723e-05 2.6441906e-05 -4.8294359e-06 -410.01067 0 Loop time of 0.523037 on 1 procs for 630 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.01000386 -410.010669542 -410.010669542 Force two-norm initial, final = 0.305182 2.52798e-08 Force max component initial, final = 0.27958 2.26448e-08 Final line search alpha, max atom move = 1 2.26448e-08 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42642 | 0.42642 | 0.42642 | 0.0 | 81.53 Neigh | 0.027988 | 0.027988 | 0.027988 | 0.0 | 5.35 Comm | 0.017215 | 0.017215 | 0.017215 | 0.0 | 3.29 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00062251 | 0.00062251 | 0.00062251 | 0.0 | 0.12 Other | | 0.05068 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 1162282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162282 -410.04924 -410.04924 -168.15505 51.826898 -86.184805 -470.10723 -410.04924 0 1162300 -410.05036 -410.05036 4.2203615 42.963217 -9.508744 -20.793388 -410.05036 0 1162400 -410.05047 -410.05047 1.3226814 2.0402846 0.53066993 1.3970896 -410.05047 0 1162500 -410.05047 -410.05047 -0.49038852 -0.23688315 -0.72684799 -0.50743441 -410.05047 0 1162600 -410.05047 -410.05047 -0.1708983 -0.015595326 -0.26860471 -0.22849487 -410.05047 0 1162700 -410.05047 -410.05047 -0.0013664718 0.023687241 0.0021716672 -0.029958324 -410.05047 0 1162800 -410.05047 -410.05047 2.0453159e-05 0.00062446954 -8.7769702e-05 -0.00047534036 -410.05047 0 1162900 -410.05047 -410.05047 2.8269528e-06 3.1062225e-05 -1.3621057e-05 -8.9603101e-06 -410.05047 0 1163000 -410.05047 -410.05047 -7.1685779e-08 3.2383894e-07 -1.814706e-08 -5.2074921e-07 -410.05047 0 1163071 -410.05047 -410.05047 -7.6780453e-10 1.3222383e-08 -1.3077205e-08 -2.4485907e-09 -410.05047 0 Loop time of 0.644275 on 1 procs for 789 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.049237579 -410.050474808 -410.050474808 Force two-norm initial, final = 0.436044 2.6137e-11 Force max component initial, final = 0.402598 1.13213e-11 Final line search alpha, max atom move = 1 1.13213e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51973 | 0.51973 | 0.51973 | 0.0 | 80.67 Neigh | 0.040355 | 0.040355 | 0.040355 | 0.0 | 6.26 Comm | 0.021496 | 0.021496 | 0.021496 | 0.0 | 3.34 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00068712 | 0.00068712 | 0.00068712 | 0.0 | 0.11 Other | | 0.06186 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 Neighbor list builds = 96 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1163071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163071 -410.09801 -410.09801 -187.90475 119.48191 -102.59734 -580.59882 -410.09801 0 1163100 -410.09968 -410.09968 -4.5738493 -13.447085 15.773512 -16.047975 -410.09968 0 1163200 -410.09982 -410.09982 -0.25408731 -0.34986394 -1.3637065 0.95130855 -410.09982 0 1163300 -410.09982 -410.09982 -0.056124843 -0.14053607 -0.1021138 0.07427534 -410.09982 0 1163400 -410.09982 -410.09982 -0.0007047696 -0.00029377869 0.0020842058 -0.0039047359 -410.09982 0 1163500 -410.09982 -410.09982 1.4587803e-07 4.552694e-05 -4.7960801e-05 2.871495e-06 -410.09982 0 1163600 -410.09982 -410.09982 4.344504e-08 3.5638475e-08 3.0543759e-08 6.4152886e-08 -410.09982 0 1163654 -410.09982 -410.09982 1.6087994e-09 2.1737964e-09 1.0763414e-09 1.5762603e-09 -410.09982 0 Loop time of 0.487696 on 1 procs for 583 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 = -410.098010539 -410.099817342 -410.099817342 Force two-norm initial, final = 0.54249 3.80556e-12 Force max component initial, final = 0.497147 1.86082e-12 Final line search alpha, max atom move = 1 1.86082e-12 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40006 | 0.40006 | 0.40006 | 0.0 | 82.03 Neigh | 0.022843 | 0.022843 | 0.022843 | 0.0 | 4.68 Comm | 0.016181 | 0.016181 | 0.016181 | 0.0 | 3.32 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.12 Other | | 0.04794 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 1163654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163654 -410.154 -410.154 -193.69328 185.67545 -115.05272 -651.70256 -410.154 0 1163700 -410.15611 -410.15611 -48.888427 -57.397178 -76.458557 -12.809547 -410.15611 0 1163800 -410.15625 -410.15625 -10.754974 -1.565562 -12.49945 -18.199909 -410.15625 0 1163900 -410.15625 -410.15625 -0.17618139 -0.14439337 -0.10351476 -0.28063603 -410.15625 0 1164000 -410.15625 -410.15625 -0.056903849 -0.10688677 -0.027275155 -0.036549623 -410.15625 0 1164100 -410.15625 -410.15625 -1.7302131e-06 0.00022144561 0.00012179812 -0.00034843437 -410.15625 0 1164200 -410.15625 -410.15625 -6.5560767e-07 -1.7063397e-07 -1.4787794e-06 -3.174097e-07 -410.15625 0 1164300 -410.15625 -410.15625 1.0714707e-08 1.4456251e-10 1.8890315e-08 1.3109245e-08 -410.15625 0 1164350 -410.15625 -410.15625 -1.7625066e-10 -1.3592427e-09 -6.5843104e-10 1.4889217e-09 -410.15625 0 Loop time of 0.527164 on 1 procs for 696 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 = -410.154000152 -410.15624909 -410.15624909 Force two-norm initial, final = 0.617535 2.15321e-12 Force max component initial, final = 0.557936 1.27487e-12 Final line search alpha, max atom move = 1 1.27487e-12 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43238 | 0.43238 | 0.43238 | 0.0 | 82.02 Neigh | 0.025854 | 0.025854 | 0.025854 | 0.0 | 4.90 Comm | 0.01742 | 0.01742 | 0.01742 | 0.0 | 3.30 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00060654 | 0.00060654 | 0.00060654 | 0.0 | 0.12 Other | | 0.05078 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 1164350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164350 -410.21345 -410.21345 -193.23551 226.26469 -125.29478 -680.67644 -410.21345 0 1164400 -410.21581 -410.21581 13.843758 48.039372 28.8074 -35.315497 -410.21581 0 1164500 -410.21589 -410.21589 -20.82152 -24.090937 -11.986596 -26.387027 -410.21589 0 1164600 -410.2159 -410.2159 -0.26037176 -1.8163945 -0.35995575 1.395235 -410.2159 0 1164700 -410.2159 -410.2159 0.0013853938 -0.10143147 -0.0096487557 0.11523641 -410.2159 0 1164800 -410.2159 -410.2159 -2.9442037e-06 5.9171213e-07 3.0505541e-06 -1.2474877e-05 -410.2159 0 1164900 -410.2159 -410.2159 7.3004962e-09 1.4392842e-08 3.2301715e-08 -2.4793068e-08 -410.2159 0 1165000 -410.2159 -410.2159 2.1709436e-09 -3.6636511e-09 5.2163634e-09 4.9601185e-09 -410.2159 0 1165001 -410.2159 -410.2159 -1.2543305e-08 -1.8950742e-08 -5.0563629e-09 -1.362281e-08 -410.2159 0 Loop time of 0.55518 on 1 procs for 651 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 = -410.21345172 -410.215896409 -410.215896409 Force two-norm initial, final = 0.65251 2.09832e-11 Force max component initial, final = 0.582639 1.62148e-11 Final line search alpha, max atom move = 1 1.62148e-11 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43236 | 0.43236 | 0.43236 | 0.0 | 77.88 Neigh | 0.050435 | 0.050435 | 0.050435 | 0.0 | 9.08 Comm | 0.020084 | 0.020084 | 0.020084 | 0.0 | 3.62 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.03 Modify | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.10 Other | | 0.05158 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 120 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1165001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165001 -410.27119 -410.27119 -181.00214 244.50029 -130.38633 -657.12038 -410.27119 0 1165100 -410.27344 -410.27344 2.1930706 2.9984969 1.4608973 2.1198176 -410.27344 0 1165200 -410.27345 -410.27345 -1.2581838 -0.1671066 -2.4588602 -1.1485846 -410.27345 0 1165300 -410.27345 -410.27345 -1.3461995 -0.68707341 -0.99909575 -2.3524293 -410.27345 0 1165400 -410.27345 -410.27345 0.069387984 -0.55655691 -0.73165522 1.4963761 -410.27345 0 1165500 -410.27345 -410.27345 0.022583797 0.023780039 0.015311464 0.028659887 -410.27345 0 1165600 -410.27345 -410.27345 0.00047672394 3.3671812e-05 0.0010967763 0.00029972376 -410.27345 0 1165673 -410.27345 -410.27345 -0.00011172291 -0.00023817238 -4.3330812e-05 -5.366553e-05 -410.27345 0 Loop time of 0.508552 on 1 procs for 672 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 = -410.271188668 -410.273447645 -410.273447645 Force two-norm initial, final = 0.637297 2.12593e-07 Force max component initial, final = 0.562379 2.03749e-07 Final line search alpha, max atom move = 1 2.03749e-07 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42596 | 0.42596 | 0.42596 | 0.0 | 83.76 Neigh | 0.015839 | 0.015839 | 0.015839 | 0.0 | 3.11 Comm | 0.016316 | 0.016316 | 0.016316 | 0.0 | 3.21 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.12 Other | | 0.04974 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1165673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165673 -410.32067 -410.32067 -146.46105 246.77168 -124.02029 -562.13454 -410.32067 0 1165700 -410.32218 -410.32218 -7.6900214 -15.603287 24.430319 -31.897096 -410.32218 0 1165800 -410.32229 -410.32229 -2.6786268 -1.1994145 -3.1781994 -3.6582666 -410.32229 0 1165900 -410.32229 -410.32229 -0.023626252 -0.24040753 0.0018565971 0.16767218 -410.32229 0 1166000 -410.32229 -410.32229 0.018261464 -0.059856507 0.0861689 0.028471999 -410.32229 0 1166100 -410.32229 -410.32229 4.3422892e-06 5.0011378e-06 4.197362e-06 3.828368e-06 -410.32229 0 1166200 -410.32229 -410.32229 -3.5596545e-08 -2.1642096e-08 -7.2337148e-08 -1.2810391e-08 -410.32229 0 1166221 -410.32229 -410.32229 -6.6965074e-09 -1.0349376e-08 -7.6784563e-09 -2.0616903e-09 -410.32229 0 Loop time of 0.429975 on 1 procs for 548 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 = -410.320666338 -410.322293528 -410.322293528 Force two-norm initial, final = 0.557516 1.21504e-11 Force max component initial, final = 0.481011 8.85238e-12 Final line search alpha, max atom move = 1 8.85238e-12 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35024 | 0.35024 | 0.35024 | 0.0 | 81.46 Neigh | 0.023996 | 0.023996 | 0.023996 | 0.0 | 5.58 Comm | 0.01429 | 0.01429 | 0.01429 | 0.0 | 3.32 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.12 Other | | 0.04082 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 1166221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166221 -410.35443 -410.35443 -85.646773 229.98437 -104.74454 -382.18015 -410.35443 0 1166300 -410.35516 -410.35516 -27.329756 -58.584889 8.3591418 -31.763521 -410.35516 0 1166400 -410.35517 -410.35517 -2.3030144 -2.951899 -4.5458155 0.58867116 -410.35517 0 1166500 -410.35517 -410.35517 -1.873143 0.4125218 -4.0726893 -1.9592615 -410.35517 0 1166600 -410.35518 -410.35518 -0.029991276 0.031994374 0.13449861 -0.25646681 -410.35518 0 1166700 -410.35518 -410.35518 0.072091985 0.068418083 0.080366251 0.06749162 -410.35518 0 1166800 -410.35518 -410.35518 2.1033784e-05 2.9718874e-05 5.2812265e-05 -1.9429787e-05 -410.35518 0 1166900 -410.35518 -410.35518 2.2742684e-06 2.0793156e-06 2.1009153e-06 2.6425743e-06 -410.35518 0 1167000 -410.35518 -410.35518 -4.2613515e-08 -7.7985732e-08 1.9733272e-08 -6.9588084e-08 -410.35518 0 1167059 -410.35518 -410.35518 3.3671626e-09 5.1899593e-09 2.7987387e-09 2.1127896e-09 -410.35518 0 Loop time of 0.648539 on 1 procs for 838 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 = -410.354433487 -410.355175619 -410.355175619 Force two-norm initial, final = 0.404969 6.62933e-12 Force max component initial, final = 0.326985 4.43906e-12 Final line search alpha, max atom move = 1 4.43906e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53769 | 0.53769 | 0.53769 | 0.0 | 82.91 Neigh | 0.024485 | 0.024485 | 0.024485 | 0.0 | 3.78 Comm | 0.02122 | 0.02122 | 0.02122 | 0.0 | 3.27 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.03 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.11 Other | | 0.06424 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 1167059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167059 -410.36571 -410.36571 -3.9774761 188.64648 -76.563896 -124.01501 -410.36571 0 1167100 -410.36581 -410.36581 3.0442691 0.67591752 -1.399622 9.8565119 -410.36581 0 1167200 -410.36581 -410.36581 -1.1027235 2.5396664 -3.6862017 -2.1616352 -410.36581 0 1167300 -410.36581 -410.36581 -0.47436919 -2.6114619 -0.76763932 1.9559937 -410.36581 0 1167400 -410.36581 -410.36581 0.90034219 0.32607524 1.1485594 1.2263919 -410.36581 0 1167500 -410.36581 -410.36581 0.0014207322 -0.00022655473 0.0054113649 -0.0009226137 -410.36581 0 1167600 -410.36581 -410.36581 -6.5246453e-06 0.00067572703 -0.001723816 0.0010285151 -410.36581 0 1167700 -410.36581 -410.36581 1.0104743e-07 8.7585766e-07 -2.6194359e-07 -3.1077179e-07 -410.36581 0 1167800 -410.36581 -410.36581 2.0568283e-08 1.3342267e-07 3.2295136e-08 -1.0401296e-07 -410.36581 0 1167851 -410.36581 -410.36581 2.1232472e-09 1.0084485e-08 4.6783256e-10 -4.1825756e-09 -410.36581 0 Loop time of 0.598858 on 1 procs for 792 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.365707955 -410.36581383 -410.36581383 Force two-norm initial, final = 0.206894 2.89468e-11 Force max component initial, final = 0.16139 8.62603e-12 Final line search alpha, max atom move = 1 8.62603e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50373 | 0.50373 | 0.50373 | 0.0 | 84.12 Neigh | 0.01507 | 0.01507 | 0.01507 | 0.0 | 2.52 Comm | 0.019662 | 0.019662 | 0.019662 | 0.0 | 3.28 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.03 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.12 Other | | 0.05953 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 1167851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167851 -410.35074 -410.35074 85.238295 121.59413 -46.746007 180.86676 -410.35074 0 1167900 -410.35098 -410.35098 1.5449387 7.6093805 4.4193947 -7.3939592 -410.35098 0 1168000 -410.35099 -410.35099 1.5510703 2.2136321 0.66658414 1.7729946 -410.35099 0 1168100 -410.35099 -410.35099 1.1293656 0.80203908 2.1428279 0.44322992 -410.35099 0 1168200 -410.35099 -410.35099 0.79245681 1.7152148 0.68612621 -0.023970566 -410.35099 0 1168300 -410.35099 -410.35099 0.011337462 0.0098473613 0.02313549 0.0010295344 -410.35099 0 1168400 -410.35099 -410.35099 0.033628455 -0.016348879 0.11960153 -0.0023672877 -410.35099 0 1168500 -410.35099 -410.35099 0.00055920685 0.00025036468 -0.0012457893 0.0026730451 -410.35099 0 1168600 -410.35099 -410.35099 7.5017528e-07 -1.1787564e-05 1.340492e-05 6.3317035e-07 -410.35099 0 1168700 -410.35099 -410.35099 -3.1349739e-08 -4.6375878e-08 -8.3973233e-09 -3.9276016e-08 -410.35099 0 1168780 -410.35099 -410.35099 -1.9696498e-09 -2.5114273e-09 -2.1298864e-09 -1.2676358e-09 -410.35099 0 Loop time of 0.726034 on 1 procs for 929 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 = -410.350741823 -410.35098822 -410.35098822 Force two-norm initial, final = 0.201663 4.2612e-12 Force max component initial, final = 0.154733 2.14858e-12 Final line search alpha, max atom move = 1 2.14858e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61721 | 0.61721 | 0.61721 | 0.0 | 85.01 Neigh | 0.0099585 | 0.0099585 | 0.0099585 | 0.0 | 1.37 Comm | 0.023491 | 0.023491 | 0.023491 | 0.0 | 3.24 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00086021 | 0.00086021 | 0.00086021 | 0.0 | 0.12 Other | | 0.07435 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 1168780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168780 -410.31046 -410.31046 165.70091 35.398975 -21.655423 483.35917 -410.31046 0 1168800 -410.31162 -410.31162 -13.570428 -23.906744 -3.1044277 -13.700113 -410.31162 0 1168900 -410.31172 -410.31172 -1.0851434 -2.361025 0.69428655 -1.5886917 -410.31172 0 1169000 -410.31172 -410.31172 -0.99038602 -0.31680515 -0.74349973 -1.9108532 -410.31172 0 1169100 -410.31172 -410.31172 -0.48195387 0.045848527 -0.55515821 -0.93655194 -410.31172 0 1169200 -410.31172 -410.31172 -0.0095590661 -0.01227192 -0.0103022 -0.006103078 -410.31172 0 1169300 -410.31172 -410.31172 -0.0050224091 -0.011384842 0.0012974892 -0.0049798748 -410.31172 0 1169400 -410.31172 -410.31172 -8.7099247e-06 8.4833241e-06 6.0291547e-05 -9.4904645e-05 -410.31172 0 1169500 -410.31172 -410.31172 1.3506115e-06 6.0795171e-06 8.1324746e-06 -1.0160157e-05 -410.31172 0 1169578 -410.31172 -410.31172 2.6964549e-08 1.928623e-08 3.9013053e-08 2.2594364e-08 -410.31172 0 Loop time of 0.613274 on 1 procs for 798 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.310455584 -410.311721044 -410.311721044 Force two-norm initial, final = 0.440609 4.31302e-11 Force max component initial, final = 0.413546 3.33835e-11 Final line search alpha, max atom move = 1 3.33835e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51646 | 0.51646 | 0.51646 | 0.0 | 84.21 Neigh | 0.014673 | 0.014673 | 0.014673 | 0.0 | 2.39 Comm | 0.020015 | 0.020015 | 0.020015 | 0.0 | 3.26 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.03 Modify | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.11 Other | | 0.06127 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 1169578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169578 -410.24988 -410.24988 221.9201 -60.453364 -5.2949115 731.50857 -410.24988 0 1169600 -410.25231 -410.25231 -9.5651156 -19.687439 -9.4990978 0.49118984 -410.25231 0 1169700 -410.25257 -410.25257 -1.0933946 -0.24950043 -0.8644334 -2.1662498 -410.25257 0 1169800 -410.25258 -410.25258 0.016195234 -0.027855385 -0.022785468 0.099226553 -410.25258 0 1169900 -410.25258 -410.25258 -8.4533935e-05 0.0032593595 -0.0025932514 -0.00091970993 -410.25258 0 1169970 -410.25258 -410.25258 -2.8846718e-06 -7.2319033e-05 7.5603012e-05 -1.1937994e-05 -410.25258 0 Loop time of 0.328178 on 1 procs for 392 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.249882454 -410.252575903 -410.252575903 Force two-norm initial, final = 0.66463 1.38887e-07 Force max component initial, final = 0.625934 6.47027e-08 Final line search alpha, max atom move = 1 6.47027e-08 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25975 | 0.25975 | 0.25975 | 0.0 | 79.15 Neigh | 0.025459 | 0.025459 | 0.025459 | 0.0 | 7.76 Comm | 0.011228 | 0.011228 | 0.011228 | 0.0 | 3.42 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.12 Other | | 0.03127 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 1169970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169970 -410.17581 -410.17581 248.57448 -152.84982 2.7642317 895.80904 -410.17581 0 1170000 -410.17945 -410.17945 19.993289 5.7051645 39.264264 15.010437 -410.17945 0 1170100 -410.1797 -410.1797 0.64151392 0.72992493 0.78749896 0.40711788 -410.1797 0 1170200 -410.1797 -410.1797 -0.13313777 -0.19916901 0.13799302 -0.33823733 -410.1797 0 1170300 -410.1797 -410.1797 -0.062801641 -0.35700462 -0.14235869 0.31095838 -410.1797 0 1170400 -410.1797 -410.1797 0.028903608 0.065650137 0.17245113 -0.15139044 -410.1797 0 1170500 -410.1797 -410.1797 0.16230064 0.13710367 0.12439947 0.22539879 -410.1797 0 1170600 -410.1797 -410.1797 0.0015528437 -5.4784135e-05 0.0040150127 0.00069830262 -410.1797 0 1170700 -410.1797 -410.1797 0.00014364472 -0.0070415058 -0.0068194207 0.014291861 -410.1797 0 1170800 -410.1797 -410.1797 -2.2932506e-06 -2.4832285e-06 -2.2517223e-06 -2.144801e-06 -410.1797 0 1170862 -410.1797 -410.1797 -1.1244781e-07 -8.1855636e-08 1.5670313e-08 -2.711581e-07 -410.1797 0 Loop time of 0.670728 on 1 procs for 892 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 = -410.175807171 -410.17969942 -410.17969942 Force two-norm initial, final = 0.821466 2.46111e-10 Force max component initial, final = 0.766652 2.32016e-10 Final line search alpha, max atom move = 1 2.32016e-10 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55974 | 0.55974 | 0.55974 | 0.0 | 83.45 Neigh | 0.022735 | 0.022735 | 0.022735 | 0.0 | 3.39 Comm | 0.021845 | 0.021845 | 0.021845 | 0.0 | 3.26 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00077748 | 0.00077748 | 0.00077748 | 0.0 | 0.12 Other | | 0.06548 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 1170862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170862 -410.09477 -410.09477 258.7615 -218.03475 9.6211653 984.69808 -410.09477 0 1170900 -410.09916 -410.09916 17.464665 26.364205 20.269271 5.7605176 -410.09916 0 1171000 -410.09933 -410.09933 0.83202138 -8.8835209 20.304726 -8.9251408 -410.09933 0 1171100 -410.09933 -410.09933 -1.0660383 -1.8284954 -2.8679768 1.4983573 -410.09933 0 1171200 -410.09933 -410.09933 -0.14204149 -0.029412242 -0.20946843 -0.18724379 -410.09933 0 1171300 -410.09933 -410.09933 0.0039719748 0.0041965346 0.0052183368 0.0025010531 -410.09933 0 1171400 -410.09933 -410.09933 6.4843731e-05 3.2446489e-05 8.6378452e-05 7.5706251e-05 -410.09933 0 1171500 -410.09933 -410.09933 -2.988003e-07 -3.623666e-07 -2.9476765e-07 -2.3926665e-07 -410.09933 0 1171524 -410.09933 -410.09933 -1.0114788e-08 -1.3554384e-07 4.3528506e-09 1.0084663e-07 -410.09933 0 Loop time of 0.533539 on 1 procs for 662 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 = -410.094770112 -410.099331696 -410.099331696 Force two-norm initial, final = 0.910345 1.48458e-10 Force max component initial, final = 0.842887 1.16077e-10 Final line search alpha, max atom move = 1 1.16077e-10 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43057 | 0.43057 | 0.43057 | 0.0 | 80.70 Neigh | 0.032831 | 0.032831 | 0.032831 | 0.0 | 6.15 Comm | 0.017921 | 0.017921 | 0.017921 | 0.0 | 3.36 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.03 Modify | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 0.11 Other | | 0.05147 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1171524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171524 -410.01267 -410.01267 268.66259 -235.63801 20.831784 1020.794 -410.01267 0 1171600 -410.01737 -410.01737 -3.9555156 -1.2605735 -3.4842738 -7.1216997 -410.01737 0 1171700 -410.0174 -410.0174 1.4765064 2.389622 1.5762762 0.46362096 -410.0174 0 1171800 -410.0174 -410.0174 -0.553229 -1.6610178 0.96461255 -0.96328176 -410.0174 0 1171900 -410.0174 -410.0174 0.12836566 -0.2813906 0.41476186 0.25172573 -410.0174 0 1172000 -410.0174 -410.0174 0.070805943 0.10013596 0.0017090741 0.1105728 -410.0174 0 1172100 -410.0174 -410.0174 0.00041786281 -0.00090543391 0.00080254041 0.0013564819 -410.0174 0 1172200 -410.0174 -410.0174 0.00019781985 -7.6978243e-05 0.0010500839 -0.00037964607 -410.0174 0 1172300 -410.0174 -410.0174 -4.1679931e-08 -5.5328294e-08 -3.2436878e-08 -3.7274622e-08 -410.0174 0 1172326 -410.0174 -410.0174 8.552008e-09 4.9815491e-09 -7.6901715e-09 2.8364646e-08 -410.0174 0 Loop time of 0.586546 on 1 procs for 802 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.012671216 -410.017396272 -410.017396272 Force two-norm initial, final = 0.944071 2.59292e-11 Force max component initial, final = 0.873964 2.42797e-11 Final line search alpha, max atom move = 1 2.42797e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49529 | 0.49529 | 0.49529 | 0.0 | 84.44 Neigh | 0.014324 | 0.014324 | 0.014324 | 0.0 | 2.44 Comm | 0.018991 | 0.018991 | 0.018991 | 0.0 | 3.24 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.02 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.12 Other | | 0.05711 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1172326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172326 -410.05536 -410.05536 -164.42265 -46.475858 52.761909 -499.554 -410.05536 0 1172400 -410.05646 -410.05646 -1.7551559 -1.834504 -2.0511736 -1.37979 -410.05646 0 1172500 -410.05646 -410.05646 1.64485 0.71629506 2.0701856 2.1480692 -410.05646 0 1172600 -410.05646 -410.05646 -0.16758607 0.27439557 0.43391983 -1.2110736 -410.05646 0 1172700 -410.05647 -410.05647 -0.30941667 -0.35814084 -0.24685917 -0.32325001 -410.05647 0 1172800 -410.05647 -410.05647 -0.00035767933 0.00062952189 -0.0012324395 -0.00047012038 -410.05647 0 1172900 -410.05647 -410.05647 -1.1184491e-06 -9.8560512e-07 -1.0839414e-06 -1.2858009e-06 -410.05647 0 1173000 -410.05647 -410.05647 9.293782e-09 7.1624913e-09 5.8920492e-09 1.4826805e-08 -410.05647 0 Loop time of 0.497498 on 1 procs for 674 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.055363984 -410.056465053 -410.056465053 Force two-norm initial, final = 0.451461 2.00636e-11 Force max component initial, final = 0.427793 1.26978e-11 Final line search alpha, max atom move = 1 1.26978e-11 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41272 | 0.41272 | 0.41272 | 0.0 | 82.96 Neigh | 0.018666 | 0.018666 | 0.018666 | 0.0 | 3.75 Comm | 0.016759 | 0.016759 | 0.016759 | 0.0 | 3.37 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.02 Modify | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 0.11 Other | | 0.0487 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1173000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173000 -409.97616 -409.97616 261.92903 -220.86052 41.141223 965.50639 -409.97616 0 1173100 -409.98027 -409.98027 1.0602598 2.5141042 -4.0391856 4.7058609 -409.98027 0 1173200 -409.98028 -409.98028 0.84729604 1.0485676 0.6205876 0.87273291 -409.98028 0 1173300 -409.98028 -409.98028 -0.018440177 0.14906319 -0.10593556 -0.098448161 -409.98028 0 1173400 -409.98028 -409.98028 -0.00066321585 -0.019641374 -0.013762172 0.031413899 -409.98028 0 1173500 -409.98028 -409.98028 4.7831643e-05 3.6405331e-05 3.1889101e-05 7.5200496e-05 -409.98028 0 1173600 -409.98028 -409.98028 -3.618807e-09 1.0947457e-08 -1.0394389e-08 -1.1409489e-08 -409.98028 0 1173690 -409.98028 -409.98028 -1.2416757e-09 3.9840448e-09 -3.487841e-09 -4.221231e-09 -409.98028 0 Loop time of 0.511321 on 1 procs for 690 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 = -409.976156184 -409.980282447 -409.980282447 Force two-norm initial, final = 0.891684 7.31064e-12 Force max component initial, final = 0.826695 3.6137e-12 Final line search alpha, max atom move = 1 3.6137e-12 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42483 | 0.42483 | 0.42483 | 0.0 | 83.09 Neigh | 0.020203 | 0.020203 | 0.020203 | 0.0 | 3.95 Comm | 0.016817 | 0.016817 | 0.016817 | 0.0 | 3.29 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.03 Modify | 0.00055242 | 0.00055242 | 0.00055242 | 0.0 | 0.11 Other | | 0.04877 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 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 : 1173690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173690 -409.90747 -409.90747 267.8686 -167.55997 46.793549 924.37221 -409.90747 0 1173700 -409.91045 -409.91045 5.3885218 -41.918519 277.03033 -218.94625 -409.91045 0 1173800 -409.91109 -409.91109 -2.5002392 -2.9491221 -2.0579357 -2.4936597 -409.91109 0 1173900 -409.9111 -409.9111 0.70879035 1.1990402 0.73926309 0.18806775 -409.9111 0 1174000 -409.9111 -409.9111 0.4213785 -0.055442567 -0.081113954 1.400692 -409.9111 0 1174100 -409.9111 -409.9111 -0.079383491 -0.02181234 -0.11754681 -0.098791325 -409.9111 0 1174200 -409.9111 -409.9111 -0.0093059938 -0.012244859 -0.0075867923 -0.0080863296 -409.9111 0 1174265 -409.9111 -409.9111 0.017192637 0.021622319 0.0099360012 0.020019589 -409.9111 0 Loop time of 0.458673 on 1 procs for 575 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 = -409.907468232 -409.911096103 -409.911096103 Force two-norm initial, final = 0.84443 2.68124e-05 Force max component initial, final = 0.791649 1.8525e-05 Final line search alpha, max atom move = 1 1.8525e-05 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37364 | 0.37364 | 0.37364 | 0.0 | 81.46 Neigh | 0.023396 | 0.023396 | 0.023396 | 0.0 | 5.10 Comm | 0.016662 | 0.016662 | 0.016662 | 0.0 | 3.63 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.12 Other | | 0.04433 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 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 : 1174265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174265 -409.8492 -409.8492 256.99242 -105.50116 43.540663 832.93775 -409.8492 0 1174300 -409.85193 -409.85193 -15.205401 -58.608804 -15.621156 28.613756 -409.85193 0 1174400 -409.85206 -409.85206 1.2424466 1.1942886 -0.51556048 3.0486117 -409.85206 0 1174500 -409.85206 -409.85206 1.9801193 0.0060728699 3.7980154 2.1362696 -409.85206 0 1174600 -409.85206 -409.85206 0.0055415778 -0.017978893 0.01113476 0.023468867 -409.85206 0 1174700 -409.85206 -409.85206 -0.0028032096 -0.0023271917 -0.0028899767 -0.0031924603 -409.85206 0 1174800 -409.85206 -409.85206 5.3485561e-06 5.0755106e-06 5.9296589e-06 5.0404988e-06 -409.85206 0 1174896 -409.85206 -409.85206 -1.2849939e-07 -8.3121543e-08 -1.050828e-07 -1.9729381e-07 -409.85206 0 Loop time of 0.495865 on 1 procs for 631 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 = -409.849199918 -409.852057189 -409.852057189 Force two-norm initial, final = 0.753577 2.07831e-10 Force max component initial, final = 0.713509 1.68988e-10 Final line search alpha, max atom move = 1 1.68988e-10 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40652 | 0.40652 | 0.40652 | 0.0 | 81.98 Neigh | 0.023688 | 0.023688 | 0.023688 | 0.0 | 4.78 Comm | 0.016301 | 0.016301 | 0.016301 | 0.0 | 3.29 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 0.11 Other | | 0.04872 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 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 : 1174896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174896 -409.80256 -409.80256 224.63991 -58.446281 32.861024 699.505 -409.80256 0 1174900 -409.80335 -409.80335 -434.36083 -663.53017 -947.28975 307.73742 -409.80335 0 1175000 -409.80453 -409.80453 0.98941116 0.96064712 1.0155454 0.99204092 -409.80453 0 1175100 -409.80453 -409.80453 -0.83643057 -0.17672615 -1.4022288 -0.93033676 -409.80453 0 1175200 -409.80453 -409.80453 -0.027236244 0.0029517636 -0.065571671 -0.019088825 -409.80453 0 1175300 -409.80453 -409.80453 -1.3396295e-05 0.00073617741 -0.00058826955 -0.00018809674 -409.80453 0 1175400 -409.80453 -409.80453 -2.3596089e-08 -1.1023714e-07 5.5078642e-07 -5.1133754e-07 -409.80453 0 1175470 -409.80453 -409.80453 -2.8073805e-08 -4.1540424e-08 -1.4335444e-08 -2.8345547e-08 -409.80453 0 Loop time of 0.456528 on 1 procs for 574 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 = -409.802555546 -409.804530789 -409.804530789 Force two-norm initial, final = 0.629012 4.62694e-11 Force max component initial, final = 0.599344 3.56017e-11 Final line search alpha, max atom move = 1 3.56017e-11 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37897 | 0.37897 | 0.37897 | 0.0 | 83.01 Neigh | 0.017282 | 0.017282 | 0.017282 | 0.0 | 3.79 Comm | 0.014731 | 0.014731 | 0.014731 | 0.0 | 3.23 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.03 Modify | 0.00048447 | 0.00048447 | 0.00048447 | 0.0 | 0.11 Other | | 0.04494 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 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 : 1175470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175470 -409.76754 -409.76754 173.59843 -38.875755 18.454414 541.21664 -409.76754 0 1175500 -409.76864 -409.76864 -10.295246 22.555278 -25.641555 -27.799462 -409.76864 0 1175600 -409.7687 -409.7687 -1.3201549 -0.63890965 -1.6034259 -1.7181292 -409.7687 0 1175700 -409.7687 -409.7687 -1.1431156 -0.12291303 -1.9236142 -1.3828196 -409.7687 0 1175800 -409.7687 -409.7687 0.00030312277 -0.0013126177 0.013166992 -0.010945006 -409.7687 0 1175900 -409.7687 -409.7687 1.3317712e-05 1.8883807e-05 -3.0730995e-05 5.1800324e-05 -409.7687 0 1175993 -409.7687 -409.7687 -4.9866103e-09 1.4215841e-08 1.2401664e-08 -4.1577336e-08 -409.7687 0 Loop time of 0.390161 on 1 procs for 523 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 = -409.767541235 -409.768697667 -409.768697667 Force two-norm initial, final = 0.485041 4.35857e-11 Force max component initial, final = 0.463814 3.56291e-11 Final line search alpha, max atom move = 1 3.56291e-11 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32101 | 0.32101 | 0.32101 | 0.0 | 82.28 Neigh | 0.019544 | 0.019544 | 0.019544 | 0.0 | 5.01 Comm | 0.012729 | 0.012729 | 0.012729 | 0.0 | 3.26 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00042844 | 0.00042844 | 0.00042844 | 0.0 | 0.11 Other | | 0.03636 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 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 : 1175993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175993 -409.74418 -409.74418 116.39004 -32.663574 7.146826 374.68687 -409.74418 0 1176000 -409.74454 -409.74454 -11.968 -37.100746 -20.103764 21.300511 -409.74454 0 1176100 -409.7447 -409.7447 -5.3560432 -0.31630696 -7.2059112 -8.5459115 -409.7447 0 1176200 -409.74471 -409.74471 -2.8020722 -6.3729576 -1.9835832 -0.049675751 -409.74471 0 1176300 -409.74471 -409.74471 -1.498682 0.010256789 -0.98382861 -3.5224743 -409.74471 0 1176400 -409.74471 -409.74471 0.3835637 0.55386742 0.11442271 0.48240097 -409.74471 0 1176500 -409.74471 -409.74471 0.0020599209 0.0015313996 0.0032498692 0.0013984941 -409.74471 0 1176574 -409.74471 -409.74471 -0.00052015458 -0.00063808869 -0.000437833 -0.00048454206 -409.74471 0 Loop time of 0.456217 on 1 procs for 581 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 = -409.744177127 -409.744706918 -409.744706918 Force two-norm initial, final = 0.334855 9.70658e-07 Force max component initial, final = 0.321151 5.46992e-07 Final line search alpha, max atom move = 1 5.46992e-07 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37623 | 0.37623 | 0.37623 | 0.0 | 82.47 Neigh | 0.021464 | 0.021464 | 0.021464 | 0.0 | 4.70 Comm | 0.014831 | 0.014831 | 0.014831 | 0.0 | 3.25 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.03 Modify | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.10 Other | | 0.04312 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 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 : 1176574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176574 -409.73318 -409.73318 67.059402 -11.895752 3.0354877 210.03847 -409.73318 0 1176600 -409.73332 -409.73332 2.9474472 1.6232292 2.4811701 4.7379424 -409.73332 0 1176700 -409.73333 -409.73333 -1.4377662 -1.805837 -0.89757683 -1.6098847 -409.73333 0 1176800 -409.73333 -409.73333 0.0069347796 -0.046809783 0.053472569 0.014141553 -409.73333 0 1176900 -409.73333 -409.73333 -3.1832196e-05 0.0021155912 -0.0038061615 0.0015950736 -409.73333 0 1177000 -409.73333 -409.73333 -1.7280868e-07 -2.1349272e-07 -2.241318e-07 -8.0801521e-08 -409.73333 0 1177085 -409.73333 -409.73333 -7.1167574e-09 2.4440493e-09 -1.4617471e-08 -9.1768507e-09 -409.73333 0 Loop time of 0.411976 on 1 procs for 511 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 = -409.733179333 -409.733327834 -409.733327834 Force two-norm initial, final = 0.185933 1.89805e-11 Force max component initial, final = 0.180047 1.25312e-11 Final line search alpha, max atom move = 1 1.25312e-11 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34554 | 0.34554 | 0.34554 | 0.0 | 83.87 Neigh | 0.011646 | 0.011646 | 0.011646 | 0.0 | 2.83 Comm | 0.0132 | 0.0132 | 0.0132 | 0.0 | 3.20 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.03 Modify | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.12 Other | | 0.04098 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1177085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177085 -409.73519 -409.73519 27.254358 29.662464 3.5945871 48.506022 -409.73519 0 1177100 -409.7352 -409.7352 -0.70726832 -0.87589733 -0.75172281 -0.49418482 -409.7352 0 1177200 -409.7352 -409.7352 0.33932348 0.27892324 0.37152874 0.36751845 -409.7352 0 1177300 -409.7352 -409.7352 -0.011737483 -0.022552114 0.035487582 -0.048147918 -409.7352 0 1177400 -409.7352 -409.7352 -0.00051589908 -0.00029596393 -0.00046763844 -0.00078409487 -409.7352 0 1177500 -409.7352 -409.7352 -1.4238899e-06 -3.722414e-06 8.7360798e-07 -1.4228637e-06 -409.7352 0 1177600 -409.7352 -409.7352 -1.595226e-08 -2.053139e-08 -2.8577865e-08 1.2524746e-09 -409.7352 0 1177649 -409.7352 -409.7352 6.1165452e-08 8.5772561e-08 4.0925416e-08 5.6798381e-08 -409.7352 0 Loop time of 0.432279 on 1 procs for 564 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 = -409.735192606 -409.735204994 -409.735204994 Force two-norm initial, final = 0.0505627 9.57606e-11 Force max component initial, final = 0.0415824 7.35302e-11 Final line search alpha, max atom move = 1 7.35302e-11 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3703 | 0.3703 | 0.3703 | 0.0 | 85.66 Neigh | 0.003732 | 0.003732 | 0.003732 | 0.0 | 0.86 Comm | 0.013425 | 0.013425 | 0.013425 | 0.0 | 3.11 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.03 Modify | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.12 Other | | 0.0442 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 1177649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177649 -409.74977 -409.74977 -18.75867 59.597839 2.8301568 -118.70401 -409.74977 0 1177700 -409.74988 -409.74988 -1.0199854 -5.2735655 5.8509125 -3.6373032 -409.74988 0 1177800 -409.74989 -409.74989 0.18492186 -0.16285472 0.38150393 0.33611638 -409.74989 0 1177898 -409.74989 -409.74989 -0.0051437144 -0.016532638 0.0065656227 -0.0054641277 -409.74989 0 Loop time of 0.200057 on 1 procs for 249 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.74977205 -409.749888502 -409.749888502 Force two-norm initial, final = 0.123295 2.6938e-05 Force max component initial, final = 0.101763 1.41723e-05 Final line search alpha, max atom move = 1 1.41723e-05 Iterations, force evaluations = 249 498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16293 | 0.16293 | 0.16293 | 0.0 | 81.44 Neigh | 0.011343 | 0.011343 | 0.011343 | 0.0 | 5.67 Comm | 0.0065956 | 0.0065956 | 0.0065956 | 0.0 | 3.30 Output | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.02 Modify | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.10 Other | | 0.01895 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 1177898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177898 -409.77568 -409.77568 -81.37611 58.829781 -4.2400628 -298.71805 -409.77568 0 1177900 -409.77571 -409.77571 -36.793091 -63.136602 -60.344325 13.101653 -409.77571 0 1178000 -409.77616 -409.77616 0.81978718 4.8327603 -6.7168711 4.3434723 -409.77616 0 1178100 -409.77616 -409.77616 1.9685688 3.022575 0.24020546 2.642926 -409.77616 0 1178200 -409.77616 -409.77616 -0.42014183 -2.2760987 0.46215422 0.55351898 -409.77616 0 1178300 -409.77616 -409.77616 -0.70198106 -1.1405574 -0.62510447 -0.34028129 -409.77616 0 1178400 -409.77616 -409.77616 0.00016785157 -0.0063810487 0.00069627058 0.0061883328 -409.77616 0 1178500 -409.77616 -409.77616 0.00027257771 0.00017806239 0.00031186111 0.00032780962 -409.77616 0 1178600 -409.77616 -409.77616 -4.5029499e-06 -3.1202088e-06 -3.7094372e-06 -6.6792035e-06 -409.77616 0 1178700 -409.77616 -409.77616 1.3764177e-09 -3.0222811e-09 2.3181502e-10 6.9197191e-09 -409.77616 0 1178780 -409.77616 -409.77616 4.9835237e-09 8.4809229e-09 4.6927626e-09 1.7768855e-09 -409.77616 0 Loop time of 0.686221 on 1 procs for 882 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.775675366 -409.776160779 -409.776160779 Force two-norm initial, final = 0.276402 9.74673e-12 Force max component initial, final = 0.256079 7.26946e-12 Final line search alpha, max atom move = 1 7.26946e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57758 | 0.57758 | 0.57758 | 0.0 | 84.17 Neigh | 0.01861 | 0.01861 | 0.01861 | 0.0 | 2.71 Comm | 0.022153 | 0.022153 | 0.022153 | 0.0 | 3.23 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.11 Other | | 0.06694 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 1178780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178780 -409.81223 -409.81223 -152.18358 49.049228 -17.756606 -487.84338 -409.81223 0 1178800 -409.81327 -409.81327 -7.2367067 19.134262 -14.071735 -26.772648 -409.81327 0 1178900 -409.81336 -409.81336 1.3767206 3.9248245 -0.6733259 0.87866302 -409.81336 0 1179000 -409.81337 -409.81337 1.7626677 1.8596805 1.6982992 1.7300233 -409.81337 0 1179100 -409.81337 -409.81337 -0.18790246 0.18664789 -0.05894251 -0.69141277 -409.81337 0 1179200 -409.81337 -409.81337 -0.0061569502 -0.020210417 -0.053271076 0.055010642 -409.81337 0 1179300 -409.81337 -409.81337 0.00060720171 0.00073946568 0.00061769227 0.00046444719 -409.81337 0 1179325 -409.81337 -409.81337 -2.8039816e-06 0.00013356386 1.5247418e-05 -0.00015722322 -409.81337 0 Loop time of 0.468524 on 1 procs for 545 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 = -409.812226605 -409.813365845 -409.813365845 Force two-norm initial, final = 0.44149 1.95785e-07 Force max component initial, final = 0.418174 1.34777e-07 Final line search alpha, max atom move = 1 1.34777e-07 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38037 | 0.38037 | 0.38037 | 0.0 | 81.18 Neigh | 0.027086 | 0.027086 | 0.027086 | 0.0 | 5.78 Comm | 0.01553 | 0.01553 | 0.01553 | 0.0 | 3.31 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00054455 | 0.00054455 | 0.00054455 | 0.0 | 0.12 Other | | 0.04488 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1179325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179325 -409.85984 -409.85984 -215.52069 55.718825 -32.4917 -669.78921 -409.85984 0 1179400 -409.86184 -409.86184 19.924461 -1.9146932 28.196716 33.49136 -409.86184 0 1179500 -409.86186 -409.86186 6.3188783 4.1823113 3.7318073 11.042516 -409.86186 0 1179600 -409.86187 -409.86187 3.6754412 2.7436716 5.8131096 2.4695425 -409.86187 0 1179700 -409.86187 -409.86187 1.1546081 -0.12615333 0.80163559 2.7883421 -409.86187 0 1179800 -409.86187 -409.86187 0.0012527814 -0.0007748274 0.0012122419 0.0033209298 -409.86187 0 1179900 -409.86187 -409.86187 1.6797038e-05 -0.00029890162 0.00032569348 2.3599255e-05 -409.86187 0 1180000 -409.86187 -409.86187 1.2761271e-06 -1.4194638e-05 4.1326809e-06 1.3890338e-05 -409.86187 0 1180100 -409.86187 -409.86187 2.868773e-08 -1.5591906e-08 -2.9604695e-09 1.0461556e-07 -409.86187 0 1180120 -409.86187 -409.86187 -4.9072959e-09 -1.1458448e-09 -9.8065561e-09 -3.7694868e-09 -409.86187 0 Loop time of 0.662576 on 1 procs for 795 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 = -409.859840382 -409.861867704 -409.861867704 Force two-norm initial, final = 0.602619 9.27027e-12 Force max component initial, final = 0.574052 8.40302e-12 Final line search alpha, max atom move = 1 8.40302e-12 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55553 | 0.55553 | 0.55553 | 0.0 | 83.84 Neigh | 0.019716 | 0.019716 | 0.019716 | 0.0 | 2.98 Comm | 0.021285 | 0.021285 | 0.021285 | 0.0 | 3.21 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.12 Other | | 0.06512 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 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 : 1180120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180120 -409.91893 -409.91893 -257.1157 88.520122 -41.837625 -818.02959 -409.91893 0 1180200 -409.92182 -409.92182 -13.52781 20.42973 -27.224099 -33.789061 -409.92182 0 1180300 -409.9219 -409.9219 6.2757456 4.4829224 5.9252082 8.4191061 -409.9219 0 1180400 -409.92191 -409.92191 -0.0091104022 -0.042034033 -0.10659666 0.12129949 -409.92191 0 1180500 -409.92191 -409.92191 -0.24362592 -0.036040796 -0.30652357 -0.3883134 -409.92191 0 1180600 -409.92191 -409.92191 -0.0032569198 -0.010303033 -0.0020562291 0.0025885026 -409.92191 0 1180700 -409.92191 -409.92191 -2.4565672e-05 0.00026982301 -0.0002521349 -9.1385129e-05 -409.92191 0 1180800 -409.92191 -409.92191 -1.5438731e-07 -1.7182945e-06 -6.6478321e-07 1.9199158e-06 -409.92191 0 1180872 -409.92191 -409.92191 1.3141379e-08 -1.05973e-09 1.5801669e-08 2.4682199e-08 -409.92191 0 Loop time of 0.630296 on 1 procs for 752 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 = -409.918933214 -409.921907857 -409.921907857 Force two-norm initial, final = 0.736337 3.68415e-11 Force max component initial, final = 0.70096 2.11523e-11 Final line search alpha, max atom move = 1 2.11523e-11 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4974 | 0.4974 | 0.4974 | 0.0 | 78.92 Neigh | 0.053422 | 0.053422 | 0.053422 | 0.0 | 8.48 Comm | 0.021166 | 0.021166 | 0.021166 | 0.0 | 3.36 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.00067925 | 0.00067925 | 0.00067925 | 0.0 | 0.11 Other | | 0.05749 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 120 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1180872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180872 -409.9885 -409.9885 -274.01369 134.41193 -43.138752 -913.31424 -409.9885 0 1180900 -409.992 -409.992 -17.830876 23.932528 -93.283205 15.85805 -409.992 0 1181000 -409.99226 -409.99226 0.67045816 -3.5619022 2.0039651 3.5693116 -409.99226 0 1181100 -409.99226 -409.99226 -0.41330354 0.70684319 -1.5820944 -0.3646594 -409.99226 0 1181200 -409.99226 -409.99226 -0.06834069 0.022297943 -0.092041668 -0.13527834 -409.99226 0 1181300 -409.99226 -409.99226 0.0085075749 -0.026787398 0.048250572 0.0040595505 -409.99226 0 1181400 -409.99226 -409.99226 0.00010976126 -0.0009087503 -0.0012356977 0.0024737318 -409.99226 0 1181500 -409.99226 -409.99226 6.7270527e-07 8.386415e-06 -1.7380371e-06 -4.6302621e-06 -409.99226 0 1181600 -409.99226 -409.99226 -8.4920712e-09 -4.4303854e-08 -1.0402539e-08 2.9230179e-08 -409.99226 0 1181661 -409.99226 -409.99226 -1.0250796e-08 -2.0855932e-08 -8.9484614e-09 -9.479947e-10 -409.99226 0 Loop time of 0.641432 on 1 procs for 789 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 = -409.988504792 -409.992262961 -409.992262961 Force two-norm initial, final = 0.825929 2.09493e-11 Force max component initial, final = 0.782419 1.78595e-11 Final line search alpha, max atom move = 1 1.78595e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53114 | 0.53114 | 0.53114 | 0.0 | 82.80 Neigh | 0.026627 | 0.026627 | 0.026627 | 0.0 | 4.15 Comm | 0.02054 | 0.02054 | 0.02054 | 0.0 | 3.20 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.11 Other | | 0.06223 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1181661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181661 -410.06552 -410.06552 -270.73811 176.27022 -36.836422 -951.64814 -410.06552 0 1181700 -410.06958 -410.06958 -17.703481 31.946456 -59.291719 -25.765181 -410.06958 0 1181800 -410.06973 -410.06973 -3.9986592 -4.4879551 -6.3267707 -1.1812518 -410.06973 0 1181900 -410.06973 -410.06973 0.42263598 1.3326545 -1.1330156 1.0682691 -410.06973 0 1182000 -410.06973 -410.06973 0.026354975 0.023046788 0.037491189 0.018526947 -410.06973 0 1182100 -410.06973 -410.06973 2.772623e-05 -0.00014404695 0.00030966776 -8.2442119e-05 -410.06973 0 1182200 -410.06973 -410.06973 4.5891548e-09 2.3465079e-08 8.8070112e-10 -1.0578316e-08 -410.06973 0 1182229 -410.06973 -410.06973 -1.6384234e-08 -1.3511799e-08 -1.9749924e-08 -1.5890979e-08 -410.06973 0 Loop time of 0.453816 on 1 procs for 568 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.06552205 -410.069733805 -410.069733805 Force two-norm initial, final = 0.866479 2.52765e-11 Force max component initial, final = 0.815052 1.69113e-11 Final line search alpha, max atom move = 1 1.69113e-11 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37527 | 0.37527 | 0.37527 | 0.0 | 82.69 Neigh | 0.020103 | 0.020103 | 0.020103 | 0.0 | 4.43 Comm | 0.014536 | 0.014536 | 0.014536 | 0.0 | 3.20 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.03 Modify | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.11 Other | | 0.04328 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 1182229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182229 -410.14522 -410.14522 -255.90786 199.27451 -27.772986 -939.22512 -410.14522 0 1182300 -410.14941 -410.14941 -56.951845 -44.160449 43.933233 -170.62832 -410.14941 0 1182400 -410.14947 -410.14947 -0.38973498 0.075738143 -0.91046451 -0.33447859 -410.14947 0 1182500 -410.14947 -410.14947 -0.070896112 0.3323528 -0.0052643886 -0.53977675 -410.14947 0 1182600 -410.14947 -410.14947 0.00493957 -0.14093353 0.062164241 0.093588 -410.14947 0 1182700 -410.14947 -410.14947 8.3587747e-05 0.00012070478 0.00013852852 -8.4700575e-06 -410.14947 0 1182745 -410.14947 -410.14947 -7.1006458e-05 3.7644834e-06 -2.6463585e-06 -0.0002141375 -410.14947 0 Loop time of 0.445362 on 1 procs for 516 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 = -410.145218811 -410.149470795 -410.149470795 Force two-norm initial, final = 0.860318 1.93417e-07 Force max component initial, final = 0.804217 1.83396e-07 Final line search alpha, max atom move = 1 1.83396e-07 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35916 | 0.35916 | 0.35916 | 0.0 | 80.64 Neigh | 0.027343 | 0.027343 | 0.027343 | 0.0 | 6.14 Comm | 0.01456 | 0.01456 | 0.01456 | 0.0 | 3.27 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.03 Modify | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 0.11 Other | | 0.04369 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 1182745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182745 -410.22171 -410.22171 -238.2128 187.72754 -22.531252 -879.83469 -410.22171 0 1182800 -410.2254 -410.2254 30.248259 76.498862 8.477708 5.7682059 -410.2254 0 1182900 -410.22554 -410.22554 0.82958817 0.76082448 0.90234429 0.82559575 -410.22554 0 1183000 -410.22554 -410.22554 1.4349047 2.2634755 0.44868529 1.5925534 -410.22554 0 1183100 -410.22554 -410.22554 0.2624496 1.8070617 -1.33669 0.31697704 -410.22554 0 1183200 -410.22554 -410.22554 0.012903539 -0.036085215 0.091714457 -0.016918625 -410.22554 0 1183300 -410.22554 -410.22554 0.0097171511 0.015099809 0.0087048029 0.0053468414 -410.22554 0 1183400 -410.22554 -410.22554 2.479993e-05 -9.8665869e-05 -5.8816024e-06 0.00017894726 -410.22554 0 1183500 -410.22554 -410.22554 4.151204e-08 2.8735343e-08 3.8767462e-08 5.7033315e-08 -410.22554 0 1183513 -410.22554 -410.22554 5.9068174e-09 2.0561936e-08 3.4811853e-08 -3.7653337e-08 -410.22554 0 Loop time of 0.634276 on 1 procs for 768 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.221706127 -410.225537662 -410.225537662 Force two-norm initial, final = 0.806679 8.17235e-11 Force max component initial, final = 0.753193 3.22408e-11 Final line search alpha, max atom move = 1 3.22408e-11 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51967 | 0.51967 | 0.51967 | 0.0 | 81.93 Neigh | 0.032337 | 0.032337 | 0.032337 | 0.0 | 5.10 Comm | 0.021373 | 0.021373 | 0.021373 | 0.0 | 3.37 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 0.11 Other | | 0.06006 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1183513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183513 -410.28847 -410.28847 -217.15802 137.0653 -24.123472 -764.41588 -410.28847 0 1183600 -410.29139 -410.29139 -0.30394828 -0.87750232 -1.8959018 1.8615593 -410.29139 0 1183700 -410.2914 -410.2914 1.4566161 0.037092161 2.487247 1.845509 -410.2914 0 1183800 -410.2914 -410.2914 0.97721164 0.74867631 -0.42689681 2.6098554 -410.2914 0 1183900 -410.2914 -410.2914 0.2903349 0.9315196 0.39897578 -0.45949067 -410.2914 0 1184000 -410.2914 -410.2914 -0.019821467 -0.0028555557 -0.031814918 -0.024793929 -410.2914 0 1184100 -410.2914 -410.2914 -4.4446224e-05 -0.00044108633 0.00021202202 9.5725643e-05 -410.2914 0 1184200 -410.2914 -410.2914 -3.3621971e-08 2.122671e-07 -4.7915598e-08 -2.6521741e-07 -410.2914 0 1184300 -410.2914 -410.2914 1.1026348e-08 -7.4117539e-09 2.1880041e-08 1.8610756e-08 -410.2914 0 1184341 -410.2914 -410.2914 4.8796109e-08 9.0252543e-08 1.0364938e-07 -4.7513594e-08 -410.2914 0 Loop time of 0.658843 on 1 procs for 828 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.288474742 -410.291398788 -410.291398788 Force two-norm initial, final = 0.696849 1.25136e-10 Force max component initial, final = 0.654253 8.86977e-11 Final line search alpha, max atom move = 1 8.86977e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55505 | 0.55505 | 0.55505 | 0.0 | 84.25 Neigh | 0.018471 | 0.018471 | 0.018471 | 0.0 | 2.80 Comm | 0.021002 | 0.021002 | 0.021002 | 0.0 | 3.19 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00071335 | 0.00071335 | 0.00071335 | 0.0 | 0.11 Other | | 0.06345 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 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 : 1184341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184341 -410.33878 -410.33878 -180.96343 59.321963 -25.647051 -576.56521 -410.33878 0 1184400 -410.34041 -410.34041 18.116196 15.743243 24.52898 14.076364 -410.34041 0 1184500 -410.34044 -410.34044 1.6347219 -0.027707437 0.90612858 4.0257445 -410.34044 0 1184600 -410.34044 -410.34044 1.093602 0.28646058 1.0872142 1.9071314 -410.34044 0 1184700 -410.34044 -410.34044 0.21460004 -0.11469624 0.43062054 0.32787583 -410.34044 0 1184800 -410.34044 -410.34044 0.015317886 0.055558423 -0.0050988205 -0.0045059438 -410.34044 0 1184900 -410.34044 -410.34044 -5.2720025e-06 -0.00068468534 0.0012635145 -0.00059464516 -410.34044 0 1184954 -410.34044 -410.34044 4.1478885e-05 -2.4403337e-05 6.0788059e-05 8.8051933e-05 -410.34044 0 Loop time of 0.507112 on 1 procs for 613 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 = -410.338781533 -410.34044369 -410.34044369 Force two-norm initial, final = 0.520671 9.97775e-08 Force max component initial, final = 0.493383 7.53587e-08 Final line search alpha, max atom move = 1 7.53587e-08 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41907 | 0.41907 | 0.41907 | 0.0 | 82.64 Neigh | 0.022291 | 0.022291 | 0.022291 | 0.0 | 4.40 Comm | 0.016344 | 0.016344 | 0.016344 | 0.0 | 3.22 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.11 Other | | 0.04873 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15645 ave 15645 max 15645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15645 Ave neighs/atom = 134.871 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 : 1184954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184954 -410.36651 -410.36651 -119.50814 -27.410104 -16.627291 -314.48701 -410.36651 0 1185000 -410.36698 -410.36698 2.8547468 -10.943633 3.5265194 15.981354 -410.36698 0 1185100 -410.36702 -410.36702 0.64463529 0.45206738 1.2345068 0.24733165 -410.36702 0 1185200 -410.36702 -410.36702 0.16121836 0.078130546 0.049574031 0.3559505 -410.36702 0 1185300 -410.36702 -410.36702 0.10233069 0.12765734 0.14272888 0.036605845 -410.36702 0 1185400 -410.36702 -410.36702 -0.050670476 -0.043633623 -0.047671708 -0.060706096 -410.36702 0 1185500 -410.36702 -410.36702 -0.00061822424 0.00082214396 0.0024763791 -0.0051531958 -410.36702 0 1185600 -410.36702 -410.36702 -0.00092071006 -0.00042268466 -0.0010285477 -0.0013108979 -410.36702 0 1185700 -410.36702 -410.36702 1.8523127e-07 6.3873817e-07 2.450297e-06 -2.5333414e-06 -410.36702 0 1185786 -410.36702 -410.36702 2.2190261e-08 2.2287102e-08 1.9612687e-08 2.4670993e-08 -410.36702 0 Loop time of 0.653613 on 1 procs for 832 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 = -410.366513127 -410.367017785 -410.367017785 Force two-norm initial, final = 0.284029 4.00845e-11 Force max component initial, final = 0.269075 2.11096e-11 Final line search alpha, max atom move = 1 2.11096e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54918 | 0.54918 | 0.54918 | 0.0 | 84.02 Neigh | 0.02032 | 0.02032 | 0.02032 | 0.0 | 3.11 Comm | 0.020695 | 0.020695 | 0.020695 | 0.0 | 3.17 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00071073 | 0.00071073 | 0.00071073 | 0.0 | 0.11 Other | | 0.06257 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1185786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185786 -410.36807 -410.36807 -37.921018 -111.08048 5.6999237 -8.3824942 -410.36807 0 1185800 -410.3681 -410.3681 17.46031 -2.7972246 30.353442 24.824714 -410.3681 0 1185900 -410.36811 -410.36811 0.31998912 -1.283198 2.4117786 -0.16861318 -410.36811 0 1186000 -410.36811 -410.36811 -0.51019937 -0.50984439 0.14649292 -1.1672466 -410.36811 0 1186100 -410.36811 -410.36811 -0.24064878 -0.30477854 -0.3060287 -0.1111391 -410.36811 0 1186200 -410.36811 -410.36811 -0.0024696479 -0.0040772588 -0.0013868955 -0.0019447895 -410.36811 0 1186300 -410.36811 -410.36811 -3.8461816e-05 0.00020754493 -0.00013466022 -0.00018827015 -410.36811 0 1186400 -410.36811 -410.36811 1.4319226e-06 1.1233955e-06 1.5345086e-06 1.6378636e-06 -410.36811 0 1186499 -410.36811 -410.36811 2.3395912e-09 1.5458622e-09 1.4255765e-09 4.0473349e-09 -410.36811 0 Loop time of 0.557207 on 1 procs for 713 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 = -410.368067306 -410.368108991 -410.368108991 Force two-norm initial, final = 0.0985501 4.54318e-12 Force max component initial, final = 0.0950314 3.46244e-12 Final line search alpha, max atom move = 1 3.46244e-12 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47885 | 0.47885 | 0.47885 | 0.0 | 85.94 Neigh | 0.0043211 | 0.0043211 | 0.0043211 | 0.0 | 0.78 Comm | 0.017104 | 0.017104 | 0.017104 | 0.0 | 3.07 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00066018 | 0.00066018 | 0.00066018 | 0.0 | 0.12 Other | | 0.05615 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1186499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186499 -410.34414 -410.34414 46.694979 -183.92505 36.953199 287.05679 -410.34414 0 1186500 -410.34418 -410.34418 -86.117855 -102.27503 -57.088336 -98.990201 -410.34418 0 1186600 -410.3446 -410.3446 2.8424859 0.49026095 6.4533062 1.5838906 -410.3446 0 1186700 -410.34461 -410.34461 1.0877393 2.3028367 1.5836423 -0.62326114 -410.34461 0 1186800 -410.34461 -410.34461 1.7180049 2.6785735 2.5461877 -0.07074638 -410.34461 0 1186900 -410.34461 -410.34461 0.026038253 0.075380337 0.084328136 -0.081593715 -410.34461 0 1187000 -410.34461 -410.34461 -0.0032926535 -0.0039197637 -0.0026734923 -0.0032847045 -410.34461 0 1187100 -410.34461 -410.34461 1.9949663e-06 3.2964663e-05 -1.9355517e-05 -7.6242471e-06 -410.34461 0 1187200 -410.34461 -410.34461 4.6783013e-06 4.9731966e-06 4.4734724e-06 4.5882348e-06 -410.34461 0 1187281 -410.34461 -410.34461 -2.3608e-08 -1.5895514e-08 -1.9031203e-08 -3.5897284e-08 -410.34461 0 Loop time of 0.617246 on 1 procs for 782 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 = -410.344139179 -410.344608135 -410.344608135 Force two-norm initial, final = 0.306182 3.8356e-11 Force max component initial, final = 0.245576 3.07064e-11 Final line search alpha, max atom move = 1 3.07064e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51594 | 0.51594 | 0.51594 | 0.0 | 83.59 Neigh | 0.022561 | 0.022561 | 0.022561 | 0.0 | 3.66 Comm | 0.019698 | 0.019698 | 0.019698 | 0.0 | 3.19 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.03 Modify | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.11 Other | | 0.05817 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 Neighbor list builds = 56 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 : 1187281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187281 -410.29954 -410.29954 116.43175 -240.23265 69.79654 519.73137 -410.29954 0 1187300 -410.3008 -410.3008 -59.997203 -19.359851 -15.874699 -144.75706 -410.3008 0 1187400 -410.30093 -410.30093 0.93275521 -7.4986646 -0.76581594 11.062746 -410.30093 0 1187500 -410.30093 -410.30093 0.42002297 0.3124903 -1.2952819 2.2428605 -410.30093 0 1187600 -410.30094 -410.30094 0.071000396 -0.40802784 0.96619416 -0.34516513 -410.30094 0 1187700 -410.30094 -410.30094 0.059584599 0.057121736 0.054652716 0.066979344 -410.30094 0 1187800 -410.30094 -410.30094 0.010582134 0.014986087 0.0047953336 0.01196498 -410.30094 0 1187900 -410.30094 -410.30094 1.6221469e-05 -7.5126944e-05 0.00015592133 -3.2129976e-05 -410.30094 0 1187939 -410.30094 -410.30094 -5.1748939e-05 -7.7670536e-05 -4.3133549e-05 -3.4442733e-05 -410.30094 0 Loop time of 0.571818 on 1 procs for 658 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 = -410.299538782 -410.300935245 -410.300935245 Force two-norm initial, final = 0.517186 9.85184e-08 Force max component initial, final = 0.444644 6.64709e-08 Final line search alpha, max atom move = 1 6.64709e-08 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47049 | 0.47049 | 0.47049 | 0.0 | 82.28 Neigh | 0.027085 | 0.027085 | 0.027085 | 0.0 | 4.74 Comm | 0.018493 | 0.018493 | 0.018493 | 0.0 | 3.23 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.03 Modify | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.11 Other | | 0.05497 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 65 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1187939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187939 -410.24114 -410.24114 164.00787 -274.59099 96.546266 670.06833 -410.24114 0 1188000 -410.24337 -410.24337 13.649962 5.7226461 19.813804 15.413435 -410.24337 0 1188100 -410.2434 -410.2434 1.6233565 1.5023662 3.2959196 0.071783651 -410.2434 0 1188200 -410.2434 -410.2434 2.2089739 3.9777527 6.5354137 -3.8862447 -410.2434 0 1188300 -410.2434 -410.2434 0.80937307 -7.8019891 -1.028372 11.25848 -410.2434 0 1188400 -410.2434 -410.2434 0.022055996 -0.0069146136 0.055951619 0.017130982 -410.2434 0 1188500 -410.2434 -410.2434 0.001138779 -0.004568543 0.0061614908 0.0018233891 -410.2434 0 1188600 -410.2434 -410.2434 -4.8434386e-06 8.4004934e-05 -8.5696242e-05 -1.2839008e-05 -410.2434 0 1188700 -410.2434 -410.2434 9.7241237e-08 -1.9683602e-06 1.9190578e-06 3.410261e-07 -410.2434 0 1188745 -410.2434 -410.2434 -4.7269782e-09 9.3916556e-09 -1.343051e-08 -1.014208e-08 -410.2434 0 Loop time of 0.65174 on 1 procs for 806 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 = -410.241142687 -410.243404568 -410.243404568 Force two-norm initial, final = 0.656564 1.72002e-11 Force max component initial, final = 0.573313 1.14917e-11 Final line search alpha, max atom move = 1 1.14917e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53944 | 0.53944 | 0.53944 | 0.0 | 82.77 Neigh | 0.028069 | 0.028069 | 0.028069 | 0.0 | 4.31 Comm | 0.021088 | 0.021088 | 0.021088 | 0.0 | 3.24 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00071359 | 0.00071359 | 0.00071359 | 0.0 | 0.11 Other | | 0.06227 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 1188745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188745 -410.17596 -410.17596 194.96464 -279.79972 112.51392 752.17971 -410.17596 0 1188800 -410.17864 -410.17864 -3.7926305 -6.0501639 -5.852719 0.52499125 -410.17864 0 1188900 -410.17872 -410.17872 -4.0831353 -1.7361286 -2.9143125 -7.5989647 -410.17872 0 1189000 -410.17873 -410.17873 -1.2368365 -2.4419162 0.085116983 -1.3537102 -410.17873 0 1189100 -410.17873 -410.17873 0.39195986 0.57791852 0.34812062 0.24984045 -410.17873 0 1189200 -410.17873 -410.17873 0.16241487 0.0052482352 -0.079242992 0.56123937 -410.17873 0 1189300 -410.17873 -410.17873 0.029538552 0.022104911 0.018089697 0.048421047 -410.17873 0 1189400 -410.17873 -410.17873 0.0054717896 0.01529892 0.0042019683 -0.0030855193 -410.17873 0 1189500 -410.17873 -410.17873 -8.0291733e-05 2.4395684e-05 3.2017256e-05 -0.00029728814 -410.17873 0 1189600 -410.17873 -410.17873 5.0006517e-07 7.3519905e-07 4.3900434e-07 3.2599212e-07 -410.17873 0 1189668 -410.17873 -410.17873 2.4161109e-10 2.6005964e-09 1.1666442e-08 -1.3542206e-08 -410.17873 0 Loop time of 0.734098 on 1 procs for 923 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 = -410.175961005 -410.178726442 -410.178726442 Force two-norm initial, final = 0.728844 2.01722e-11 Force max component initial, final = 0.643648 1.15861e-11 Final line search alpha, max atom move = 1 1.15861e-11 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61171 | 0.61171 | 0.61171 | 0.0 | 83.33 Neigh | 0.026979 | 0.026979 | 0.026979 | 0.0 | 3.68 Comm | 0.024465 | 0.024465 | 0.024465 | 0.0 | 3.33 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.02 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.11 Other | | 0.06997 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 1189668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189668 -410.11031 -410.11031 215.26862 -252.8743 116.57123 782.10894 -410.11031 0 1189700 -410.11302 -410.11302 -18.690383 -32.250837 10.333191 -34.153502 -410.11302 0 1189800 -410.11316 -410.11316 -1.6652343 -0.523933 -3.6334654 -0.83830459 -410.11316 0 1189900 -410.11316 -410.11316 -0.66231546 -0.74352279 0.040886393 -1.28431 -410.11316 0 1190000 -410.11317 -410.11317 -0.80196567 -2.0577063 -0.88328839 0.53509765 -410.11317 0 1190100 -410.11317 -410.11317 -0.00022165626 0.0037340307 -0.0028223483 -0.0015766512 -410.11317 0 1190200 -410.11317 -410.11317 -6.8301181e-05 4.885281e-05 0.00011539851 -0.00036915486 -410.11317 0 1190300 -410.11317 -410.11317 -4.5786151e-05 -2.8568933e-05 -4.1388785e-05 -6.7400736e-05 -410.11317 0 1190400 -410.11317 -410.11317 -2.9176212e-08 -9.9563694e-08 5.3584823e-09 6.6765745e-09 -410.11317 0 1190500 -410.11317 -410.11317 -2.4412469e-08 -3.6382857e-08 -4.7727259e-08 1.0872707e-08 -410.11317 0 1190504 -410.11317 -410.11317 -5.186708e-09 -8.9775908e-10 -3.7056873e-08 2.2394508e-08 -410.11317 0 Loop time of 0.649754 on 1 procs for 836 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.110307941 -410.113165207 -410.113165207 Force two-norm initial, final = 0.746137 4.28664e-11 Force max component initial, final = 0.669359 3.17181e-11 Final line search alpha, max atom move = 1 3.17181e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5436 | 0.5436 | 0.5436 | 0.0 | 83.66 Neigh | 0.022528 | 0.022528 | 0.022528 | 0.0 | 3.47 Comm | 0.02134 | 0.02134 | 0.02134 | 0.0 | 3.28 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.11 Other | | 0.06139 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 Neighbor list builds = 52 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 : 1190504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190504 -410.04939 -410.04939 228.62739 -190.64123 112.09933 764.42407 -410.04939 0 1190600 -410.05198 -410.05198 -3.5530476 -4.983421 -6.661773 0.98605125 -410.05198 0 1190700 -410.05199 -410.05199 0.072603568 0.81707637 -1.0623685 0.46310288 -410.05199 0 1190800 -410.05199 -410.05199 0.50786439 0.59254565 0.53076451 0.400283 -410.05199 0 1190900 -410.05199 -410.05199 8.0070051e-06 -0.00017554696 0.00041445893 -0.00021489095 -410.05199 0 1190931 -410.05199 -410.05199 -1.2386937e-06 -4.3485866e-07 -3.2633925e-06 -1.7829908e-08 -410.05199 0 Loop time of 0.325282 on 1 procs for 427 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.049394774 -410.051992411 -410.051992411 Force two-norm initial, final = 0.714411 1.66769e-08 Force max component initial, final = 0.654336 3.48253e-09 Final line search alpha, max atom move = 1 3.48253e-09 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26693 | 0.26693 | 0.26693 | 0.0 | 82.06 Neigh | 0.01746 | 0.01746 | 0.01746 | 0.0 | 5.37 Comm | 0.010677 | 0.010677 | 0.010677 | 0.0 | 3.28 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.02 Modify | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.11 Other | | 0.02979 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1190931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190931 -409.99699 -409.99699 232.37364 -104.78364 101.90893 699.99563 -409.99699 0 1191000 -409.99906 -409.99906 31.187663 44.343549 -44.969744 94.189185 -409.99906 0 1191100 -409.99908 -409.99908 0.9924854 0.041116021 -0.63690953 3.5732497 -409.99908 0 1191200 -409.99908 -409.99908 -0.01605734 0.15295674 -0.25269185 0.051563088 -409.99908 0 1191300 -409.99908 -409.99908 0.0054105686 -0.0033721014 8.0436838e-05 0.01952337 -409.99908 0 1191400 -409.99908 -409.99908 -2.5225486e-05 -4.435081e-05 0.00010616674 -0.00013749239 -409.99908 0 1191500 -409.99908 -409.99908 -1.1849191e-06 -9.0900423e-07 -1.4100676e-06 -1.2356853e-06 -409.99908 0 1191600 -409.99908 -409.99908 -7.5313282e-08 -7.5977408e-08 -5.3511094e-08 -9.6451343e-08 -409.99908 0 1191620 -409.99908 -409.99908 -1.5031325e-08 -9.7422153e-10 -2.7714012e-09 -4.1348353e-08 -409.99908 0 Loop time of 0.523586 on 1 procs for 689 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 = -409.996992 -409.999081193 -409.999081193 Force two-norm initial, final = 0.641301 3.5794e-11 Force max component initial, final = 0.599298 3.53972e-11 Final line search alpha, max atom move = 1 3.53972e-11 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43684 | 0.43684 | 0.43684 | 0.0 | 83.43 Neigh | 0.020338 | 0.020338 | 0.020338 | 0.0 | 3.88 Comm | 0.016814 | 0.016814 | 0.016814 | 0.0 | 3.21 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.03 Modify | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.11 Other | | 0.04885 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 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 : 1191620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191620 -409.95533 -409.95533 214.63148 -32.994399 85.000147 591.88868 -409.95533 0 1191700 -409.95677 -409.95677 -12.020967 -20.83962 -18.783531 3.5602494 -409.95677 0 1191800 -409.95677 -409.95677 0.11164755 -0.040975331 0.015519484 0.36039848 -409.95677 0 1191900 -409.95677 -409.95677 0.029176011 0.10043274 0.01270972 -0.025614424 -409.95677 0 1191956 -409.95677 -409.95677 0.022094543 0.03068109 0.01623713 0.01936541 -409.95677 0 Loop time of 0.273828 on 1 procs for 336 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 = -409.955327917 -409.956773401 -409.956773401 Force two-norm initial, final = 0.536177 3.89037e-05 Force max component initial, final = 0.50684 2.62785e-05 Final line search alpha, max atom move = 1 2.62785e-05 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22201 | 0.22201 | 0.22201 | 0.0 | 81.08 Neigh | 0.016599 | 0.016599 | 0.016599 | 0.0 | 6.06 Comm | 0.0091169 | 0.0091169 | 0.0091169 | 0.0 | 3.33 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.02 Modify | 0.00033855 | 0.00033855 | 0.00033855 | 0.0 | 0.12 Other | | 0.02572 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 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 : 1191956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191956 -409.92536 -409.92536 168.90872 -5.9804062 61.100485 451.60609 -409.92536 0 1192000 -409.92612 -409.92612 4.0676307 34.652549 -19.309174 -3.140482 -409.92612 0 1192100 -409.92617 -409.92617 1.7960194 1.9077661 1.7274139 1.7528781 -409.92617 0 1192200 -409.92617 -409.92617 1.1122419 1.1979911 0.85174612 1.2869885 -409.92617 0 1192300 -409.92617 -409.92617 -0.01416045 0.032182745 -0.079390865 0.00472677 -409.92617 0 1192400 -409.92617 -409.92617 -0.031370156 -0.0012983497 -0.10934076 0.016528642 -409.92617 0 1192500 -409.92617 -409.92617 -0.0014031864 0.0043283463 -0.014617819 0.0060799139 -409.92617 0 1192600 -409.92617 -409.92617 -0.002634743 -0.00097510327 -0.0017577299 -0.0051713957 -409.92617 0 1192700 -409.92617 -409.92617 -4.7740825e-05 -0.00070032057 0.00074212412 -0.00018502602 -409.92617 0 1192800 -409.92617 -409.92617 3.3493212e-09 2.1926383e-08 1.2606599e-08 -2.4485018e-08 -409.92617 0 1192855 -409.92617 -409.92617 3.8835349e-09 4.4564278e-09 7.9446333e-10 6.3997134e-09 -409.92617 0 Loop time of 0.701399 on 1 procs for 899 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 = -409.925362509 -409.92616824 -409.92616824 Force two-norm initial, final = 0.406745 1.3044e-11 Force max component initial, final = 0.386784 5.48094e-12 Final line search alpha, max atom move = 1 5.48094e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59021 | 0.59021 | 0.59021 | 0.0 | 84.15 Neigh | 0.019128 | 0.019128 | 0.019128 | 0.0 | 2.73 Comm | 0.022063 | 0.022063 | 0.022063 | 0.0 | 3.15 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.03 Modify | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.11 Other | | 0.06902 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 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 : 1192855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192855 -409.90743 -409.90743 109.60532 -4.5938563 35.424288 297.98554 -409.90743 0 1192900 -409.90774 -409.90774 -1.124865 -1.3290625 0.278937 -2.3244695 -409.90774 0 1193000 -409.90775 -409.90775 1.364227 0.169194 1.6231622 2.300325 -409.90775 0 1193100 -409.90775 -409.90775 -1.9912555 -2.0004127 -1.8046596 -2.168694 -409.90775 0 1193200 -409.90775 -409.90775 0.061578236 0.27924961 -0.37119124 0.27667633 -409.90775 0 1193300 -409.90775 -409.90775 0.0042459442 0.022255026 -0.0075281954 -0.0019889975 -409.90775 0 1193400 -409.90775 -409.90775 -0.00098426152 -0.001264902 -0.00063606335 -0.0010518193 -409.90775 0 1193500 -409.90775 -409.90775 -1.0288105e-05 -7.1682148e-05 6.4766424e-05 -2.3948591e-05 -409.90775 0 1193600 -409.90775 -409.90775 -3.620132e-08 1.5328363e-07 -1.8486667e-07 -7.7020916e-08 -409.90775 0 1193669 -409.90775 -409.90775 8.2663663e-09 5.235722e-09 1.17988e-08 7.7645771e-09 -409.90775 0 Loop time of 0.611879 on 1 procs for 814 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.90743294 -409.907750807 -409.907750807 Force two-norm initial, final = 0.266108 2.07897e-11 Force max component initial, final = 0.25525 1.01077e-11 Final line search alpha, max atom move = 1 1.01077e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51799 | 0.51799 | 0.51799 | 0.0 | 84.66 Neigh | 0.013977 | 0.013977 | 0.013977 | 0.0 | 2.28 Comm | 0.01948 | 0.01948 | 0.01948 | 0.0 | 3.18 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00074768 | 0.00074768 | 0.00074768 | 0.0 | 0.12 Other | | 0.05955 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15637 ave 15637 max 15637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15637 Ave neighs/atom = 134.802 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 : 1193669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193669 -409.90178 -409.90178 57.836983 13.727817 13.982875 145.80026 -409.90178 0 1193700 -409.90184 -409.90184 -1.3912395 -2.0899124 2.5042594 -4.5880656 -409.90184 0 1193800 -409.90184 -409.90184 0.74981306 2.1672613 0.23995371 -0.15777585 -409.90184 0 1193900 -409.90184 -409.90184 0.11164898 0.057222302 0.18247298 0.095251658 -409.90184 0 1194000 -409.90184 -409.90184 0.1819185 -0.14301472 0.29759187 0.39117835 -409.90184 0 1194100 -409.90184 -409.90184 0.003483836 0.0039849895 0.005997803 0.0004687156 -409.90184 0 1194151 -409.90184 -409.90184 -2.9319038e-05 -3.5860887e-05 -1.8841168e-05 -3.3255058e-05 -409.90184 0 Loop time of 0.374048 on 1 procs for 482 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 = -409.901784335 -409.901843269 -409.901843269 Force two-norm initial, final = 0.128641 4.50359e-08 Force max component initial, final = 0.124902 3.07222e-08 Final line search alpha, max atom move = 1 3.07222e-08 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31898 | 0.31898 | 0.31898 | 0.0 | 85.28 Neigh | 0.0057144 | 0.0057144 | 0.0057144 | 0.0 | 1.53 Comm | 0.012125 | 0.012125 | 0.012125 | 0.0 | 3.24 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.03 Modify | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.13 Other | | 0.03664 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 1194151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194151 -409.90839 -409.90839 9.541964 41.026404 -4.7958878 -7.6046243 -409.90839 0 1194200 -409.90842 -409.90842 -2.5264888 -4.2771023 0.9152441 -4.2176082 -409.90842 0 1194300 -409.90842 -409.90842 0.4117081 -0.98029035 1.6794996 0.53591502 -409.90842 0 1194400 -409.90842 -409.90842 0.43472652 -0.077044447 0.77729653 0.60392748 -409.90842 0 1194500 -409.90842 -409.90842 0.19079917 -0.028927063 0.32289098 0.2784336 -409.90842 0 1194561 -409.90842 -409.90842 -0.0013049214 -0.0025959185 -0.002181728 0.00086288233 -409.90842 0 Loop time of 0.317641 on 1 procs for 410 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.908394938 -409.908424332 -409.908424332 Force two-norm initial, final = 0.0445029 5.16416e-06 Force max component initial, final = 0.0351475 2.2239e-06 Final line search alpha, max atom move = 1 2.2239e-06 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27129 | 0.27129 | 0.27129 | 0.0 | 85.41 Neigh | 0.003931 | 0.003931 | 0.003931 | 0.0 | 1.24 Comm | 0.0097692 | 0.0097692 | 0.0097692 | 0.0 | 3.08 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00034451 | 0.00034451 | 0.00034451 | 0.0 | 0.11 Other | | 0.03223 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 1194561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194561 -409.92676 -409.92676 -53.492248 39.326879 -26.650419 -173.1532 -409.92676 0 1194600 -409.927 -409.927 -1.7873285 -8.4508055 -2.1293584 5.2181785 -409.927 0 1194700 -409.927 -409.927 -1.0030573 -0.90894353 3.2174961 -5.3177243 -409.927 0 1194800 -409.927 -409.927 1.6535995 2.9809486 0.78769013 1.1921597 -409.927 0 1194900 -409.927 -409.927 -0.4170964 -0.87859047 -1.1176441 0.74494541 -409.927 0 1195000 -409.927 -409.927 -0.0047102737 0.015539178 0.0035414196 -0.033211419 -409.927 0 1195100 -409.927 -409.927 -0.0027181646 0.00098401752 0.0083908854 -0.017529397 -409.927 0 1195200 -409.927 -409.927 -0.00033322933 0.0021488993 0.0022809608 -0.0054295481 -409.927 0 1195300 -409.927 -409.927 -2.9904726e-06 2.2257975e-06 4.0773059e-06 -1.5274521e-05 -409.927 0 1195400 -409.927 -409.927 -8.3327376e-09 -2.475027e-08 -1.0281827e-08 1.0033884e-08 -409.927 0 1195422 -409.927 -409.927 -4.5865632e-10 -1.9097817e-08 -1.6196548e-08 3.3918396e-08 -409.927 0 Loop time of 0.688812 on 1 procs for 861 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 = -409.926760607 -409.927002949 -409.927002949 Force two-norm initial, final = 0.168315 3.96984e-11 Force max component initial, final = 0.148341 2.90585e-11 Final line search alpha, max atom move = 1 2.90585e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58554 | 0.58554 | 0.58554 | 0.0 | 85.01 Neigh | 0.010748 | 0.010748 | 0.010748 | 0.0 | 1.56 Comm | 0.021572 | 0.021572 | 0.021572 | 0.0 | 3.13 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.12 Other | | 0.06997 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 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 : 1195422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195422 -409.95637 -409.95637 -123.24339 25.428894 -50.642972 -344.51608 -409.95637 0 1195500 -409.95706 -409.95706 3.596963 15.999927 8.121752 -13.330791 -409.95706 0 1195600 -409.95708 -409.95708 2.5891027 5.9794285 0.44393601 1.3439435 -409.95708 0 1195700 -409.95708 -409.95708 1.2873398 2.3973853 0.060043652 1.4045904 -409.95708 0 1195800 -409.95708 -409.95708 -0.15792817 -0.16520609 -0.53052565 0.22194723 -409.95708 0 1195900 -409.95708 -409.95708 -0.020506784 -0.010399463 0.049357404 -0.10047829 -409.95708 0 1196000 -409.95708 -409.95708 0.0084442191 0.011035951 0.0043323419 0.0099643641 -409.95708 0 1196100 -409.95708 -409.95708 -8.819432e-05 -0.0003221532 -0.00012932208 0.00018689232 -409.95708 0 1196200 -409.95708 -409.95708 -4.463004e-09 -3.030971e-09 -2.0444558e-09 -8.3135854e-09 -409.95708 0 1196277 -409.95708 -409.95708 -4.2218967e-09 -3.7851858e-09 1.1725759e-09 -1.005308e-08 -409.95708 0 Loop time of 0.662753 on 1 procs for 855 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.956372503 -409.957080128 -409.957080128 Force two-norm initial, final = 0.318994 1.26532e-11 Force max component initial, final = 0.295133 8.61228e-12 Final line search alpha, max atom move = 1 8.61228e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54654 | 0.54654 | 0.54654 | 0.0 | 82.47 Neigh | 0.028773 | 0.028773 | 0.028773 | 0.0 | 4.34 Comm | 0.022035 | 0.022035 | 0.022035 | 0.0 | 3.32 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.11 Other | | 0.06448 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 1196277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196277 -409.99692 -409.99692 -174.83109 46.191644 -70.298829 -500.38607 -409.99692 0 1196300 -409.99817 -409.99817 -22.053249 -28.017643 -15.587422 -22.554684 -409.99817 0 1196400 -409.99826 -409.99826 -2.5847113 -0.37512115 -1.6662407 -5.7127721 -409.99826 0 1196500 -409.99826 -409.99826 -1.0501803 0.33930948 -0.6663934 -2.823457 -409.99826 0 1196600 -409.99826 -409.99826 -0.97039223 -1.3987576 -0.030390535 -1.4820286 -409.99826 0 1196700 -409.99826 -409.99826 0.016427129 0.0144214 -0.072971117 0.1078311 -409.99826 0 1196800 -409.99826 -409.99826 -0.037195637 -0.088259671 -0.042630967 0.019303726 -409.99826 0 1196900 -409.99826 -409.99826 -0.0047517778 -0.00098566069 -0.0053262478 -0.0079434251 -409.99826 0 1197000 -409.99826 -409.99826 8.0199555e-06 0.00010285455 -9.2494261e-05 1.3699581e-05 -409.99826 0 1197100 -409.99826 -409.99826 5.9935279e-09 -1.2136745e-06 -9.3361187e-07 2.1652669e-06 -409.99826 0 1197194 -409.99826 -409.99826 1.0100042e-08 1.2173287e-08 5.056141e-09 1.3070699e-08 -409.99826 0 Loop time of 0.690574 on 1 procs for 917 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 = -409.996924669 -409.998264288 -409.998264288 Force two-norm initial, final = 0.459145 1.61277e-11 Force max component initial, final = 0.428612 1.11964e-11 Final line search alpha, max atom move = 1 1.11964e-11 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58218 | 0.58218 | 0.58218 | 0.0 | 84.30 Neigh | 0.017754 | 0.017754 | 0.017754 | 0.0 | 2.57 Comm | 0.021996 | 0.021996 | 0.021996 | 0.0 | 3.19 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00082755 | 0.00082755 | 0.00082755 | 0.0 | 0.12 Other | | 0.06766 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 1197194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197194 -410.04766 -410.04766 -199.82002 105.63856 -82.595178 -622.50344 -410.04766 0 1197200 -410.04909 -410.04909 142.97731 92.333647 247.2867 89.311572 -410.04909 0 1197300 -410.04963 -410.04963 16.482884 20.049698 2.5107579 26.888197 -410.04963 0 1197400 -410.04964 -410.04964 0.68034176 1.330671 0.88261901 -0.17226474 -410.04964 0 1197500 -410.04964 -410.04964 1.2502747 0.054959454 1.948013 1.7478517 -410.04964 0 1197600 -410.04964 -410.04964 0.0024871363 -0.0040313909 0.0025506767 0.0089421232 -410.04964 0 1197674 -410.04964 -410.04964 0.0017173191 0.0015828943 0.0016468457 0.0019222174 -410.04964 0 Loop time of 0.394034 on 1 procs for 480 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 = -410.047657137 -410.049643436 -410.049643436 Force two-norm initial, final = 0.573375 2.67265e-06 Force max component initial, final = 0.533127 1.64639e-06 Final line search alpha, max atom move = 1 1.64639e-06 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30921 | 0.30921 | 0.30921 | 0.0 | 78.47 Neigh | 0.034362 | 0.034362 | 0.034362 | 0.0 | 8.72 Comm | 0.013574 | 0.013574 | 0.013574 | 0.0 | 3.44 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.03 Modify | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.10 Other | | 0.03638 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 1197674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197674 -410.10658 -410.10658 -207.79438 169.25612 -90.155563 -702.48369 -410.10658 0 1197700 -410.10887 -410.10887 -69.130136 -24.409675 -92.68185 -90.298883 -410.10887 0 1197800 -410.10909 -410.10909 0.88876744 -8.0077733 3.4950276 7.179048 -410.10909 0 1197900 -410.10909 -410.10909 -0.37059502 0.92726596 -0.37664714 -1.6624039 -410.10909 0 1198000 -410.10909 -410.10909 1.3637572 1.5885158 0.9949681 1.5077877 -410.10909 0 1198100 -410.10909 -410.10909 0.31330446 0.31154898 0.34577501 0.28258938 -410.10909 0 1198200 -410.10909 -410.10909 -0.002352373 -0.0098527509 0.0012339028 0.001561729 -410.10909 0 1198300 -410.10909 -410.10909 -5.4333015e-05 2.8300591e-05 4.2174053e-05 -0.00023347369 -410.10909 0 1198400 -410.10909 -410.10909 3.019494e-08 -8.604252e-07 7.8490897e-07 1.6610104e-07 -410.10909 0 1198480 -410.10909 -410.10909 7.2932265e-09 7.305487e-09 7.4860138e-09 7.0881789e-09 -410.10909 0 Loop time of 0.622069 on 1 procs for 806 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 = -410.106583142 -410.109090477 -410.109090477 Force two-norm initial, final = 0.6539 1.15925e-11 Force max component initial, final = 0.601514 6.409e-12 Final line search alpha, max atom move = 1 6.409e-12 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5122 | 0.5122 | 0.5122 | 0.0 | 82.34 Neigh | 0.029212 | 0.029212 | 0.029212 | 0.0 | 4.70 Comm | 0.020257 | 0.020257 | 0.020257 | 0.0 | 3.26 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 0.11 Other | | 0.05954 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 1198480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198480 -410.17019 -410.17019 -207.99451 210.62876 -95.656503 -738.95579 -410.17019 0 1198500 -410.17274 -410.17274 31.309586 102.93277 33.921046 -42.925061 -410.17274 0 1198600 -410.17298 -410.17298 -3.2043404 -2.5166605 -4.3608373 -2.7355235 -410.17298 0 1198700 -410.17298 -410.17298 -0.74053683 0.59182041 -0.54172922 -2.2717017 -410.17298 0 1198800 -410.17298 -410.17298 -0.59798577 -1.0722693 -1.1531061 0.43141812 -410.17298 0 1198900 -410.17298 -410.17298 -0.039974217 -0.036474484 -0.030820853 -0.052627316 -410.17298 0 1199000 -410.17298 -410.17298 -0.00050144074 -0.001342916 0.0015590316 -0.0017204378 -410.17298 0 1199100 -410.17298 -410.17298 -7.4969352e-06 -5.8460044e-06 -1.5985941e-06 -1.5046207e-05 -410.17298 0 1199146 -410.17298 -410.17298 8.0797059e-07 3.3510411e-07 7.1816069e-07 1.370647e-06 -410.17298 0 Loop time of 0.52289 on 1 procs for 666 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 = -410.170192855 -410.172976896 -410.172976896 Force two-norm initial, final = 0.694211 2.21538e-09 Force max component initial, final = 0.632624 1.17362e-09 Final line search alpha, max atom move = 1 1.17362e-09 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43095 | 0.43095 | 0.43095 | 0.0 | 82.42 Neigh | 0.022331 | 0.022331 | 0.022331 | 0.0 | 4.27 Comm | 0.017099 | 0.017099 | 0.017099 | 0.0 | 3.27 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.02 Modify | 0.00060439 | 0.00060439 | 0.00060439 | 0.0 | 0.12 Other | | 0.05178 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 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 : 1199146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199146 -410.23353 -410.23353 -197.25725 231.27641 -96.611227 -726.43694 -410.23353 0 1199200 -410.23613 -410.23613 -5.3476181 24.475234 -16.29492 -24.223168 -410.23613 0 1199300 -410.23622 -410.23622 0.28615276 -0.72255031 1.904051 -0.32304241 -410.23622 0 1199400 -410.23622 -410.23622 1.2201321 1.8560823 -0.16388893 1.968203 -410.23622 0 1199500 -410.23622 -410.23622 -1.0797937 -1.0419834 -1.3230949 -0.87430297 -410.23622 0 1199600 -410.23622 -410.23622 0.031387595 -0.030683075 0.07052197 0.054323891 -410.23622 0 1199700 -410.23622 -410.23622 0.0016933201 -0.0072229931 0.0030820496 0.0092209037 -410.23622 0 1199800 -410.23622 -410.23622 0.0010396353 -0.0018740299 -0.0015039463 0.006496882 -410.23622 0 1199900 -410.23622 -410.23622 -2.8847323e-05 -3.9708508e-05 -1.3734103e-05 -3.3099357e-05 -410.23622 0 1199991 -410.23622 -410.23622 -7.6310797e-09 -1.1307408e-08 1.4263756e-10 -1.1728469e-08 -410.23622 0 Loop time of 0.633903 on 1 procs for 845 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 = -410.233531209 -410.236218567 -410.236218567 Force two-norm initial, final = 0.687721 1.99143e-11 Force max component initial, final = 0.621791 1.00408e-11 Final line search alpha, max atom move = 1 1.00408e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53198 | 0.53198 | 0.53198 | 0.0 | 83.92 Neigh | 0.017833 | 0.017833 | 0.017833 | 0.0 | 2.81 Comm | 0.020358 | 0.020358 | 0.020358 | 0.0 | 3.21 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.03 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.11 Other | | 0.06285 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 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 : 1199991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199991 -410.29031 -410.29031 -168.55992 234.20228 -89.292521 -650.58952 -410.29031 0 1200000 -410.29205 -410.29205 259.417 351.73939 257.31788 169.19375 -410.29205 0 1200100 -410.29243 -410.29243 -1.1940615 -3.8918976 1.3263758 -1.0166626 -410.29243 0 1200200 -410.29244 -410.29244 1.7987834 3.5637362 2.1517006 -0.31908655 -410.29244 0 1200300 -410.29244 -410.29244 0.76204341 0.19869603 1.4897476 0.5976866 -410.29244 0 1200400 -410.29244 -410.29244 0.25568117 -0.55865411 0.39912184 0.92657577 -410.29244 0 1200500 -410.29244 -410.29244 0.22164114 0.38843426 0.027521861 0.24896729 -410.29244 0 1200600 -410.29244 -410.29244 0.043628009 0.03594822 0.058129626 0.03680618 -410.29244 0 1200700 -410.29244 -410.29244 -0.0013383052 -0.0017501964 -0.0021752096 -8.9509646e-05 -410.29244 0 1200800 -410.29244 -410.29244 -4.2065251e-07 -3.2710362e-07 4.2321051e-08 -9.7717495e-07 -410.29244 0 1200900 -410.29244 -410.29244 -1.2889251e-09 -1.6706473e-09 -3.4676694e-09 1.2715415e-09 -410.29244 0 1200916 -410.29244 -410.29244 -8.9941188e-09 -3.5276942e-09 -1.2923418e-08 -1.0531244e-08 -410.29244 0 Loop time of 0.706363 on 1 procs for 925 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 = -410.290308918 -410.292436993 -410.292436993 Force two-norm initial, final = 0.622263 1.75825e-11 Force max component initial, final = 0.556774 1.1059e-11 Final line search alpha, max atom move = 1 1.1059e-11 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59284 | 0.59284 | 0.59284 | 0.0 | 83.93 Neigh | 0.019133 | 0.019133 | 0.019133 | 0.0 | 2.71 Comm | 0.02302 | 0.02302 | 0.02302 | 0.0 | 3.26 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.03 Modify | 0.0008533 | 0.0008533 | 0.0008533 | 0.0 | 0.12 Other | | 0.07033 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 1200916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200916 -410.33327 -410.33327 -117.76862 215.45907 -73.607875 -495.15705 -410.33327 0 1201000 -410.33444 -410.33444 13.536326 15.63954 10.504552 14.464886 -410.33444 0 1201100 -410.33447 -410.33447 0.269022 0.34560657 -0.45769932 0.91915876 -410.33447 0 1201200 -410.33448 -410.33448 -0.052239372 0.34242855 0.086611737 -0.5857584 -410.33448 0 1201300 -410.33448 -410.33448 0.0035224837 0.0037290998 0.0036419382 0.0031964131 -410.33448 0 1201400 -410.33448 -410.33448 5.8271037e-08 4.3406142e-07 -1.9245193e-08 -2.4000312e-07 -410.33448 0 1201500 -410.33448 -410.33448 3.5750837e-09 3.3327316e-09 3.7843332e-09 3.6081863e-09 -410.33448 0 1201525 -410.33448 -410.33448 6.1024128e-09 2.5198908e-09 1.1586262e-08 4.2010858e-09 -410.33448 0 Loop time of 0.487898 on 1 procs for 609 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.333270499 -410.334475296 -410.334475296 Force two-norm initial, final = 0.484389 1.11918e-11 Force max component initial, final = 0.423693 9.91375e-12 Final line search alpha, max atom move = 1 9.91375e-12 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39841 | 0.39841 | 0.39841 | 0.0 | 81.66 Neigh | 0.025288 | 0.025288 | 0.025288 | 0.0 | 5.18 Comm | 0.016321 | 0.016321 | 0.016321 | 0.0 | 3.35 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.12 Other | | 0.04719 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 1201525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201525 -410.35542 -410.35542 -47.151941 170.20528 -53.269959 -258.39114 -410.35542 0 1201600 -410.35574 -410.35574 -0.078178048 1.065273 1.2095223 -2.5093294 -410.35574 0 1201700 -410.35574 -410.35574 -0.30834883 -0.17137194 -0.17288868 -0.58078588 -410.35574 0 1201800 -410.35574 -410.35574 -0.0043558683 -0.0062404956 -0.0026155239 -0.0042115854 -410.35574 0 1201900 -410.35574 -410.35574 -2.5918887e-07 0.00037143746 -0.00036830097 -3.9140597e-06 -410.35574 0 1202000 -410.35574 -410.35574 -1.2385446e-07 -2.6870465e-07 1.6533702e-08 -1.1939243e-07 -410.35574 0 1202065 -410.35574 -410.35574 -1.9555188e-09 -1.1891233e-09 -1.9253048e-09 -2.7521282e-09 -410.35574 0 Loop time of 0.405192 on 1 procs for 540 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 = -410.355417495 -410.355744978 -410.355744978 Force two-norm initial, final = 0.276593 5.07806e-12 Force max component initial, final = 0.221077 2.35494e-12 Final line search alpha, max atom move = 1 2.35494e-12 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.342 | 0.342 | 0.342 | 0.0 | 84.41 Neigh | 0.0094457 | 0.0094457 | 0.0094457 | 0.0 | 2.33 Comm | 0.013174 | 0.013174 | 0.013174 | 0.0 | 3.25 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.03 Modify | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.12 Other | | 0.03999 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 1202065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202065 -410.35213 -410.35213 33.996038 98.83251 -33.302074 36.457679 -410.35213 0 1202100 -410.35219 -410.35219 -5.6333963 -3.7915472 -2.4357303 -10.672911 -410.35219 0 1202200 -410.35219 -410.35219 -0.89725966 -0.58144967 -0.56608282 -1.5442465 -410.35219 0 1202300 -410.35219 -410.35219 -0.49236771 -0.4658729 -0.70271546 -0.30851476 -410.35219 0 1202400 -410.35219 -410.35219 -0.3126537 -0.26320593 -0.30613555 -0.36861961 -410.35219 0 1202500 -410.35219 -410.35219 -0.043483717 0.12317808 -0.076356959 -0.17727227 -410.35219 0 1202600 -410.35219 -410.35219 0.00068210197 0.002187527 0.001366133 -0.0015073541 -410.35219 0 1202608 -410.35219 -410.35219 -0.00032019243 -0.00045558248 -0.0024393596 0.0019343648 -410.35219 0 Loop time of 0.416435 on 1 procs for 543 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.352127974 -410.352188431 -410.352188431 Force two-norm initial, final = 0.0998472 4.17424e-06 Force max component initial, final = 0.0845566 2.08715e-06 Final line search alpha, max atom move = 1 2.08715e-06 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35337 | 0.35337 | 0.35337 | 0.0 | 84.86 Neigh | 0.0064278 | 0.0064278 | 0.0064278 | 0.0 | 1.54 Comm | 0.013571 | 0.013571 | 0.013571 | 0.0 | 3.26 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.03 Modify | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.12 Other | | 0.04246 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 1202608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202608 -410.323 -410.323 112.52914 9.9475266 -16.529958 344.16986 -410.323 0 1202700 -410.32368 -410.32368 -0.0456245 -6.2442631 2.452195 3.6551946 -410.32368 0 1202800 -410.32368 -410.32368 1.3906165 1.4462256 1.0439838 1.6816402 -410.32368 0 1202900 -410.32368 -410.32368 1.0295121 0.68421011 1.4566142 0.947712 -410.32368 0 1203000 -410.32368 -410.32368 0.0010694848 0.0073044743 -0.0046500335 0.00055401353 -410.32368 0 1203100 -410.32368 -410.32368 5.9074903e-06 -1.6607792e-05 5.0661682e-05 -1.6331419e-05 -410.32368 0 1203187 -410.32368 -410.32368 -1.0773291e-08 1.0156034e-07 -7.3835014e-08 -6.0045204e-08 -410.32368 0 Loop time of 0.438544 on 1 procs for 579 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 = -410.322997184 -410.323684093 -410.323684093 Force two-norm initial, final = 0.314413 1.23763e-10 Force max component initial, final = 0.294464 8.6905e-11 Final line search alpha, max atom move = 1 8.6905e-11 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36269 | 0.36269 | 0.36269 | 0.0 | 82.70 Neigh | 0.018388 | 0.018388 | 0.018388 | 0.0 | 4.19 Comm | 0.014448 | 0.014448 | 0.014448 | 0.0 | 3.29 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 0.11 Other | | 0.04245 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1203187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203187 -410.27188 -410.27188 173.59071 -85.528763 -4.315082 610.61597 -410.27188 0 1203200 -410.2735 -410.2735 -1.01216 126.23013 -65.688864 -63.57775 -410.2735 0 1203300 -410.2738 -410.2738 -4.3604284 -7.6141395 2.5153016 -7.9824473 -410.2738 0 1203400 -410.2738 -410.2738 0.44607603 2.0094877 1.3266365 -1.9978962 -410.2738 0 1203500 -410.2738 -410.2738 -0.045956969 -0.049148872 -0.043484735 -0.045237301 -410.2738 0 1203600 -410.2738 -410.2738 -7.2255146e-05 0.00010897058 -0.00031612034 -9.6156834e-06 -410.2738 0 1203700 -410.2738 -410.2738 3.716951e-08 -2.355388e-08 1.3500854e-07 5.3868062e-11 -410.2738 0 1203726 -410.2738 -410.2738 -5.8134208e-09 -5.3146091e-09 1.2745572e-10 -1.2253109e-08 -410.2738 0 Loop time of 0.419245 on 1 procs for 539 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 = -410.271881378 -410.273798635 -410.273798635 Force two-norm initial, final = 0.558215 1.55939e-11 Force max component initial, final = 0.522475 1.04828e-11 Final line search alpha, max atom move = 1 1.04828e-11 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34369 | 0.34369 | 0.34369 | 0.0 | 81.98 Neigh | 0.019974 | 0.019974 | 0.019974 | 0.0 | 4.76 Comm | 0.013973 | 0.013973 | 0.013973 | 0.0 | 3.33 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.03 Modify | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.11 Other | | 0.04102 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 1203726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203726 -410.20505 -410.20505 209.95921 -173.58808 4.8146493 798.65107 -410.20505 0 1203800 -410.20814 -410.20814 -8.7506208 -26.622638 -16.456267 16.827043 -410.20814 0 1203900 -410.20818 -410.20818 -0.19098367 1.5435569 -0.12136147 -1.9951464 -410.20818 0 1204000 -410.20818 -410.20818 -0.27234396 -2.3371614 0.094269682 1.4258598 -410.20818 0 1204100 -410.20818 -410.20818 0.021418881 -0.20427844 0.31679391 -0.04825882 -410.20818 0 1204200 -410.20818 -410.20818 0.00055915418 4.0874439e-05 0.00059210423 0.0010444839 -410.20818 0 1204300 -410.20818 -410.20818 1.2659233e-06 -7.985908e-07 3.1497928e-06 1.4465678e-06 -410.20818 0 1204398 -410.20818 -410.20818 4.5483649e-08 6.4044788e-08 4.970875e-08 2.2697409e-08 -410.20818 0 Loop time of 0.52237 on 1 procs for 672 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 = -410.205045421 -410.208183342 -410.208183342 Force two-norm initial, final = 0.738219 7.2785e-11 Force max component initial, final = 0.68346 5.48287e-11 Final line search alpha, max atom move = 1 5.48287e-11 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4173 | 0.4173 | 0.4173 | 0.0 | 79.89 Neigh | 0.038512 | 0.038512 | 0.038512 | 0.0 | 7.37 Comm | 0.01762 | 0.01762 | 0.01762 | 0.0 | 3.37 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.03 Modify | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.11 Other | | 0.04822 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1204398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204398 -410.12914 -410.12914 230.29448 -232.81259 15.701096 907.99495 -410.12914 0 1204400 -410.12944 -410.12944 51.243356 129.68913 126.98339 -102.94245 -410.12944 0 1204500 -410.13307 -410.13307 0.78811757 2.2804935 -4.9340121 5.0178713 -410.13307 0 1204600 -410.13308 -410.13308 -0.68556512 -3.3574794 0.48401494 0.81676909 -410.13308 0 1204700 -410.13308 -410.13308 1.0613725 1.0975829 0.6641449 1.4223899 -410.13308 0 1204800 -410.13308 -410.13308 0.018969502 -0.077788104 0.15202754 -0.017330927 -410.13308 0 1204900 -410.13308 -410.13308 0.0010404479 0.0062390114 -0.0015950303 -0.0015226375 -410.13308 0 1205000 -410.13308 -410.13308 3.699128e-05 2.7066158e-05 5.0984537e-05 3.2923146e-05 -410.13308 0 1205100 -410.13308 -410.13308 6.4342972e-07 1.1468629e-06 1.6494325e-07 6.1848299e-07 -410.13308 0 1205178 -410.13308 -410.13308 3.729628e-07 3.74445e-07 2.7273017e-07 4.7171322e-07 -410.13308 0 Loop time of 0.59497 on 1 procs for 780 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 = -410.12913701 -410.133076068 -410.133076068 Force two-norm initial, final = 0.845839 5.67404e-10 Force max component initial, final = 0.777159 4.03655e-10 Final line search alpha, max atom move = 1 4.03655e-10 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.494 | 0.494 | 0.494 | 0.0 | 83.03 Neigh | 0.022019 | 0.022019 | 0.022019 | 0.0 | 3.70 Comm | 0.019758 | 0.019758 | 0.019758 | 0.0 | 3.32 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.03 Modify | 0.00067568 | 0.00067568 | 0.00067568 | 0.0 | 0.11 Other | | 0.05836 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1205178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205178 -410.05039 -410.05039 247.20037 -247.2177 29.383304 959.43551 -410.05039 0 1205200 -410.05425 -410.05425 -16.301639 14.239279 -1.7955342 -61.34866 -410.05425 0 1205300 -410.05463 -410.05463 -1.9691438 -13.283321 2.2548405 5.1210492 -410.05463 0 1205400 -410.05463 -410.05463 1.4091802 0.37260575 3.0583765 0.79655838 -410.05463 0 1205500 -410.05463 -410.05463 0.94645888 2.0182073 0.28266243 0.53850693 -410.05463 0 1205600 -410.05463 -410.05463 0.16516213 -0.020431734 0.39885667 0.11706146 -410.05463 0 1205700 -410.05463 -410.05463 0.034025437 0.03883121 0.085289471 -0.022044371 -410.05463 0 1205800 -410.05463 -410.05463 0.438037 0.26879843 0.30148072 0.74383186 -410.05463 0 1205900 -410.05463 -410.05463 -0.38683642 -0.43790085 -0.37117997 -0.35142844 -410.05463 0 1206000 -410.05463 -410.05463 -2.8009974e-05 -0.0010606501 -0.0010856131 0.0020622332 -410.05463 0 Loop time of 0.623262 on 1 procs for 822 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.050385975 -410.054634704 -410.054634704 Force two-norm initial, final = 0.893173 2.40842e-06 Force max component initial, final = 0.821336 1.76503e-06 Final line search alpha, max atom move = 1 1.76503e-06 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51859 | 0.51859 | 0.51859 | 0.0 | 83.21 Neigh | 0.021842 | 0.021842 | 0.021842 | 0.0 | 3.50 Comm | 0.020162 | 0.020162 | 0.020162 | 0.0 | 3.23 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.03 Modify | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.11 Other | | 0.06181 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1206000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206000 -410.09568 -410.09568 -180.96171 -44.320827 29.659161 -528.22348 -410.09568 0 1206100 -410.09694 -410.09694 -1.0652392 3.3731335 -3.9415354 -2.6273156 -410.09694 0 1206200 -410.09694 -410.09694 0.33917181 -0.63008414 1.6770762 -0.029476596 -410.09694 0 1206300 -410.09694 -410.09694 -0.0010477724 0.0044370349 0.0018375484 -0.0094179004 -410.09694 0 1206400 -410.09694 -410.09694 0.003570029 0.0030548295 0.0041206995 0.0035345579 -410.09694 0 1206500 -410.09694 -410.09694 -8.0020229e-09 -9.0964911e-09 -8.9544413e-09 -5.9551364e-09 -410.09694 0 1206523 -410.09694 -410.09694 -5.5866966e-08 -4.4680231e-08 -1.7808931e-08 -1.0511174e-07 -410.09694 0 Loop time of 0.41286 on 1 procs for 523 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 = -410.095675236 -410.096941962 -410.096941962 Force two-norm initial, final = 0.476109 9.91946e-11 Force max component initial, final = 0.452283 9.00067e-11 Final line search alpha, max atom move = 1 9.00067e-11 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33792 | 0.33792 | 0.33792 | 0.0 | 81.85 Neigh | 0.020084 | 0.020084 | 0.020084 | 0.0 | 4.86 Comm | 0.013813 | 0.013813 | 0.013813 | 0.0 | 3.35 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.11 Other | | 0.04051 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 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 : 1206523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206523 -410.01944 -410.01944 244.81555 -233.33933 54.285373 913.50061 -410.01944 0 1206600 -410.02319 -410.02319 -4.4691223 -3.1540479 -8.9505366 -1.3027825 -410.02319 0 1206700 -410.0232 -410.0232 0.35164358 0.54447081 -0.35041019 0.86087013 -410.0232 0 1206800 -410.02321 -410.02321 0.12524785 0.15420678 0.1640556 0.057481158 -410.02321 0 1206900 -410.02321 -410.02321 0.027935881 0.024510631 0.016150896 0.043146117 -410.02321 0 1207000 -410.02321 -410.02321 0.00063754395 1.2777165e-05 0.00093501831 0.00096483636 -410.02321 0 1207100 -410.02321 -410.02321 3.9421717e-06 4.6616177e-06 3.9374294e-06 3.227468e-06 -410.02321 0 1207200 -410.02321 -410.02321 1.6280676e-07 -2.3577092e-07 5.7108706e-07 1.5310413e-07 -410.02321 0 1207291 -410.02321 -410.02321 -3.0905052e-09 9.2791451e-10 7.044507e-09 -1.7243937e-08 -410.02321 0 Loop time of 0.585468 on 1 procs for 768 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 = -410.019438959 -410.023205276 -410.023205276 Force two-norm initial, final = 0.849751 1.69962e-11 Force max component initial, final = 0.782051 1.476e-11 Final line search alpha, max atom move = 1 1.476e-11 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48839 | 0.48839 | 0.48839 | 0.0 | 83.42 Neigh | 0.01918 | 0.01918 | 0.01918 | 0.0 | 3.28 Comm | 0.019148 | 0.019148 | 0.019148 | 0.0 | 3.27 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.0011394 | 0.0011394 | 0.0011394 | 0.0 | 0.19 Other | | 0.05748 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 1207291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207291 -409.95182 -409.95182 254.45024 -180.96124 58.822939 885.48902 -409.95182 0 1207300 -409.95441 -409.95441 -222.21164 -452.96669 101.71152 -315.37975 -409.95441 0 1207400 -409.95519 -409.95519 -0.61180686 0.76297836 -1.7490957 -0.84930329 -409.95519 0 1207500 -409.9552 -409.9552 -0.020141513 -0.045776214 -0.020014021 0.0053656955 -409.9552 0 1207600 -409.9552 -409.9552 -0.00063342303 0.0025451169 9.3932413e-05 -0.0045393184 -409.9552 0 1207700 -409.9552 -409.9552 1.585708e-05 1.7702074e-05 1.4002665e-05 1.58665e-05 -409.9552 0 1207762 -409.9552 -409.9552 3.2383975e-10 -5.2452592e-09 5.4168635e-10 5.6750921e-09 -409.9552 0 Loop time of 0.373943 on 1 procs for 471 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 = -409.951815258 -409.955200485 -409.955200485 Force two-norm initial, final = 0.813436 1.78618e-11 Force max component initial, final = 0.758224 4.85875e-12 Final line search alpha, max atom move = 1 4.85875e-12 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30538 | 0.30538 | 0.30538 | 0.0 | 81.66 Neigh | 0.019151 | 0.019151 | 0.019151 | 0.0 | 5.12 Comm | 0.012378 | 0.012378 | 0.012378 | 0.0 | 3.31 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.10 Other | | 0.03657 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 1207762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207762 -409.89377 -409.89377 250.46229 -112.70749 56.071213 808.02313 -409.89377 0 1207800 -409.89634 -409.89634 -25.891277 -6.9440112 -48.447646 -22.282173 -409.89634 0 1207900 -409.89649 -409.89649 -2.4686232 -3.4227621 -1.5390939 -2.4440136 -409.89649 0 1208000 -409.89649 -409.89649 -1.4192079 -1.7098102 -2.0204848 -0.52732866 -409.89649 0 1208100 -409.89649 -409.89649 -0.18852232 -0.47416597 -0.012504886 -0.078896116 -409.89649 0 1208200 -409.89649 -409.89649 0.19226847 0.11579278 0.2684687 0.19254393 -409.89649 0 1208300 -409.89649 -409.89649 0.058888257 0.097935303 0.076300347 0.0024291198 -409.89649 0 1208313 -409.89649 -409.89649 -0.017785213 -0.0028143978 -0.033513231 -0.01702801 -409.89649 0 Loop time of 0.44694 on 1 procs for 551 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 = -409.893771676 -409.896494695 -409.896494695 Force two-norm initial, final = 0.733327 6.49688e-05 Force max component initial, final = 0.692042 2.8709e-05 Final line search alpha, max atom move = 1 2.8709e-05 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35953 | 0.35953 | 0.35953 | 0.0 | 80.44 Neigh | 0.029874 | 0.029874 | 0.029874 | 0.0 | 6.68 Comm | 0.0149 | 0.0149 | 0.0149 | 0.0 | 3.33 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.03 Modify | 0.00048757 | 0.00048757 | 0.00048757 | 0.0 | 0.11 Other | | 0.04202 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 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 : 1208313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208313 -409.84703 -409.84703 226.28591 -54.649874 46.907353 686.60025 -409.84703 0 1208400 -409.84894 -409.84894 -1.52628 -2.6651563 1.7337076 -3.6473912 -409.84894 0 1208500 -409.84895 -409.84895 1.3520656 2.7133249 0.33779091 1.0050809 -409.84895 0 1208600 -409.84895 -409.84895 0.12726283 0.27212629 -0.10984301 0.21950521 -409.84895 0 1208700 -409.84895 -409.84895 0.0028862391 -0.0017995103 -0.01419541 0.024653638 -409.84895 0 1208800 -409.84895 -409.84895 -0.019665395 -0.011313019 -0.026700408 -0.020982758 -409.84895 0 1208900 -409.84895 -409.84895 -2.2095818e-05 -1.7623313e-05 -2.9239191e-05 -1.9424951e-05 -409.84895 0 1209000 -409.84895 -409.84895 -3.5941232e-08 2.3605718e-08 1.2717204e-07 -2.5860145e-07 -409.84895 0 1209027 -409.84895 -409.84895 6.69583e-08 1.1691999e-06 -7.8500532e-07 -1.8331966e-07 -409.84895 0 Loop time of 0.558556 on 1 procs for 714 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 = -409.847025447 -409.848946135 -409.848946135 Force two-norm initial, final = 0.618213 1.22607e-09 Force max component initial, final = 0.588176 1.00186e-09 Final line search alpha, max atom move = 1 1.00186e-09 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46552 | 0.46552 | 0.46552 | 0.0 | 83.34 Neigh | 0.01954 | 0.01954 | 0.01954 | 0.0 | 3.50 Comm | 0.018871 | 0.018871 | 0.018871 | 0.0 | 3.38 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.03 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.11 Other | | 0.05386 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 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 : 1209027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209027 -409.81196 -409.81196 179.03942 -30.531622 32.068991 535.5809 -409.81196 0 1209100 -409.81309 -409.81309 0.15820453 1.9961814 -2.3709715 0.84940371 -409.81309 0 1209200 -409.8131 -409.8131 -0.55565441 -0.037394881 -0.87166457 -0.75790376 -409.8131 0 1209300 -409.8131 -409.8131 -0.047131336 -0.096747549 -0.012695292 -0.031951167 -409.8131 0 1209400 -409.8131 -409.8131 -0.057769917 -0.012178352 -0.29721764 0.13608624 -409.8131 0 1209500 -409.8131 -409.8131 -0.00038432435 -0.00067812509 -0.00023253483 -0.00024231315 -409.8131 0 1209600 -409.8131 -409.8131 -1.1246011e-06 -8.9106856e-07 -1.527488e-06 -9.5524679e-07 -409.8131 0 1209700 -409.8131 -409.8131 -6.3174869e-10 4.0726527e-09 2.3627256e-09 -8.3306244e-09 -409.8131 0 1209711 -409.8131 -409.8131 8.0709468e-09 1.0127393e-08 9.7204964e-09 4.3649509e-09 -409.8131 0 Loop time of 0.559766 on 1 procs for 684 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.811960678 -409.813100472 -409.813100472 Force two-norm initial, final = 0.480234 1.51809e-11 Force max component initial, final = 0.458897 8.67907e-12 Final line search alpha, max atom move = 1 8.67907e-12 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46864 | 0.46864 | 0.46864 | 0.0 | 83.72 Neigh | 0.016278 | 0.016278 | 0.016278 | 0.0 | 2.91 Comm | 0.017798 | 0.017798 | 0.017798 | 0.0 | 3.18 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.03 Modify | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 0.12 Other | | 0.05623 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 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 : 1209711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209711 -409.78867 -409.78867 120.40126 -29.103078 17.319564 372.98729 -409.78867 0 1209800 -409.78918 -409.78918 6.1849325 2.9030934 2.9506992 12.701005 -409.78918 0 1209900 -409.78919 -409.78919 1.6250796 -1.1369399 4.0796232 1.9325556 -409.78919 0 1210000 -409.78919 -409.78919 2.2739299 0.30495402 2.0313057 4.4855302 -409.78919 0 1210100 -409.78919 -409.78919 -0.01619879 -0.11073286 0.028791352 0.033345138 -409.78919 0 1210200 -409.78919 -409.78919 0.013682629 -0.027195711 0.027067017 0.041176579 -409.78919 0 1210300 -409.78919 -409.78919 0.00031048001 -0.00062706386 0.00090632722 0.00065217667 -409.78919 0 1210400 -409.78919 -409.78919 3.5049082e-05 5.7638528e-05 0.00015541127 -0.00010790255 -409.78919 0 1210500 -409.78919 -409.78919 -2.6183055e-09 1.7791904e-08 1.367132e-10 -2.5783533e-08 -409.78919 0 Loop time of 0.615216 on 1 procs for 789 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 = -409.788666484 -409.789190486 -409.789190486 Force two-norm initial, final = 0.333284 3.145e-11 Force max component initial, final = 0.319634 2.20945e-11 Final line search alpha, max atom move = 1 2.20945e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51237 | 0.51237 | 0.51237 | 0.0 | 83.28 Neigh | 0.023564 | 0.023564 | 0.023564 | 0.0 | 3.83 Comm | 0.019535 | 0.019535 | 0.019535 | 0.0 | 3.18 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 0.11 Other | | 0.05891 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 1210500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210500 -409.77772 -409.77772 69.926203 -11.050433 8.4763046 212.35274 -409.77772 0 1210600 -409.77786 -409.77786 -1.5529815 -6.4150359 7.9778432 -6.2217519 -409.77786 0 1210700 -409.77786 -409.77786 -0.16608051 -0.51916172 -0.69079677 0.71171697 -409.77786 0 1210800 -409.77786 -409.77786 0.0074404233 -0.055342099 -0.1014351 0.17909847 -409.77786 0 1210900 -409.77786 -409.77786 0.0069743749 0.33837305 -0.12381946 -0.19363047 -409.77786 0 1211000 -409.77786 -409.77786 -0.00014292562 0.00038649586 0.00098870639 -0.0018039791 -409.77786 0 1211100 -409.77786 -409.77786 1.1148773e-06 9.5415007e-06 1.2533484e-05 -1.8730352e-05 -409.77786 0 1211200 -409.77786 -409.77786 3.5664036e-07 2.2006619e-06 3.9498466e-07 -1.5257255e-06 -409.77786 0 1211273 -409.77786 -409.77786 -1.370104e-08 -1.4229554e-08 -2.8385874e-08 1.5123089e-09 -409.77786 0 Loop time of 0.581457 on 1 procs for 773 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.777716405 -409.777864503 -409.777864503 Force two-norm initial, final = 0.187788 5.0556e-11 Force max component initial, final = 0.181997 2.43299e-11 Final line search alpha, max atom move = 1 2.43299e-11 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49363 | 0.49363 | 0.49363 | 0.0 | 84.90 Neigh | 0.011345 | 0.011345 | 0.011345 | 0.0 | 1.95 Comm | 0.018311 | 0.018311 | 0.018311 | 0.0 | 3.15 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.11 Other | | 0.05738 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 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 : 1211273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211273 -409.77963 -409.77963 30.510358 31.833171 4.3488187 55.349084 -409.77963 0 1211300 -409.77965 -409.77965 -0.94822481 -0.52105178 -0.69164165 -1.631981 -409.77965 0 1211400 -409.77965 -409.77965 0.055969559 0.72767339 0.620907 -1.1806717 -409.77965 0 1211500 -409.77965 -409.77965 -0.0025292675 -0.012741147 -0.031090046 0.03624339 -409.77965 0 1211600 -409.77965 -409.77965 -0.02848506 -0.048918446 -0.014664077 -0.021872656 -409.77965 0 1211700 -409.77965 -409.77965 1.0862316e-05 9.7087241e-05 -8.7120717e-05 2.2620425e-05 -409.77965 0 1211800 -409.77965 -409.77965 1.9059031e-06 1.9132648e-06 1.7924883e-06 2.0119561e-06 -409.77965 0 1211900 -409.77965 -409.77965 3.1059834e-08 2.2726259e-08 2.1845e-08 4.8608241e-08 -409.77965 0 1211923 -409.77965 -409.77965 6.085028e-09 3.5930502e-08 -2.3853469e-08 6.1780514e-09 -409.77965 0 Loop time of 0.498519 on 1 procs for 650 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 = -409.779633587 -409.779646852 -409.779646852 Force two-norm initial, final = 0.0564445 3.84548e-11 Force max component initial, final = 0.0474399 3.07965e-11 Final line search alpha, max atom move = 1 3.07965e-11 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42859 | 0.42859 | 0.42859 | 0.0 | 85.97 Neigh | 0.0030999 | 0.0030999 | 0.0030999 | 0.0 | 0.62 Comm | 0.015416 | 0.015416 | 0.015416 | 0.0 | 3.09 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.03 Modify | 0.00057006 | 0.00057006 | 0.00057006 | 0.0 | 0.11 Other | | 0.05072 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1211923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211923 -409.79399 -409.79399 -16.357405 61.146158 -1.2300116 -108.98836 -409.79399 0 1212000 -409.7941 -409.7941 10.539107 5.0192201 14.672427 11.925675 -409.7941 0 1212100 -409.7941 -409.7941 0.82087195 0.65291492 1.9099939 -0.100293 -409.7941 0 1212200 -409.7941 -409.7941 0.17665887 0.054322636 0.65125819 -0.17560422 -409.7941 0 1212300 -409.7941 -409.7941 0.0038975207 -0.055175459 0.0011233561 0.065744665 -409.7941 0 1212400 -409.7941 -409.7941 9.7568236e-05 -0.00013113053 0.00046402735 -4.019211e-05 -409.7941 0 1212500 -409.7941 -409.7941 1.0446837e-06 3.7400569e-06 -1.8489932e-06 1.2429874e-06 -409.7941 0 1212543 -409.7941 -409.7941 -1.790619e-08 6.4219935e-09 -3.0603786e-08 -2.9536778e-08 -409.7941 0 Loop time of 0.489957 on 1 procs for 620 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 = -409.793987862 -409.794102064 -409.794102064 Force two-norm initial, final = 0.117167 2.36353e-10 Force max component initial, final = 0.0934164 6.48405e-11 Final line search alpha, max atom move = 1 6.48405e-11 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4152 | 0.4152 | 0.4152 | 0.0 | 84.74 Neigh | 0.010728 | 0.010728 | 0.010728 | 0.0 | 2.19 Comm | 0.015124 | 0.015124 | 0.015124 | 0.0 | 3.09 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.10 Other | | 0.04828 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 1212543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212543 -409.8197 -409.8197 -82.436678 54.346084 -12.905524 -288.75059 -409.8197 0 1212600 -409.82017 -409.82017 0.21733767 27.209979 -2.9511478 -23.606818 -409.82017 0 1212700 -409.82018 -409.82018 0.21820689 0.36007749 0.077006521 0.21753665 -409.82018 0 1212800 -409.82018 -409.82018 0.77555036 1.1758661 1.4014263 -0.25064133 -409.82018 0 1212900 -409.82018 -409.82018 0.24028074 0.10042354 0.21037925 0.41003943 -409.82018 0 1213000 -409.82018 -409.82018 -0.013882598 -0.011756171 -0.021553442 -0.0083381812 -409.82018 0 1213100 -409.82018 -409.82018 -0.042095757 -0.059223862 -0.029170595 -0.037892815 -409.82018 0 1213200 -409.82018 -409.82018 -0.0061401748 -0.010851051 0.0012272331 -0.0087967063 -409.82018 0 1213300 -409.82018 -409.82018 -0.0005494672 0.011271451 -0.004693533 -0.0082263196 -409.82018 0 1213400 -409.82018 -409.82018 -2.1213326e-06 -8.465468e-06 3.7616207e-06 -1.6601506e-06 -409.82018 0 1213469 -409.82018 -409.82018 -7.2782242e-08 -1.7733865e-07 -4.334887e-08 2.3407923e-09 -409.82018 0 Loop time of 0.735436 on 1 procs for 926 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 = -409.819696838 -409.820179106 -409.820179106 Force two-norm initial, final = 0.268117 2.66141e-10 Force max component initial, final = 0.247489 1.51979e-10 Final line search alpha, max atom move = 1 1.51979e-10 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61743 | 0.61743 | 0.61743 | 0.0 | 83.95 Neigh | 0.020664 | 0.020664 | 0.020664 | 0.0 | 2.81 Comm | 0.023293 | 0.023293 | 0.023293 | 0.0 | 3.17 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00082135 | 0.00082135 | 0.00082135 | 0.0 | 0.11 Other | | 0.07307 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 1213469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213469 -409.85624 -409.85624 -154.56611 41.143675 -28.954314 -475.8877 -409.85624 0 1213500 -409.85732 -409.85732 -1.245284 -6.5836808 -1.9272635 4.7750922 -409.85732 0 1213600 -409.85737 -409.85737 -0.65886653 -0.78904456 -0.15459987 -1.0329551 -409.85737 0 1213700 -409.85737 -409.85737 0.41118982 0.59989795 0.4311319 0.20253962 -409.85737 0 1213800 -409.85737 -409.85737 -0.0062891085 -0.0061392573 -0.0082168378 -0.0045112303 -409.85737 0 1213900 -409.85737 -409.85737 3.560836e-05 6.8515489e-05 7.3284481e-05 -3.497489e-05 -409.85737 0 1214000 -409.85737 -409.85737 6.3660764e-10 -7.8293027e-07 -8.8913449e-07 1.6739746e-06 -409.85737 0 1214007 -409.85737 -409.85737 -8.0433938e-09 2.5296371e-07 -3.077591e-07 3.0665209e-08 -409.85737 0 Loop time of 0.412107 on 1 procs for 538 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 = -409.856240878 -409.857369691 -409.857369691 Force two-norm initial, final = 0.431612 4.18675e-10 Force max component initial, final = 0.407851 2.63719e-10 Final line search alpha, max atom move = 1 2.63719e-10 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34267 | 0.34267 | 0.34267 | 0.0 | 83.15 Neigh | 0.017091 | 0.017091 | 0.017091 | 0.0 | 4.15 Comm | 0.013261 | 0.013261 | 0.013261 | 0.0 | 3.22 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.03 Modify | 0.00043154 | 0.00043154 | 0.00043154 | 0.0 | 0.10 Other | | 0.03854 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 1214007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214007 -409.90391 -409.90391 -211.57707 56.253805 -42.544261 -648.44076 -409.90391 0 1214100 -409.90585 -409.90585 18.506465 17.649754 19.2251 18.644541 -409.90585 0 1214200 -409.90587 -409.90587 0.20544249 -1.0092368 0.74408409 0.88148013 -409.90587 0 1214300 -409.90587 -409.90587 -0.011214107 -0.054622206 -0.10502237 0.12600225 -409.90587 0 1214400 -409.90587 -409.90587 0.00040649699 -0.034911153 0.025348823 0.010781821 -409.90587 0 1214500 -409.90587 -409.90587 2.1468801e-06 2.8677091e-05 2.3545798e-05 -4.5782249e-05 -409.90587 0 1214600 -409.90587 -409.90587 5.4635968e-08 4.0358411e-08 4.5820496e-08 7.7728998e-08 -409.90587 0 1214610 -409.90587 -409.90587 3.5982811e-08 -3.55281e-08 -3.7447587e-08 1.8092412e-07 -409.90587 0 Loop time of 0.496738 on 1 procs for 603 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.903909797 -409.905874694 -409.905874694 Force two-norm initial, final = 0.585153 1.62417e-10 Force max component initial, final = 0.555653 1.55047e-10 Final line search alpha, max atom move = 1 1.55047e-10 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40099 | 0.40099 | 0.40099 | 0.0 | 80.72 Neigh | 0.029604 | 0.029604 | 0.029604 | 0.0 | 5.96 Comm | 0.017961 | 0.017961 | 0.017961 | 0.0 | 3.62 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.11 Other | | 0.0475 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 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 : 1214610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214610 -409.96261 -409.96261 -243.60342 100.76376 -49.213559 -782.36046 -409.96261 0 1214700 -409.96538 -409.96538 -17.151176 15.269824 -35.020024 -31.703328 -409.96538 0 1214800 -409.96541 -409.96541 -4.2830154 -4.9718965 -6.4773017 -1.399848 -409.96541 0 1214900 -409.96541 -409.96541 0.91006298 -0.3420731 1.4935682 1.5786939 -409.96541 0 1215000 -409.96542 -409.96542 -0.055541777 -0.24942592 -0.15973217 0.24253276 -409.96542 0 1215100 -409.96542 -409.96542 -0.0046878586 -0.048432507 0.065867936 -0.031499004 -409.96542 0 1215200 -409.96542 -409.96542 0.0048643371 0.016312587 -0.0087101572 0.0069905813 -409.96542 0 1215300 -409.96542 -409.96542 0.003608555 -0.0023441203 0.016926113 -0.0037563276 -409.96542 0 1215400 -409.96542 -409.96542 -1.3124852e-07 -7.7455472e-07 1.6059504e-07 2.2021413e-07 -409.96542 0 1215500 -409.96542 -409.96542 1.964894e-09 -1.9509417e-08 1.1105203e-08 1.4298896e-08 -409.96542 0 1215600 -409.96542 -409.96542 7.8951693e-09 8.0081037e-09 1.3101042e-08 2.5763621e-09 -409.96542 0 1215604 -409.96542 -409.96542 6.834476e-11 5.1334599e-09 3.2191828e-09 -8.1476084e-09 -409.96542 0 Loop time of 0.768394 on 1 procs for 994 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 = -409.962608804 -409.965415265 -409.965415265 Force two-norm initial, final = 0.707413 9.48854e-12 Force max component initial, final = 0.670275 6.98114e-12 Final line search alpha, max atom move = 1 6.98114e-12 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63871 | 0.63871 | 0.63871 | 0.0 | 83.12 Neigh | 0.030545 | 0.030545 | 0.030545 | 0.0 | 3.98 Comm | 0.024479 | 0.024479 | 0.024479 | 0.0 | 3.19 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.0008471 | 0.0008471 | 0.0008471 | 0.0 | 0.11 Other | | 0.07362 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 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 : 1215604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215604 -410.03071 -410.03071 -254.77038 150.44387 -49.93751 -864.8175 -410.03071 0 1215700 -410.03416 -410.03416 -7.1446083 -16.743758 -7.6180533 2.9279866 -410.03416 0 1215800 -410.03418 -410.03418 0.028447558 -5.0791214 1.8939871 3.270477 -410.03418 0 1215900 -410.03418 -410.03418 2.0583878 0.23807312 2.8144769 3.1226133 -410.03418 0 1216000 -410.03418 -410.03418 -0.012099855 -0.08024741 -0.079125829 0.12307367 -410.03418 0 1216100 -410.03418 -410.03418 -0.001003688 -0.0075754712 -0.00039742278 0.0049618301 -410.03418 0 1216200 -410.03418 -410.03418 5.4832406e-06 1.041716e-05 5.1666641e-06 8.6589805e-07 -410.03418 0 1216235 -410.03418 -410.03418 -1.0608897e-08 1.8652944e-06 3.4456472e-07 -2.2416858e-06 -410.03418 0 Loop time of 0.520364 on 1 procs for 631 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.030712747 -410.034179012 -410.034179012 Force two-norm initial, final = 0.786681 2.60001e-09 Force max component initial, final = 0.74075 1.92039e-09 Final line search alpha, max atom move = 1 1.92039e-09 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41254 | 0.41254 | 0.41254 | 0.0 | 79.28 Neigh | 0.041957 | 0.041957 | 0.041957 | 0.0 | 8.06 Comm | 0.017653 | 0.017653 | 0.017653 | 0.0 | 3.39 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.02 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.11 Other | | 0.04753 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 Neighbor list builds = 96 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1216235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216235 -410.10473 -410.10473 -249.9523 189.47966 -45.231981 -894.10458 -410.10473 0 1216300 -410.10848 -410.10848 7.04859 25.651054 -6.9016357 2.3963518 -410.10848 0 1216400 -410.10853 -410.10853 -2.7182247 2.6198196 -12.532339 1.757845 -410.10853 0 1216500 -410.10853 -410.10853 -0.24075032 1.0696951 -1.4164843 -0.37546171 -410.10853 0 1216600 -410.10853 -410.10853 -0.65529624 -0.64428088 -0.76011374 -0.5614941 -410.10853 0 1216700 -410.10853 -410.10853 -0.0099085826 -0.011377072 -0.011322949 -0.0070257264 -410.10853 0 1216800 -410.10853 -410.10853 -2.8814914e-05 -3.5076027e-05 -2.6124987e-05 -2.5243728e-05 -410.10853 0 1216900 -410.10853 -410.10853 -7.091019e-07 8.7299818e-07 -9.9277317e-07 -2.0075307e-06 -410.10853 0 1217000 -410.10853 -410.10853 -1.2168103e-09 1.8645888e-07 -2.0650586e-07 1.639655e-08 -410.10853 0 1217090 -410.10853 -410.10853 -2.7327544e-09 -3.3085959e-09 -1.2397979e-08 7.5083117e-09 -410.10853 0 Loop time of 0.687279 on 1 procs for 855 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 = -410.104730248 -410.108531635 -410.108531635 Force two-norm initial, final = 0.819185 1.41918e-11 Force max component initial, final = 0.765657 1.06147e-11 Final line search alpha, max atom move = 1 1.06147e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56181 | 0.56181 | 0.56181 | 0.0 | 81.74 Neigh | 0.037714 | 0.037714 | 0.037714 | 0.0 | 5.49 Comm | 0.022436 | 0.022436 | 0.022436 | 0.0 | 3.26 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00079823 | 0.00079823 | 0.00079823 | 0.0 | 0.12 Other | | 0.06437 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 94 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 : 1217090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217090 -410.17959 -410.17959 -233.85707 209.66591 -37.548871 -873.68825 -410.17959 0 1217100 -410.18269 -410.18269 -95.463536 -161.82483 -46.93723 -77.628553 -410.18269 0 1217200 -410.1833 -410.1833 -2.7994762 -1.1260915 -2.4651771 -4.8071599 -410.1833 0 1217300 -410.18331 -410.18331 1.4549575 2.1755269 1.3866675 0.8026781 -410.18331 0 1217400 -410.18331 -410.18331 0.024769359 0.03274792 0.018196426 0.023363732 -410.18331 0 1217408 -410.18331 -410.18331 0.005976496 -0.053889869 -0.021324546 0.093143902 -410.18331 0 Loop time of 0.268426 on 1 procs for 318 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.179586191 -410.183306823 -410.183306823 Force two-norm initial, final = 0.805282 9.56951e-05 Force max component initial, final = 0.748007 7.97623e-05 Final line search alpha, max atom move = 1 7.97623e-05 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20722 | 0.20722 | 0.20722 | 0.0 | 77.20 Neigh | 0.027792 | 0.027792 | 0.027792 | 0.0 | 10.35 Comm | 0.0092804 | 0.0092804 | 0.0092804 | 0.0 | 3.46 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.03 Modify | 0.00032163 | 0.00032163 | 0.00032163 | 0.0 | 0.12 Other | | 0.02373 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 1217408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217408 -410.2491 -410.2491 -210.67691 199.82727 -30.954499 -800.90349 -410.2491 0 1217500 -410.25226 -410.25226 3.0781759 12.371199 -7.8348277 4.6981565 -410.25226 0 1217600 -410.25227 -410.25227 1.3620121 3.6498469 0.30065548 0.13553388 -410.25227 0 1217700 -410.25227 -410.25227 -1.2604461 -3.0588408 -1.8258816 1.1033841 -410.25227 0 1217800 -410.25227 -410.25227 0.0024756181 -0.05018121 0.039117189 0.018490875 -410.25227 0 1217900 -410.25227 -410.25227 9.5969816e-05 -0.00080734538 0.0024378618 -0.001342607 -410.25227 0 1218000 -410.25227 -410.25227 9.0633954e-06 -8.3732792e-06 1.8028835e-05 1.7534631e-05 -410.25227 0 1218100 -410.25227 -410.25227 1.841934e-07 1.4370838e-07 2.4974208e-07 1.5912973e-07 -410.25227 0 1218161 -410.25227 -410.25227 4.576142e-09 6.2731103e-09 2.1905775e-09 5.2647383e-09 -410.25227 0 Loop time of 0.578469 on 1 procs for 753 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 = -410.249101089 -410.252267228 -410.252267228 Force two-norm initial, final = 0.739489 1.04604e-11 Force max component initial, final = 0.685552 5.3673e-12 Final line search alpha, max atom move = 1 5.3673e-12 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47688 | 0.47688 | 0.47688 | 0.0 | 82.44 Neigh | 0.028312 | 0.028312 | 0.028312 | 0.0 | 4.89 Comm | 0.018422 | 0.018422 | 0.018422 | 0.0 | 3.18 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.11 Other | | 0.05412 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 1218161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218161 -410.30648 -410.30648 -178.78273 154.99548 -28.271495 -663.07218 -410.30648 0 1218200 -410.30856 -410.30856 25.548951 11.229983 -19.976999 85.393869 -410.30856 0 1218300 -410.30864 -410.30864 -0.36926912 -1.6455869 1.1550111 -0.61723151 -410.30864 0 1218400 -410.30864 -410.30864 -0.48993916 0.76313846 -2.506337 0.27338106 -410.30864 0 1218500 -410.30864 -410.30864 -0.58622386 -0.42226934 -1.7070753 0.37067302 -410.30864 0 1218600 -410.30864 -410.30864 0.028409294 -0.057833687 0.14637508 -0.0033135137 -410.30864 0 1218700 -410.30864 -410.30864 0.0072199307 0.011445128 0.0045219934 0.0056926711 -410.30864 0 1218800 -410.30864 -410.30864 0.00023030011 -0.00056200049 0.00026436382 0.000988537 -410.30864 0 1218900 -410.30864 -410.30864 3.8883366e-06 3.8708899e-06 3.8067499e-06 3.9873699e-06 -410.30864 0 1219000 -410.30864 -410.30864 -1.0824338e-08 -1.9562276e-08 -5.2252431e-09 -7.6854941e-09 -410.30864 0 1219008 -410.30864 -410.30864 -2.0788648e-09 -5.2466999e-09 2.590285e-09 -3.5801793e-09 -410.30864 0 Loop time of 0.665726 on 1 procs for 847 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 = -410.306477246 -410.308641436 -410.308641436 Force two-norm initial, final = 0.609798 7.63952e-12 Force max component initial, final = 0.567469 4.48857e-12 Final line search alpha, max atom move = 1 4.48857e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55857 | 0.55857 | 0.55857 | 0.0 | 83.90 Neigh | 0.019753 | 0.019753 | 0.019753 | 0.0 | 2.97 Comm | 0.021179 | 0.021179 | 0.021179 | 0.0 | 3.18 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.03 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.11 Other | | 0.06531 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 Neighbor list builds = 53 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 : 1219008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219008 -410.34502 -410.34502 -131.44698 81.390016 -26.810117 -448.92084 -410.34502 0 1219100 -410.34599 -410.34599 -1.1960341 -4.7614385 5.9105978 -4.7372617 -410.34599 0 1219200 -410.346 -410.346 -0.21750009 1.0486796 -0.71196145 -0.98921847 -410.346 0 1219300 -410.346 -410.346 0.46998811 0.3906429 -0.29506721 1.3143886 -410.346 0 1219400 -410.346 -410.346 0.0067935419 0.0087911227 0.0094422405 0.0021472624 -410.346 0 1219500 -410.346 -410.346 7.1514128e-05 8.3221015e-05 6.362987e-05 6.76915e-05 -410.346 0 1219564 -410.346 -410.346 -1.7168457e-06 -2.2715423e-06 -1.281526e-06 -1.5974689e-06 -410.346 0 Loop time of 0.462213 on 1 procs for 556 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 = -410.345019192 -410.346000668 -410.346000668 Force two-norm initial, final = 0.408855 2.7741e-09 Force max component initial, final = 0.384136 1.94325e-09 Final line search alpha, max atom move = 1 1.94325e-09 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37543 | 0.37543 | 0.37543 | 0.0 | 81.22 Neigh | 0.028125 | 0.028125 | 0.028125 | 0.0 | 6.08 Comm | 0.014842 | 0.014842 | 0.014842 | 0.0 | 3.21 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 0.12 Other | | 0.04314 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 1219564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219564 -410.35946 -410.35946 -64.684351 -6.1695393 -19.709033 -168.17448 -410.35946 0 1219600 -410.35961 -410.35961 15.910045 1.7622952 22.698968 23.26887 -410.35961 0 1219700 -410.35962 -410.35962 0.20019698 -1.0166074 0.80366586 0.8135325 -410.35962 0 1219800 -410.35962 -410.35962 0.12046528 0.076191219 0.15790724 0.12729738 -410.35962 0 1219900 -410.35962 -410.35962 0.051041618 0.05856677 0.034704394 0.059853688 -410.35962 0 1220000 -410.35962 -410.35962 -0.0023295746 0.0044098521 -0.0051882539 -0.006210322 -410.35962 0 1220100 -410.35962 -410.35962 1.9629214e-06 -0.00016369648 0.00015774435 1.1840892e-05 -410.35962 0 1220200 -410.35962 -410.35962 -9.8676456e-07 2.7591785e-05 -2.9242412e-05 -1.3096661e-06 -410.35962 0 1220300 -410.35962 -410.35962 -2.1749524e-06 -2.0658342e-06 -2.2157887e-06 -2.2432343e-06 -410.35962 0 1220400 -410.35962 -410.35962 1.5658046e-09 2.9879871e-09 -8.9670513e-09 1.0676478e-08 -410.35962 0 1220433 -410.35962 -410.35962 -1.0291295e-09 6.4161595e-11 -2.8926571e-09 -2.5889297e-10 -410.35962 0 Loop time of 0.682789 on 1 procs for 869 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 = -410.35946427 -410.35961917 -410.35961917 Force two-norm initial, final = 0.152338 4.82188e-12 Force max component initial, final = 0.143889 2.47483e-12 Final line search alpha, max atom move = 1 2.47483e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57847 | 0.57847 | 0.57847 | 0.0 | 84.72 Neigh | 0.013098 | 0.013098 | 0.013098 | 0.0 | 1.92 Comm | 0.021781 | 0.021781 | 0.021781 | 0.0 | 3.19 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.03 Modify | 0.00079966 | 0.00079966 | 0.00079966 | 0.0 | 0.12 Other | | 0.06846 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1220433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220433 -410.34779 -410.34779 13.771087 -94.631656 -4.14431 140.08923 -410.34779 0 1220500 -410.34794 -410.34794 5.2127169 3.9420036 5.0563959 6.6397513 -410.34794 0 1220600 -410.34794 -410.34794 0.95165776 -0.63537234 0.97197124 2.5183744 -410.34794 0 1220700 -410.34794 -410.34794 2.2521076 3.3663148 1.7357574 1.6542506 -410.34794 0 1220800 -410.34794 -410.34794 -0.060453925 -0.0080657511 -1.2549532 1.0816572 -410.34794 0 1220900 -410.34794 -410.34794 0.015937834 0.051590082 -0.43880666 0.43503009 -410.34794 0 1221000 -410.34794 -410.34794 -0.5556469 -0.72711585 -0.36917792 -0.57064694 -410.34794 0 1221100 -410.34794 -410.34794 -0.14456523 0.31294498 -0.28226184 -0.46437884 -410.34794 0 1221200 -410.34794 -410.34794 -0.11842723 -0.058697642 -0.29472912 -0.001854932 -410.34794 0 1221300 -410.34794 -410.34794 5.212563e-05 -0.00041894061 0.0009736466 -0.00039832909 -410.34794 0 1221400 -410.34794 -410.34794 9.3160765e-06 8.7581439e-06 9.8229009e-06 9.3671846e-06 -410.34794 0 1221500 -410.34794 -410.34794 3.3775487e-08 2.0691361e-08 4.8211387e-08 3.2423713e-08 -410.34794 0 1221600 -410.34794 -410.34794 -6.3321338e-10 1.0458731e-08 -1.8899224e-08 6.540853e-09 -410.34794 0 1221602 -410.34794 -410.34794 -1.236097e-08 -1.6887977e-08 -1.1895758e-08 -8.2991748e-09 -410.34794 0 Loop time of 0.88883 on 1 procs for 1169 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 = -410.347786649 -410.347941804 -410.347941804 Force two-norm initial, final = 0.153392 1.94594e-11 Force max component initial, final = 0.119854 1.44499e-11 Final line search alpha, max atom move = 1 1.44499e-11 Iterations, force evaluations = 1169 2338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76802 | 0.76802 | 0.76802 | 0.0 | 86.41 Neigh | 0.0045795 | 0.0045795 | 0.0045795 | 0.0 | 0.52 Comm | 0.027612 | 0.027612 | 0.027612 | 0.0 | 3.11 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.03 Modify | 0.0010002 | 0.0010002 | 0.0010002 | 0.0 | 0.11 Other | | 0.08738 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 1221602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221602 -410.31223 -410.31223 88.039224 -173.90394 17.979668 420.04195 -410.31223 0 1221700 -410.31317 -410.31317 1.32007 4.1757219 -0.2289436 0.013431666 -410.31317 0 1221800 -410.31317 -410.31317 0.51007157 -1.748633 -3.1538671 6.4327148 -410.31317 0 1221900 -410.31317 -410.31317 0.33344116 0.40216051 -0.8298879 1.4280509 -410.31317 0 1222000 -410.31317 -410.31317 0.0036932004 -0.069523612 -0.20113929 0.28174251 -410.31317 0 1222100 -410.31317 -410.31317 0.0082261804 0.010161781 0.0080216507 0.0064951093 -410.31317 0 1222200 -410.31317 -410.31317 -0.00040923419 0.010341906 -0.0052491845 -0.006320424 -410.31317 0 1222300 -410.31317 -410.31317 -0.0011471361 -0.0013517269 -0.0010351061 -0.0010545754 -410.31317 0 1222335 -410.31317 -410.31317 -6.7654062e-06 -7.2914142e-06 -7.0366079e-06 -5.9681965e-06 -410.31317 0 Loop time of 0.566888 on 1 procs for 733 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 = -410.31223237 -410.31317203 -410.31317203 Force two-norm initial, final = 0.409116 4.16964e-08 Force max component initial, final = 0.359372 1.15447e-08 Final line search alpha, max atom move = 1 1.15447e-08 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47724 | 0.47724 | 0.47724 | 0.0 | 84.19 Neigh | 0.017485 | 0.017485 | 0.017485 | 0.0 | 3.08 Comm | 0.017917 | 0.017917 | 0.017917 | 0.0 | 3.16 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.11 Other | | 0.05349 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 1222335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222335 -410.25843 -410.25843 145.43738 -234.42165 43.022862 627.71093 -410.25843 0 1222400 -410.2604 -410.2604 -12.059315 14.981419 -12.812762 -38.346601 -410.2604 0 1222500 -410.26042 -410.26042 -0.93527382 -1.535256 -0.60585368 -0.66471182 -410.26042 0 1222600 -410.26042 -410.26042 -0.9181615 -0.11019841 0.31874782 -2.9630339 -410.26042 0 1222700 -410.26042 -410.26042 0.35215307 0.33826302 0.37058476 0.34761144 -410.26042 0 1222800 -410.26042 -410.26042 0.014799782 0.021569093 0.0080411451 0.014789109 -410.26042 0 1222900 -410.26042 -410.26042 2.194933e-05 5.3955479e-05 3.2051793e-05 -2.0159284e-05 -410.26042 0 1223000 -410.26042 -410.26042 3.6192195e-07 2.1186715e-07 5.5788587e-07 3.1601284e-07 -410.26042 0 1223100 -410.26042 -410.26042 -5.4149236e-08 -3.8247196e-08 -1.3632982e-07 1.2129312e-08 -410.26042 0 1223200 -410.26042 -410.26042 -1.7368274e-08 -1.1287136e-08 -2.4193437e-08 -1.662425e-08 -410.26042 0 1223206 -410.26042 -410.26042 -1.749626e-09 -1.3882768e-08 1.5389975e-08 -6.7560848e-09 -410.26042 0 Loop time of 0.710067 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 = -410.258426418 -410.26041703 -410.26041703 Force two-norm initial, final = 0.604024 1.99334e-11 Force max component initial, final = 0.537084 1.31688e-11 Final line search alpha, max atom move = 1 1.31688e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59421 | 0.59421 | 0.59421 | 0.0 | 83.68 Neigh | 0.022697 | 0.022697 | 0.022697 | 0.0 | 3.20 Comm | 0.022775 | 0.022775 | 0.022775 | 0.0 | 3.21 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.03 Modify | 0.00079656 | 0.00079656 | 0.00079656 | 0.0 | 0.11 Other | | 0.06938 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 1223206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223206 -410.1933 -410.1933 184.22569 -267.55547 65.653918 754.57861 -410.1933 0 1223300 -410.19611 -410.19611 -1.5189586 -1.2852269 -5.5144588 2.2428099 -410.19611 0 1223400 -410.19611 -410.19611 0.51677896 1.4935927 -0.13952324 0.19626746 -410.19611 0 1223500 -410.19611 -410.19611 1.1152996 2.2515273 0.71752276 0.3768486 -410.19611 0 1223600 -410.19611 -410.19611 0.02918356 -0.0021643116 -0.030824229 0.12053922 -410.19611 0 1223700 -410.19611 -410.19611 0.016079093 0.05385921 -0.004420014 -0.0012019175 -410.19611 0 1223797 -410.19611 -410.19611 -0.00022815996 -0.0012569698 -0.0024415154 0.0030140053 -410.19611 0 Loop time of 0.486712 on 1 procs for 591 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 = -410.193304003 -410.196111485 -410.196111485 Force two-norm initial, final = 0.723303 4.7983e-06 Force max component initial, final = 0.645708 2.57863e-06 Final line search alpha, max atom move = 1 2.57863e-06 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39798 | 0.39798 | 0.39798 | 0.0 | 81.77 Neigh | 0.024756 | 0.024756 | 0.024756 | 0.0 | 5.09 Comm | 0.015855 | 0.015855 | 0.015855 | 0.0 | 3.26 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.02 Modify | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.11 Other | | 0.04752 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1223797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223797 -410.12362 -410.12362 211.17359 -266.89097 81.205265 819.20648 -410.12362 0 1223800 -410.12438 -410.12438 318.06469 353.51311 -399.3741 1000.0551 -410.12438 0 1223900 -410.12681 -410.12681 -0.36184115 0.045927979 -0.93973222 -0.19171922 -410.12681 0 1224000 -410.12682 -410.12682 0.25559069 1.3938597 -2.6809267 2.0538391 -410.12682 0 1224100 -410.12682 -410.12682 0.20183 0.21983697 -0.16180802 0.54746105 -410.12682 0 1224200 -410.12682 -410.12682 0.00073482421 -0.013536022 0.0038406699 0.011899825 -410.12682 0 1224300 -410.12682 -410.12682 6.2015731e-05 0.0010025739 -0.00075914273 -5.738402e-05 -410.12682 0 1224400 -410.12682 -410.12682 -3.3910857e-06 -3.0662105e-06 -3.0429108e-06 -4.0641357e-06 -410.12682 0 1224480 -410.12682 -410.12682 6.343368e-08 4.7875896e-08 4.3894786e-08 9.8530357e-08 -410.12682 0 Loop time of 0.555122 on 1 procs for 683 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.123617088 -410.1268182 -410.1268182 Force two-norm initial, final = 0.779122 1.27358e-10 Force max component initial, final = 0.701111 8.43105e-11 Final line search alpha, max atom move = 1 8.43105e-11 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46073 | 0.46073 | 0.46073 | 0.0 | 83.00 Neigh | 0.022169 | 0.022169 | 0.022169 | 0.0 | 3.99 Comm | 0.017724 | 0.017724 | 0.017724 | 0.0 | 3.19 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 0.12 Other | | 0.05374 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 1224480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224480 -410.05537 -410.05537 229.49758 -233.62988 87.517312 834.60529 -410.05537 0 1224500 -410.05829 -410.05829 -33.637491 16.069668 -101.54151 -15.440627 -410.05829 0 1224600 -410.05854 -410.05854 -0.6831945 -0.47340994 -1.5788918 0.0027182249 -410.05854 0 1224700 -410.05854 -410.05854 0.047199065 0.50271021 -0.24296499 -0.11814803 -410.05854 0 1224800 -410.05854 -410.05854 0.018528452 0.0069877941 -0.20323863 0.25183619 -410.05854 0 1224900 -410.05854 -410.05854 0.0083698032 -0.007901516 0.027846787 0.0051641389 -410.05854 0 1225000 -410.05854 -410.05854 -1.7208653e-05 -0.00013618199 0.00011294264 -2.8386606e-05 -410.05854 0 1225100 -410.05854 -410.05854 6.279059e-07 1.8849419e-06 -2.6789115e-07 2.6666698e-07 -410.05854 0 1225148 -410.05854 -410.05854 6.9760485e-09 1.588881e-08 -3.2526546e-08 3.7565881e-08 -410.05854 0 Loop time of 0.536054 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 = -410.055371288 -410.05854483 -410.05854483 Force two-norm initial, final = 0.783246 4.51991e-11 Force max component initial, final = 0.714409 3.21506e-11 Final line search alpha, max atom move = 1 3.21506e-11 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44122 | 0.44122 | 0.44122 | 0.0 | 82.31 Neigh | 0.024259 | 0.024259 | 0.024259 | 0.0 | 4.53 Comm | 0.018492 | 0.018492 | 0.018492 | 0.0 | 3.45 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.03 Modify | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.11 Other | | 0.05132 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 1225148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225148 -409.99339 -409.99339 239.19885 -170.12904 85.882612 801.84298 -409.99339 0 1225200 -409.99613 -409.99613 7.25211 7.1283976 7.9990171 6.6289154 -409.99613 0 1225300 -409.99619 -409.99619 0.40365068 -2.5910813 1.5922331 2.2098003 -409.99619 0 1225400 -409.99619 -409.99619 0.078212377 0.42379244 0.050778146 -0.23993346 -409.99619 0 1225500 -409.99619 -409.99619 0.072623799 0.65184167 -0.32914962 -0.10482065 -409.99619 0 1225600 -409.99619 -409.99619 -0.017540315 -0.020593073 -0.090079483 0.058051611 -409.99619 0 1225688 -409.99619 -409.99619 -0.0005698878 0.0011052201 -0.0014868286 -0.0013280549 -409.99619 0 Loop time of 0.42163 on 1 procs for 540 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 = -409.993390531 -409.996188462 -409.996188462 Force two-norm initial, final = 0.739965 1.97007e-06 Force max component initial, final = 0.686494 1.27316e-06 Final line search alpha, max atom move = 1 1.27316e-06 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34819 | 0.34819 | 0.34819 | 0.0 | 82.58 Neigh | 0.01791 | 0.01791 | 0.01791 | 0.0 | 4.25 Comm | 0.014022 | 0.014022 | 0.014022 | 0.0 | 3.33 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.13 Other | | 0.04089 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 1225688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225688 -409.94095 -409.94095 236.57811 -90.635043 78.765465 721.6039 -409.94095 0 1225700 -409.94276 -409.94276 -8.168535 38.019159 -34.270122 -28.254643 -409.94276 0 1225800 -409.94313 -409.94313 4.9083833 7.5389207 8.4708473 -1.2846181 -409.94313 0 1225900 -409.94313 -409.94313 1.120717 0.80525673 4.7043094 -2.147415 -409.94313 0 1226000 -409.94314 -409.94314 0.30624746 1.0564404 -0.34018128 0.20248322 -409.94314 0 1226100 -409.94314 -409.94314 0.030598559 -0.033597192 -0.017162692 0.14255556 -409.94314 0 1226176 -409.94314 -409.94314 -0.0091795102 0.011721642 0.00062339545 -0.039883568 -409.94314 0 Loop time of 0.395132 on 1 procs for 488 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.940947589 -409.943135226 -409.943135226 Force two-norm initial, final = 0.655954 3.60327e-05 Force max component initial, final = 0.617921 3.41501e-05 Final line search alpha, max atom move = 1 3.41501e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32382 | 0.32382 | 0.32382 | 0.0 | 81.95 Neigh | 0.019993 | 0.019993 | 0.019993 | 0.0 | 5.06 Comm | 0.013172 | 0.013172 | 0.013172 | 0.0 | 3.33 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.02 Modify | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.12 Other | | 0.0376 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 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 : 1226176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226176 -409.89973 -409.89973 210.89381 -31.732488 64.749583 599.66435 -409.89973 0 1226200 -409.9011 -409.9011 -51.522059 44.994069 -87.498033 -112.06221 -409.9011 0 1226300 -409.9012 -409.9012 -3.6458064 -2.1292319 -3.2831627 -5.5250246 -409.9012 0 1226400 -409.9012 -409.9012 -9.4477896 -8.4713973 -11.08799 -8.783981 -409.9012 0 1226500 -409.9012 -409.9012 -0.35000177 -0.51395458 -0.28846229 -0.24758844 -409.9012 0 1226600 -409.9012 -409.9012 0.0017813689 -0.0022821999 0.0064814226 0.0011448839 -409.9012 0 1226700 -409.9012 -409.9012 -8.8101363e-06 -7.7355387e-06 -8.9582734e-06 -9.7365967e-06 -409.9012 0 1226734 -409.9012 -409.9012 2.263219e-07 3.1920846e-06 -2.0903069e-06 -4.2281204e-07 -409.9012 0 Loop time of 0.443542 on 1 procs for 558 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 = -409.89973226 -409.901202693 -409.901202693 Force two-norm initial, final = 0.54068 3.58029e-09 Force max component initial, final = 0.513606 2.7346e-09 Final line search alpha, max atom move = 1 2.7346e-09 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36431 | 0.36431 | 0.36431 | 0.0 | 82.14 Neigh | 0.021703 | 0.021703 | 0.021703 | 0.0 | 4.89 Comm | 0.014481 | 0.014481 | 0.014481 | 0.0 | 3.26 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.03 Modify | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 0.12 Other | | 0.04242 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15637 ave 15637 max 15637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15637 Ave neighs/atom = 134.802 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 : 1226734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226734 -409.87029 -409.87029 159.52306 -16.404131 44.575758 450.39755 -409.87029 0 1226800 -409.87107 -409.87107 29.202103 10.54956 49.812725 27.244025 -409.87107 0 1226900 -409.87109 -409.87109 0.054242419 0.56644389 -0.33787474 -0.065841895 -409.87109 0 1227000 -409.87109 -409.87109 0.0008904537 0.024121031 0.012163804 -0.033613474 -409.87109 0 1227100 -409.87109 -409.87109 -5.1119246e-07 5.926372e-05 -6.1523073e-05 7.2577578e-07 -409.87109 0 1227103 -409.87109 -409.87109 0.00016982144 -1.6156889e-05 -4.1653377e-06 0.00052978655 -409.87109 0 Loop time of 0.280663 on 1 procs for 369 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 = -409.870292137 -409.871088576 -409.871088576 Force two-norm initial, final = 0.404146 4.9669e-07 Force max component initial, final = 0.38583 4.53821e-07 Final line search alpha, max atom move = 1 4.53821e-07 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23176 | 0.23176 | 0.23176 | 0.0 | 82.57 Neigh | 0.013664 | 0.013664 | 0.013664 | 0.0 | 4.87 Comm | 0.009011 | 0.009011 | 0.009011 | 0.0 | 3.21 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.03 Modify | 0.00030637 | 0.00030637 | 0.00030637 | 0.0 | 0.11 Other | | 0.02585 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15637 ave 15637 max 15637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15637 Ave neighs/atom = 134.802 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 : 1227103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227103 -409.8529 -409.8529 100.84176 -15.347465 25.019386 292.85335 -409.8529 0 1227200 -409.85321 -409.85321 6.4714545 7.2920155 4.2968559 7.825492 -409.85321 0 1227300 -409.85321 -409.85321 0.88105589 1.2186127 0.54363931 0.88091571 -409.85321 0 1227400 -409.85321 -409.85321 0.28247865 0.47232446 0.30933559 0.065775901 -409.85321 0 1227500 -409.85321 -409.85321 0.021763448 0.076408826 -0.041054953 0.02993647 -409.85321 0 1227600 -409.85321 -409.85321 2.4786425e-06 -6.9937531e-06 -4.4178071e-06 1.8847488e-05 -409.85321 0 1227700 -409.85321 -409.85321 1.9720639e-08 -5.3617494e-08 9.9376149e-08 1.3403262e-08 -409.85321 0 1227708 -409.85321 -409.85321 4.9489242e-08 -4.7027815e-08 -2.4857393e-08 2.2035293e-07 -409.85321 0 Loop time of 0.477921 on 1 procs for 605 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 = -409.852901256 -409.853207034 -409.853207034 Force two-norm initial, final = 0.260933 2.04809e-10 Force max component initial, final = 0.250906 1.88784e-10 Final line search alpha, max atom move = 1 1.88784e-10 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39918 | 0.39918 | 0.39918 | 0.0 | 83.53 Neigh | 0.015366 | 0.015366 | 0.015366 | 0.0 | 3.22 Comm | 0.014957 | 0.014957 | 0.014957 | 0.0 | 3.13 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.11 Other | | 0.04775 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15637 ave 15637 max 15637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15637 Ave neighs/atom = 134.802 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 : 1227708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227708 -409.84797 -409.84797 53.854725 11.712787 10.486581 139.36481 -409.84797 0 1227800 -409.84802 -409.84802 0.11512459 -0.066406308 0.26143335 0.15034673 -409.84802 0 1227900 -409.84802 -409.84802 0.080078293 0.22722268 -0.34308106 0.35609327 -409.84802 0 1228000 -409.84802 -409.84802 0.034942117 0.11360125 -0.12044589 0.11167099 -409.84802 0 1228100 -409.84802 -409.84802 -0.00020616822 -0.017045583 0.047900709 -0.031473631 -409.84802 0 1228200 -409.84802 -409.84802 -2.0498063e-05 -4.0826618e-05 4.3470552e-05 -6.4138124e-05 -409.84802 0 1228253 -409.84802 -409.84802 -1.5869434e-06 1.0124649e-05 -6.3718936e-06 -8.5135851e-06 -409.84802 0 Loop time of 0.426233 on 1 procs for 545 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 = -409.847969671 -409.848023591 -409.848023591 Force two-norm initial, final = 0.122652 3.97371e-08 Force max component initial, final = 0.119413 8.67557e-09 Final line search alpha, max atom move = 1 8.67557e-09 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36355 | 0.36355 | 0.36355 | 0.0 | 85.29 Neigh | 0.0063181 | 0.0063181 | 0.0063181 | 0.0 | 1.48 Comm | 0.01316 | 0.01316 | 0.01316 | 0.0 | 3.09 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 0.11 Other | | 0.04265 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 1228253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228253 -409.85552 -409.85552 10.11144 47.894817 -2.1825794 -15.377917 -409.85552 0 1228300 -409.85555 -409.85555 0.89084479 0.96341084 0.85483342 0.8542901 -409.85555 0 1228400 -409.85555 -409.85555 0.0019685062 0.18195258 0.0016394863 -0.17768654 -409.85555 0 1228500 -409.85555 -409.85555 0.0015613998 -0.00026887416 -0.0025631801 0.0075162537 -409.85555 0 1228594 -409.85555 -409.85555 0.0020486396 -0.0027098322 0.0047448947 0.0041108563 -409.85555 0 Loop time of 0.283512 on 1 procs for 341 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 = -409.855521925 -409.855553849 -409.855553849 Force two-norm initial, final = 0.0509128 6.52035e-06 Force max component initial, final = 0.0410399 4.06585e-06 Final line search alpha, max atom move = 1 4.06585e-06 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23926 | 0.23926 | 0.23926 | 0.0 | 84.39 Neigh | 0.004889 | 0.004889 | 0.004889 | 0.0 | 1.72 Comm | 0.0091243 | 0.0091243 | 0.0091243 | 0.0 | 3.22 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.11 Other | | 0.02987 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 1228594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228594 -409.87489 -409.87489 -50.274463 51.344239 -18.144039 -184.02359 -409.87489 0 1228600 -409.87509 -409.87509 10.911569 13.674136 1.9571408 17.103429 -409.87509 0 1228700 -409.87514 -409.87514 -1.3089211 -0.028456258 -2.6815116 -1.2167954 -409.87514 0 1228800 -409.87515 -409.87515 -1.0856684 -1.8081504 -0.42683704 -1.0220177 -409.87515 0 1228900 -409.87515 -409.87515 -1.1986514 -0.62772816 -1.0104133 -1.9578128 -409.87515 0 1229000 -409.87515 -409.87515 0.00080680117 -0.0061955129 0.013400401 -0.0047844843 -409.87515 0 1229100 -409.87515 -409.87515 5.2276789e-05 6.3504021e-05 2.3239887e-05 7.0086458e-05 -409.87515 0 1229200 -409.87515 -409.87515 1.3465076e-05 1.7359202e-05 8.7291227e-06 1.4306902e-05 -409.87515 0 1229245 -409.87515 -409.87515 -5.5727729e-07 9.0511156e-07 5.8077752e-06 -8.3847186e-06 -409.87515 0 Loop time of 0.499214 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 = -409.87489046 -409.875145819 -409.875145819 Force two-norm initial, final = 0.178471 9.06855e-09 Force max component initial, final = 0.157686 7.18484e-09 Final line search alpha, max atom move = 1 7.18484e-09 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4255 | 0.4255 | 0.4255 | 0.0 | 85.23 Neigh | 0.0075634 | 0.0075634 | 0.0075634 | 0.0 | 1.52 Comm | 0.015747 | 0.015747 | 0.015747 | 0.0 | 3.15 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.03 Modify | 0.0005765 | 0.0005765 | 0.0005765 | 0.0 | 0.12 Other | | 0.04968 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 1229245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229245 -409.90543 -409.90543 -122.68025 33.360161 -38.124404 -363.2765 -409.90543 0 1229300 -409.90616 -409.90616 9.0490932 9.8622617 12.294117 4.990901 -409.90616 0 1229400 -409.90617 -409.90617 6.7197547 5.4537218 6.8165112 7.8890311 -409.90617 0 1229500 -409.90618 -409.90618 -0.21749173 0.25465874 -0.52145801 -0.38567594 -409.90618 0 1229600 -409.90618 -409.90618 0.017390377 0.020480336 0.013610339 0.018080456 -409.90618 0 1229700 -409.90618 -409.90618 -0.00047800489 -0.017555986 0.0074306377 0.0086913333 -409.90618 0 1229800 -409.90618 -409.90618 5.3751466e-06 1.2526312e-05 0.00014463714 -0.00014103802 -409.90618 0 1229900 -409.90618 -409.90618 -3.5950558e-07 -5.0781339e-06 2.7211117e-06 1.2785055e-06 -409.90618 0 1230000 -409.90618 -409.90618 3.0142407e-07 4.6776365e-07 1.3876443e-07 2.9774414e-07 -409.90618 0 1230038 -409.90618 -409.90618 1.9567402e-09 2.4652926e-09 2.9227954e-09 4.8213263e-10 -409.90618 0 Loop time of 0.607036 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 = -409.905428286 -409.906176578 -409.906176578 Force two-norm initial, final = 0.333915 8.42891e-12 Force max component initial, final = 0.311267 2.50405e-12 Final line search alpha, max atom move = 1 2.50405e-12 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50801 | 0.50801 | 0.50801 | 0.0 | 83.69 Neigh | 0.019599 | 0.019599 | 0.019599 | 0.0 | 3.23 Comm | 0.019618 | 0.019618 | 0.019618 | 0.0 | 3.23 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00066853 | 0.00066853 | 0.00066853 | 0.0 | 0.11 Other | | 0.059 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 1230038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230038 -409.947 -409.947 -181.19961 43.347291 -55.46893 -531.47719 -409.947 0 1230100 -409.94841 -409.94841 3.8161301 24.694471 16.293589 -29.53967 -409.94841 0 1230200 -409.94844 -409.94844 3.4556782 4.012273 4.267919 2.0868424 -409.94844 0 1230300 -409.94844 -409.94844 1.7368492 2.2668615 1.8001634 1.1435227 -409.94844 0 1230400 -409.94844 -409.94844 0.85158667 0.61816405 1.2053981 0.73119791 -409.94844 0 1230500 -409.94844 -409.94844 0.013361532 0.065529662 -0.016219681 -0.0092253854 -409.94844 0 1230600 -409.94844 -409.94844 0.0010686204 0.0011683946 0.0008807649 0.0011567018 -409.94844 0 1230695 -409.94844 -409.94844 -1.1507242e-05 3.0438264e-05 -3.4881451e-05 -3.0078539e-05 -409.94844 0 Loop time of 0.529387 on 1 procs for 657 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 = -409.947003087 -409.94844399 -409.94844399 Force two-norm initial, final = 0.483766 1.20228e-07 Force max component initial, final = 0.455334 2.98789e-08 Final line search alpha, max atom move = 1 2.98789e-08 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4167 | 0.4167 | 0.4167 | 0.0 | 78.71 Neigh | 0.045454 | 0.045454 | 0.045454 | 0.0 | 8.59 Comm | 0.01846 | 0.01846 | 0.01846 | 0.0 | 3.49 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.11 Other | | 0.0481 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 Neighbor list builds = 114 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1230695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230695 -409.99928 -409.99928 -213.1288 92.724029 -65.392288 -666.71814 -409.99928 0 1230700 -410.00079 -410.00079 -119.42529 -228.36802 202.41589 -332.32373 -410.00079 0 1230800 -410.00145 -410.00145 -4.2336561 -1.8107462 -7.819928 -3.070294 -410.00145 0 1230900 -410.00145 -410.00145 -2.8807076 -1.1429212 -5.6950458 -1.8041559 -410.00145 0 1231000 -410.00145 -410.00145 -0.82631425 -0.54766304 -1.1137748 -0.81750497 -410.00145 0 1231100 -410.00145 -410.00145 0.33841982 0.48509288 0.38290954 0.14725703 -410.00145 0 1231200 -410.00145 -410.00145 0.0093581246 0.026799299 0.0013596846 -8.4609501e-05 -410.00145 0 1231300 -410.00145 -410.00145 0.00017896249 -0.00059701008 -0.0001008851 0.0012347826 -410.00145 0 1231400 -410.00145 -410.00145 9.1723869e-08 3.9329817e-08 -2.622595e-07 4.9810129e-07 -410.00145 0 1231500 -410.00145 -410.00145 -5.0734113e-08 -1.0265975e-07 -4.5249367e-10 -4.9090094e-08 -410.00145 0 1231562 -410.00145 -410.00145 -4.1806133e-09 -1.8258721e-08 1.7105489e-08 -1.1388608e-08 -410.00145 0 Loop time of 0.670465 on 1 procs for 867 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 = -409.999280392 -410.001454939 -410.001454939 Force two-norm initial, final = 0.607657 2.68218e-11 Force max component initial, final = 0.571102 1.56356e-11 Final line search alpha, max atom move = 1 1.56356e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54907 | 0.54907 | 0.54907 | 0.0 | 81.89 Neigh | 0.034583 | 0.034583 | 0.034583 | 0.0 | 5.16 Comm | 0.022278 | 0.022278 | 0.022278 | 0.0 | 3.32 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.03 Modify | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.11 Other | | 0.06361 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 Neighbor list builds = 90 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1231562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231562 -410.06069 -410.06069 -224.88474 152.11634 -69.71365 -757.05691 -410.06069 0 1231600 -410.06335 -410.06335 63.99452 7.0782867 115.78403 69.12124 -410.06335 0 1231700 -410.06348 -410.06348 0.15430803 0.37557971 -0.28169135 0.36903574 -410.06348 0 1231800 -410.06348 -410.06348 0.78591206 -0.3189043 1.6911374 0.98550305 -410.06348 0 1231900 -410.06348 -410.06348 0.36282392 0.20602782 0.17124906 0.71119488 -410.06348 0 1232000 -410.06348 -410.06348 0.0055466435 0.085122588 -0.028519512 -0.039963145 -410.06348 0 1232100 -410.06348 -410.06348 0.0030735772 0.013320367 0.0012652649 -0.0053649006 -410.06348 0 1232200 -410.06348 -410.06348 0.0001798722 0.00014207139 0.0001746889 0.00022285631 -410.06348 0 1232300 -410.06348 -410.06348 -8.9031656e-06 -3.2005537e-05 -7.9615964e-06 1.3257636e-05 -410.06348 0 1232361 -410.06348 -410.06348 -2.6540343e-09 1.0777594e-08 -1.2297538e-08 -6.4421589e-09 -410.06348 0 Loop time of 0.609434 on 1 procs for 799 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 = -410.060694151 -410.063481412 -410.063481412 Force two-norm initial, final = 0.69529 4.0732e-11 Force max component initial, final = 0.648357 1.05298e-11 Final line search alpha, max atom move = 1 1.05298e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50715 | 0.50715 | 0.50715 | 0.0 | 83.22 Neigh | 0.022225 | 0.022225 | 0.022225 | 0.0 | 3.65 Comm | 0.019835 | 0.019835 | 0.019835 | 0.0 | 3.25 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00068021 | 0.00068021 | 0.00068021 | 0.0 | 0.11 Other | | 0.0594 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 1232361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232361 -410.12804 -410.12804 -225.55792 194.79084 -71.19044 -800.27415 -410.12804 0 1232400 -410.13102 -410.13102 1.9122406 -12.195799 22.67618 -4.7436586 -410.13102 0 1232500 -410.13119 -410.13119 4.1113132 2.5420721 5.9722284 3.8196389 -410.13119 0 1232600 -410.13119 -410.13119 -0.06926339 -0.082682922 -0.019073444 -0.1060338 -410.13119 0 1232700 -410.13119 -410.13119 -0.0035506244 -0.0032291228 -0.0066530183 -0.0007697322 -410.13119 0 1232800 -410.13119 -410.13119 1.8698177e-08 -3.2974697e-06 -2.2494253e-06 5.6029895e-06 -410.13119 0 1232891 -410.13119 -410.13119 1.7874037e-08 7.9862316e-08 3.8386692e-08 -6.4626897e-08 -410.13119 0 Loop time of 0.44538 on 1 procs for 530 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.128039434 -410.131188718 -410.131188718 Force two-norm initial, final = 0.74085 9.44556e-11 Force max component initial, final = 0.685227 6.83537e-11 Final line search alpha, max atom move = 1 6.83537e-11 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34204 | 0.34204 | 0.34204 | 0.0 | 76.80 Neigh | 0.046261 | 0.046261 | 0.046261 | 0.0 | 10.39 Comm | 0.016406 | 0.016406 | 0.016406 | 0.0 | 3.68 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.10 Other | | 0.04014 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 101 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1232891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232891 -410.19657 -410.19657 -214.65211 219.25501 -68.336334 -794.87501 -410.19657 0 1232900 -410.19915 -410.19915 213.38247 211.23197 418.66457 10.250879 -410.19915 0 1233000 -410.1997 -410.1997 -35.3069 -41.114337 -46.950833 -17.855531 -410.1997 0 1233100 -410.19971 -410.19971 0.81054494 0.38258769 1.9411541 0.107893 -410.19971 0 1233200 -410.19971 -410.19971 0.21773415 0.065373848 0.015311331 0.57251727 -410.19971 0 1233300 -410.19971 -410.19971 -0.10247616 -0.049623998 -0.18767124 -0.070133234 -410.19971 0 1233400 -410.19971 -410.19971 -0.0098401906 -0.037799106 0.027288519 -0.019009985 -410.19971 0 1233434 -410.19971 -410.19971 -0.0013422995 -0.0031676768 0.00013140668 -0.00099062848 -410.19971 0 Loop time of 0.432587 on 1 procs for 543 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 = -410.196569304 -410.199708122 -410.199708122 Force two-norm initial, final = 0.74086 6.82322e-06 Force max component initial, final = 0.680467 2.71059e-06 Final line search alpha, max atom move = 1 2.71059e-06 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34554 | 0.34554 | 0.34554 | 0.0 | 79.88 Neigh | 0.030284 | 0.030284 | 0.030284 | 0.0 | 7.00 Comm | 0.014638 | 0.014638 | 0.014638 | 0.0 | 3.38 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.03 Modify | 0.00048637 | 0.00048637 | 0.00048637 | 0.0 | 0.11 Other | | 0.04152 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 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 : 1233434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233434 -410.26023 -410.26023 -190.17802 223.25513 -60.652921 -733.13627 -410.26023 0 1233500 -410.26284 -410.26284 -0.32019854 -6.4546964 6.7398644 -1.2457637 -410.26284 0 1233600 -410.26289 -410.26289 0.28032027 -1.2561364 2.3652188 -0.26812155 -410.26289 0 1233700 -410.26289 -410.26289 -0.84118339 -0.40377312 -0.66248249 -1.4572946 -410.26289 0 1233800 -410.26289 -410.26289 -0.12451413 -0.14606365 -0.11180151 -0.11567722 -410.26289 0 1233900 -410.26289 -410.26289 -0.026035708 -0.023965068 -0.036514801 -0.017627254 -410.26289 0 1234000 -410.26289 -410.26289 -7.3308877e-06 2.037819e-05 -0.00010994941 6.7578555e-05 -410.26289 0 1234100 -410.26289 -410.26289 -3.9034564e-07 2.940044e-07 -4.9844142e-07 -9.6659991e-07 -410.26289 0 1234162 -410.26289 -410.26289 -7.7279227e-09 -4.4417224e-08 6.0244385e-09 1.5209018e-08 -410.26289 0 Loop time of 0.572176 on 1 procs for 728 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 = -410.260226699 -410.26289239 -410.26289239 Force two-norm initial, final = 0.687275 4.58574e-11 Force max component initial, final = 0.627496 3.80012e-11 Final line search alpha, max atom move = 1 3.80012e-11 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46596 | 0.46596 | 0.46596 | 0.0 | 81.44 Neigh | 0.030296 | 0.030296 | 0.030296 | 0.0 | 5.29 Comm | 0.018875 | 0.018875 | 0.018875 | 0.0 | 3.30 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00066829 | 0.00066829 | 0.00066829 | 0.0 | 0.12 Other | | 0.05625 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 1234162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234162 -410.31202 -410.31202 -149.33106 201.31446 -49.504069 -599.80359 -410.31202 0 1234200 -410.31369 -410.31369 20.147255 16.050439 31.46972 12.921604 -410.31369 0 1234300 -410.31377 -410.31377 2.0339839 2.1568329 1.9086425 2.0364764 -410.31377 0 1234400 -410.31377 -410.31377 0.055643918 0.24162449 0.42103147 -0.49572421 -410.31377 0 1234500 -410.31377 -410.31377 0.17094236 0.039138728 0.43756103 0.036127334 -410.31377 0 1234600 -410.31377 -410.31377 0.0045545363 0.069038452 0.018081952 -0.073456795 -410.31377 0 1234700 -410.31377 -410.31377 2.0335535e-05 2.0308604e-05 -5.7574921e-05 9.827292e-05 -410.31377 0 1234795 -410.31377 -410.31377 -1.9475193e-06 -2.3137916e-06 -2.4461639e-06 -1.0826025e-06 -410.31377 0 Loop time of 0.501266 on 1 procs for 633 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.312017596 -410.313774847 -410.313774847 Force two-norm initial, final = 0.565991 3.99932e-09 Force max component initial, final = 0.513292 2.09318e-09 Final line search alpha, max atom move = 1 2.09318e-09 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40942 | 0.40942 | 0.40942 | 0.0 | 81.68 Neigh | 0.026429 | 0.026429 | 0.026429 | 0.0 | 5.27 Comm | 0.01627 | 0.01627 | 0.01627 | 0.0 | 3.25 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.12 Other | | 0.04846 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3726 ave 3726 max 3726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 1234795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234795 -410.34492 -410.34492 -91.368732 149.97561 -37.733405 -386.3484 -410.34492 0 1234800 -410.34539 -410.34539 6.8160487 103.35733 127.92924 -210.83843 -410.34539 0 1234900 -410.34563 -410.34563 4.5809701 8.0385028 -0.20701286 5.9114203 -410.34563 0 1235000 -410.34563 -410.34563 1.2657851 1.9880347 0.45937831 1.3499424 -410.34563 0 1235100 -410.34563 -410.34563 0.41759719 -0.47686995 1.4379298 0.29173176 -410.34563 0 1235200 -410.34563 -410.34563 -0.3365017 -0.19728623 -0.60079283 -0.21142605 -410.34563 0 1235300 -410.34563 -410.34563 -0.00022287167 0.00012980181 -0.00044297105 -0.00035544577 -410.34563 0 1235400 -410.34563 -410.34563 1.1387947e-07 -4.8817171e-07 1.3850195e-06 -5.5520937e-07 -410.34563 0 1235495 -410.34563 -410.34563 -2.235941e-08 -4.754973e-08 1.312229e-07 -1.507514e-07 -410.34563 0 Loop time of 0.508641 on 1 procs for 700 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 = -410.344916154 -410.345628868 -410.345628868 Force two-norm initial, final = 0.369844 1.88946e-10 Force max component initial, final = 0.330582 1.29008e-10 Final line search alpha, max atom move = 1 1.29008e-10 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42789 | 0.42789 | 0.42789 | 0.0 | 84.12 Neigh | 0.014286 | 0.014286 | 0.014286 | 0.0 | 2.81 Comm | 0.016543 | 0.016543 | 0.016543 | 0.0 | 3.25 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.03 Modify | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.12 Other | | 0.04917 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 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 : 1235495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235495 -410.35358 -410.35358 -19.79108 73.335863 -26.581596 -106.12751 -410.35358 0 1235500 -410.35363 -410.35363 -26.171411 -8.5463241 -36.530782 -33.437128 -410.35363 0 1235600 -410.35366 -410.35366 6.8177027 7.5205878 12.467983 0.46453755 -410.35366 0 1235700 -410.35366 -410.35366 0.7255282 -0.096502356 1.4091429 0.86394401 -410.35366 0 1235800 -410.35366 -410.35366 -0.00042603388 0.025665518 0.00047654655 -0.027420166 -410.35366 0 1235900 -410.35366 -410.35366 0.0017994321 -0.0023718105 0.0054269577 0.002343149 -410.35366 0 1236000 -410.35366 -410.35366 -6.2947116e-10 -9.5944406e-08 5.4614521e-08 3.9441472e-08 -410.35366 0 1236100 -410.35366 -410.35366 1.2921548e-09 -6.9942141e-09 3.3878306e-09 7.4828481e-09 -410.35366 0 1236175 -410.35366 -410.35366 -5.9466365e-10 -6.59714e-10 -4.328627e-09 3.2043501e-09 -410.35366 0 Loop time of 0.488768 on 1 procs for 680 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.353584975 -410.353661011 -410.353661011 Force two-norm initial, final = 0.116918 5.20686e-12 Force max component initial, final = 0.0908019 3.70358e-12 Final line search alpha, max atom move = 1 3.70358e-12 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41449 | 0.41449 | 0.41449 | 0.0 | 84.80 Neigh | 0.0091119 | 0.0091119 | 0.0091119 | 0.0 | 1.86 Comm | 0.015836 | 0.015836 | 0.015836 | 0.0 | 3.24 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.03 Modify | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.12 Other | | 0.04863 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 1236175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236175 -410.33624 -410.33624 56.690847 -17.164334 -14.993858 202.23073 -410.33624 0 1236200 -410.3365 -410.3365 0.41898676 2.2287111 -1.2733748 0.30162396 -410.3365 0 1236300 -410.33652 -410.33652 1.410741 2.0013796 2.0269503 0.20389313 -410.33652 0 1236400 -410.33652 -410.33652 2.0224551 -0.097140684 3.8497873 2.3147189 -410.33652 0 1236500 -410.33652 -410.33652 1.1525883 0.27838214 0.77524508 2.4041376 -410.33652 0 1236600 -410.33652 -410.33652 0.015198912 0.069868691 -0.019248417 -0.0050235377 -410.33652 0 1236700 -410.33652 -410.33652 -0.019322828 -0.013816587 -0.022157254 -0.021994643 -410.33652 0 1236800 -410.33652 -410.33652 -0.0019072275 -0.0028088857 -0.003208818 0.00029602113 -410.33652 0 1236900 -410.33652 -410.33652 6.3854309e-05 6.0020684e-05 5.6080101e-05 7.5462143e-05 -410.33652 0 1237000 -410.33652 -410.33652 8.1082326e-08 9.4186617e-08 1.6940635e-08 1.3211973e-07 -410.33652 0 Loop time of 0.608445 on 1 procs for 825 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.336240656 -410.336520032 -410.336520032 Force two-norm initial, final = 0.187543 1.40073e-10 Force max component initial, final = 0.173024 1.13033e-10 Final line search alpha, max atom move = 1 1.13033e-10 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51598 | 0.51598 | 0.51598 | 0.0 | 84.80 Neigh | 0.011557 | 0.011557 | 0.011557 | 0.0 | 1.90 Comm | 0.019576 | 0.019576 | 0.019576 | 0.0 | 3.22 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00068736 | 0.00068736 | 0.00068736 | 0.0 | 0.11 Other | | 0.06049 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 1237000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237000 -410.29534 -410.29534 124.02874 -109.69837 -2.8074036 484.59199 -410.29534 0 1237100 -410.29658 -410.29658 -2.0282957 1.0611132 -5.6152468 -1.5307535 -410.29658 0 1237200 -410.29659 -410.29659 1.5913484 2.7693448 1.7527268 0.25197365 -410.29659 0 1237300 -410.29659 -410.29659 -0.060494219 -0.29996723 0.22637289 -0.10788832 -410.29659 0 1237400 -410.29659 -410.29659 -0.37531272 -0.42256909 -0.34574331 -0.35762576 -410.29659 0 1237500 -410.29659 -410.29659 -0.0005076259 -0.007156203 -0.0017833119 0.0074166372 -410.29659 0 1237600 -410.29659 -410.29659 -3.8644359e-05 0.00032958178 8.2861105e-05 -0.00052837596 -410.29659 0 1237700 -410.29659 -410.29659 1.7536316e-05 -5.1330168e-06 7.1598219e-06 5.0582142e-05 -410.29659 0 1237800 -410.29659 -410.29659 -3.7856938e-09 -4.0985521e-08 5.665739e-08 -2.702895e-08 -410.29659 0 1237858 -410.29659 -410.29659 -2.77216e-08 -1.7418331e-08 -4.7158293e-08 -1.8588177e-08 -410.29659 0 Loop time of 0.675079 on 1 procs for 858 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 = -410.295344561 -410.296586146 -410.296586146 Force two-norm initial, final = 0.449435 4.59182e-11 Force max component initial, final = 0.414626 4.03529e-11 Final line search alpha, max atom move = 1 4.03529e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56429 | 0.56429 | 0.56429 | 0.0 | 83.59 Neigh | 0.018124 | 0.018124 | 0.018124 | 0.0 | 2.68 Comm | 0.021582 | 0.021582 | 0.021582 | 0.0 | 3.20 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.02 Modify | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.12 Other | | 0.07015 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1237858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237858 -410.23646 -410.23646 172.14155 -190.91598 10.73903 696.60161 -410.23646 0 1237900 -410.23878 -410.23878 57.939696 61.52307 39.761039 72.534978 -410.23878 0 1238000 -410.23889 -410.23889 -0.037367729 0.19755224 1.2510928 -1.5607483 -410.23889 0 1238100 -410.23889 -410.23889 0.011355328 -0.97647683 0.36282785 0.64771496 -410.23889 0 1238200 -410.23889 -410.23889 -0.0074033457 -0.0020630396 -0.0269273 0.0067803025 -410.23889 0 1238300 -410.23889 -410.23889 -0.001178399 -0.00015819229 -0.0024848624 -0.00089214214 -410.23889 0 1238400 -410.23889 -410.23889 -8.4926362e-07 1.124981e-07 -1.6092324e-06 -1.0510565e-06 -410.23889 0 1238492 -410.23889 -410.23889 6.836368e-08 9.4671021e-08 5.3720856e-08 5.6699164e-08 -410.23889 0 Loop time of 0.478403 on 1 procs for 634 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 = -410.236464534 -410.23888905 -410.23888905 Force two-norm initial, final = 0.65165 1.09744e-10 Force max component initial, final = 0.596083 8.10391e-11 Final line search alpha, max atom move = 1 8.10391e-11 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39541 | 0.39541 | 0.39541 | 0.0 | 82.65 Neigh | 0.020119 | 0.020119 | 0.020119 | 0.0 | 4.21 Comm | 0.01561 | 0.01561 | 0.01561 | 0.0 | 3.26 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 0.12 Other | | 0.0466 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1238492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238492 -410.1663 -410.1663 203.39029 -244.10827 26.791658 827.48748 -410.1663 0 1238500 -410.16882 -410.16882 187.3393 66.600603 315.9912 179.4261 -410.16882 0 1238600 -410.16963 -410.16963 1.6514218 3.5492644 1.0957572 0.30924375 -410.16963 0 1238700 -410.16963 -410.16963 1.8618194 0.99540396 3.1723725 1.4176819 -410.16963 0 1238800 -410.16963 -410.16963 -0.66942786 -1.3059942 -0.56610081 -0.13618861 -410.16963 0 1238900 -410.16963 -410.16963 -0.11169437 0.18865281 -0.15603049 -0.36770544 -410.16963 0 1239000 -410.16963 -410.16963 -0.0096908501 0.056999838 -0.15276471 0.066692323 -410.16963 0 1239100 -410.16963 -410.16963 -0.0071077496 -0.0071860857 -0.0084400579 -0.0056971053 -410.16963 0 1239200 -410.16963 -410.16963 -5.0971092e-05 0.0076086422 -0.0071718536 -0.00058970189 -410.16963 0 1239300 -410.16963 -410.16963 -1.0812384e-07 -1.3291347e-07 -9.3681896e-08 -9.7776161e-08 -410.16963 0 1239378 -410.16963 -410.16963 3.7993242e-08 6.3381027e-08 2.1844295e-08 2.8754403e-08 -410.16963 0 Loop time of 0.673438 on 1 procs for 886 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.166302491 -410.169627986 -410.169627986 Force two-norm initial, final = 0.778266 6.28309e-11 Force max component initial, final = 0.708177 5.42651e-11 Final line search alpha, max atom move = 1 5.42651e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55827 | 0.55827 | 0.55827 | 0.0 | 82.90 Neigh | 0.025648 | 0.025648 | 0.025648 | 0.0 | 3.81 Comm | 0.02251 | 0.02251 | 0.02251 | 0.0 | 3.34 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.03 Modify | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.12 Other | | 0.06604 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1239378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239378 -410.09141 -410.09141 226.64966 -257.46972 42.834635 894.58405 -410.09141 0 1239400 -410.09484 -410.09484 -15.70961 5.0711542 -11.97769 -40.222295 -410.09484 0 1239500 -410.09517 -410.09517 -39.737697 -29.939287 -24.645639 -64.628164 -410.09517 0 1239600 -410.09518 -410.09518 -0.026431825 0.25022084 -0.037182183 -0.29233413 -410.09518 0 1239700 -410.09518 -410.09518 -0.0047251849 0.04829096 -0.011023518 -0.051442996 -410.09518 0 1239744 -410.09518 -410.09518 1.919862e-05 -0.0038389055 -0.0092172725 0.013113774 -410.09518 0 Loop time of 0.307118 on 1 procs for 366 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 = -410.091412506 -410.095178306 -410.095178306 Force two-norm initial, final = 0.839699 2.22451e-05 Force max component initial, final = 0.765721 1.12225e-05 Final line search alpha, max atom move = 1 1.12225e-05 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24106 | 0.24106 | 0.24106 | 0.0 | 78.49 Neigh | 0.026237 | 0.026237 | 0.026237 | 0.0 | 8.54 Comm | 0.010476 | 0.010476 | 0.010476 | 0.0 | 3.41 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.10 Other | | 0.02896 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1239744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239744 -410.13899 -410.13899 -192.38177 -41.417787 14.365085 -550.0926 -410.13899 0 1239800 -410.14037 -410.14037 8.9291367 4.2148581 28.463304 -5.890752 -410.14037 0 1239900 -410.1404 -410.1404 -0.046679333 0.055868537 -0.036442116 -0.15946442 -410.1404 0 1240000 -410.1404 -410.1404 0.09170279 0.1792913 -0.0047101626 0.10052723 -410.1404 0 1240100 -410.1404 -410.1404 0.01561437 0.68229871 -0.3115266 -0.323929 -410.1404 0 1240200 -410.1404 -410.1404 -0.00081518048 -0.0032460032 -0.002709275 0.0035097367 -410.1404 0 1240300 -410.1404 -410.1404 -1.944144e-06 4.2086986e-05 -4.2267343e-05 -5.6520741e-06 -410.1404 0 1240400 -410.1404 -410.1404 7.8803248e-08 -2.4587285e-07 -6.4695697e-07 1.1292396e-06 -410.1404 0 1240438 -410.1404 -410.1404 7.1879499e-09 1.4472607e-08 4.9369037e-09 2.1543389e-09 -410.1404 0 Loop time of 0.553694 on 1 procs for 694 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.138993146 -410.140403681 -410.140403681 Force two-norm initial, final = 0.495715 5.71227e-11 Force max component initial, final = 0.470938 1.85576e-11 Final line search alpha, max atom move = 1 1.85576e-11 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46007 | 0.46007 | 0.46007 | 0.0 | 83.09 Neigh | 0.019364 | 0.019364 | 0.019364 | 0.0 | 3.50 Comm | 0.018143 | 0.018143 | 0.018143 | 0.0 | 3.28 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.03 Modify | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.11 Other | | 0.05536 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 1240438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240438 -410.06615 -410.06615 228.57326 -246.9806 74.535079 858.16529 -410.06615 0 1240500 -410.0695 -410.0695 -6.3994404 -6.9151783 -19.923198 7.6400553 -410.0695 0 1240600 -410.06955 -410.06955 -0.78856495 4.2047532 -4.244993 -2.3254551 -410.06955 0 1240700 -410.06955 -410.06955 0.83626223 -0.81805056 2.4405882 0.886249 -410.06955 0 1240800 -410.06955 -410.06955 -0.053086074 -0.066433921 0.29021943 -0.38304373 -410.06955 0 1240900 -410.06955 -410.06955 0.0003538864 0.0035716223 -0.0056158786 0.0031059154 -410.06955 0 1241000 -410.06955 -410.06955 0.00013179005 0.001336411 -0.00067218952 -0.00026885137 -410.06955 0 1241100 -410.06955 -410.06955 -2.9125914e-06 -3.2761599e-06 -6.9626654e-06 1.5010509e-06 -410.06955 0 1241200 -410.06955 -410.06955 -2.1865031e-08 7.8537523e-08 -4.6955896e-07 3.2542634e-07 -410.06955 0 1241293 -410.06955 -410.06955 -8.828992e-12 1.0500052e-08 -1.2918358e-08 2.3918193e-09 -410.06955 0 Loop time of 0.693437 on 1 procs for 855 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 = -410.06615168 -410.069549738 -410.069549738 Force two-norm initial, final = 0.806373 1.61443e-11 Force max component initial, final = 0.734565 1.10592e-11 Final line search alpha, max atom move = 1 1.10592e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57148 | 0.57148 | 0.57148 | 0.0 | 82.41 Neigh | 0.026992 | 0.026992 | 0.026992 | 0.0 | 3.89 Comm | 0.023356 | 0.023356 | 0.023356 | 0.0 | 3.37 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 0.11 Other | | 0.07069 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1241293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241293 -409.99994 -409.99994 241.14349 -196.70694 77.273435 842.86398 -409.99994 0 1241300 -410.00224 -410.00224 -20.508146 -60.188485 -33.811219 32.475266 -410.00224 0 1241400 -410.00306 -410.00306 13.597765 14.615474 10.720807 15.457015 -410.00306 0 1241500 -410.00306 -410.00306 -1.6920266 -1.8744692 -2.9973806 -0.20423013 -410.00306 0 1241600 -410.00306 -410.00306 -1.1132512 -0.33938815 -2.2469435 -0.75342181 -410.00306 0 1241700 -410.00306 -410.00306 0.1755004 0.063250965 0.35652423 0.10672601 -410.00306 0 1241800 -410.00306 -410.00306 -0.0085397223 -0.0081707229 -0.0088877208 -0.0085607232 -410.00306 0 1241900 -410.00306 -410.00306 2.4681434e-06 1.1787026e-06 3.3180437e-06 2.9076838e-06 -410.00306 0 1242000 -410.00306 -410.00306 2.0224346e-08 -9.0794572e-08 -8.7866788e-08 2.393344e-07 -410.00306 0 1242034 -410.00306 -410.00306 5.9872898e-08 6.978129e-08 6.0639271e-08 4.9198132e-08 -410.00306 0 Loop time of 0.592732 on 1 procs for 741 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.999935188 -410.003063801 -410.003063801 Force two-norm initial, final = 0.780665 1.01232e-10 Force max component initial, final = 0.721601 5.97646e-11 Final line search alpha, max atom move = 1 5.97646e-11 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4886 | 0.4886 | 0.4886 | 0.0 | 82.43 Neigh | 0.024857 | 0.024857 | 0.024857 | 0.0 | 4.19 Comm | 0.019892 | 0.019892 | 0.019892 | 0.0 | 3.36 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.03 Modify | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.11 Other | | 0.05855 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 1242034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242034 -409.94234 -409.94234 243.27371 -123.06786 73.675147 779.21385 -409.94234 0 1242100 -409.94489 -409.94489 58.429163 50.10677 80.912141 44.268579 -409.94489 0 1242200 -409.94492 -409.94492 -0.12521042 -1.4705288 1.7459373 -0.65103974 -409.94492 0 1242300 -409.94492 -409.94492 -0.01226952 -0.027068566 0.0013778937 -0.011117888 -409.94492 0 1242400 -409.94492 -409.94492 -0.0021146169 -0.0024832866 -0.0017095645 -0.0021509997 -409.94492 0 1242500 -409.94492 -409.94492 -2.8782938e-06 0.00023603039 -0.00014830693 -9.6358342e-05 -409.94492 0 1242600 -409.94492 -409.94492 -2.4836105e-09 2.7586944e-07 5.4288379e-07 -8.2620406e-07 -409.94492 0 1242688 -409.94492 -409.94492 1.6248896e-08 -1.1441239e-08 3.1349788e-08 2.8838138e-08 -409.94492 0 Loop time of 0.519632 on 1 procs for 654 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 = -409.94234386 -409.944915429 -409.944915429 Force two-norm initial, final = 0.71079 3.83196e-11 Force max component initial, final = 0.667243 2.68502e-11 Final line search alpha, max atom move = 1 2.68502e-11 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42505 | 0.42505 | 0.42505 | 0.0 | 81.80 Neigh | 0.027213 | 0.027213 | 0.027213 | 0.0 | 5.24 Comm | 0.016935 | 0.016935 | 0.016935 | 0.0 | 3.26 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.03 Modify | 0.00057864 | 0.00057864 | 0.00057864 | 0.0 | 0.11 Other | | 0.04972 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 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 : 1242688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242688 -409.8956 -409.8956 226.729 -54.098723 64.020309 670.26542 -409.8956 0 1242700 -409.89712 -409.89712 -26.082147 -33.671516 -36.029704 -8.5452197 -409.89712 0 1242800 -409.89745 -409.89745 0.31048282 -7.1655233 -0.067615687 8.1645875 -409.89745 0 1242900 -409.89745 -409.89745 0.8719821 -0.10671295 1.3041657 1.4184936 -409.89745 0 1243000 -409.89745 -409.89745 0.17398348 0.20649193 -0.053677611 0.36913612 -409.89745 0 1243100 -409.89745 -409.89745 0.0037777576 0.01214584 0.011043146 -0.011855713 -409.89745 0 1243200 -409.89745 -409.89745 0.0096459872 0.043892756 -0.0066445481 -0.0083102466 -409.89745 0 1243300 -409.89745 -409.89745 0.0047450076 0.0031956116 0.0073094133 0.003729998 -409.89745 0 1243400 -409.89745 -409.89745 -3.8720834e-05 -3.8409264e-05 -3.8746494e-05 -3.9006744e-05 -409.89745 0 1243477 -409.89745 -409.89745 -9.843708e-07 -1.2900732e-06 -8.0813109e-07 -8.5490815e-07 -409.89745 0 Loop time of 0.591631 on 1 procs for 789 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.89559596 -409.897447803 -409.897447803 Force two-norm initial, final = 0.605157 1.50744e-09 Force max component initial, final = 0.57407 1.10521e-09 Final line search alpha, max atom move = 1 1.10521e-09 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49213 | 0.49213 | 0.49213 | 0.0 | 83.18 Neigh | 0.022221 | 0.022221 | 0.022221 | 0.0 | 3.76 Comm | 0.019346 | 0.019346 | 0.019346 | 0.0 | 3.27 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.11 Other | | 0.05713 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 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 : 1243477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243477 -409.8605 -409.8605 184.27272 -22.25435 47.418627 527.65387 -409.8605 0 1243500 -409.86153 -409.86153 15.255666 -10.229283 30.99223 25.00405 -409.86153 0 1243600 -409.86161 -409.86161 1.3693251 0.94824769 3.4278805 -0.268153 -409.86161 0 1243700 -409.86161 -409.86161 1.8196378 0.39057575 1.0298485 4.0384892 -409.86161 0 1243800 -409.86161 -409.86161 0.14760817 0.29914749 0.011537852 0.13213917 -409.86161 0 1243900 -409.86161 -409.86161 0.60323206 0.76285585 0.41924739 0.62759294 -409.86161 0 1244000 -409.86161 -409.86161 -0.0015889743 -0.0061109706 -0.021754902 0.02309895 -409.86161 0 1244100 -409.86161 -409.86161 -0.0001507168 0.0030577713 -0.00090000965 -0.0026099121 -409.86161 0 1244200 -409.86161 -409.86161 0.0030036197 -0.0019959937 -0.0017679805 0.012774833 -409.86161 0 1244300 -409.86161 -409.86161 4.8334462e-07 2.9044705e-07 5.6149622e-07 5.9809059e-07 -409.86161 0 1244400 -409.86161 -409.86161 6.6740241e-10 2.0722249e-09 -8.2507789e-09 8.1807612e-09 -409.86161 0 1244418 -409.86161 -409.86161 -7.2001319e-10 -3.0917673e-09 -9.6358823e-10 1.895316e-09 -409.86161 0 Loop time of 0.757768 on 1 procs for 941 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.860499313 -409.861614747 -409.861614747 Force two-norm initial, final = 0.473984 5.91018e-12 Force max component initial, final = 0.452014 2.64907e-12 Final line search alpha, max atom move = 1 2.64907e-12 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64005 | 0.64005 | 0.64005 | 0.0 | 84.46 Neigh | 0.016431 | 0.016431 | 0.016431 | 0.0 | 2.17 Comm | 0.024014 | 0.024014 | 0.024014 | 0.0 | 3.17 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.03 Modify | 0.00094724 | 0.00094724 | 0.00094724 | 0.0 | 0.13 Other | | 0.07614 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 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 : 1244418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244418 -409.83727 -409.83727 125.44346 -21.817876 28.555256 369.593 -409.83727 0 1244500 -409.83779 -409.83779 -1.4189284 -1.5481864 -2.9500225 0.24142381 -409.83779 0 1244600 -409.83779 -409.83779 -0.31881375 -0.36759503 -0.18731949 -0.40152673 -409.83779 0 1244700 -409.83779 -409.83779 0.0013571826 0.0086896786 0.00075145618 -0.005369587 -409.83779 0 1244800 -409.83779 -409.83779 6.6269123e-06 6.8384346e-05 -5.8476115e-05 9.9725065e-06 -409.83779 0 1244900 -409.83779 -409.83779 4.1590728e-08 -1.3230659e-07 9.8756787e-08 1.5832198e-07 -409.83779 0 1244935 -409.83779 -409.83779 -1.0773991e-08 -1.2609737e-08 -1.8191168e-08 -1.5210668e-09 -409.83779 0 Loop time of 0.409161 on 1 procs for 517 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.837274904 -409.837790304 -409.837790304 Force two-norm initial, final = 0.330442 1.93561e-11 Force max component initial, final = 0.316662 1.55878e-11 Final line search alpha, max atom move = 1 1.55878e-11 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34173 | 0.34173 | 0.34173 | 0.0 | 83.52 Neigh | 0.013454 | 0.013454 | 0.013454 | 0.0 | 3.29 Comm | 0.013114 | 0.013114 | 0.013114 | 0.0 | 3.21 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.11 Other | | 0.04031 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1244935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244935 -409.82634 -409.82634 73.127207 -7.4069513 14.347588 212.44098 -409.82634 0 1245000 -409.82649 -409.82649 -4.31497 8.0187369 -13.919552 -7.0440947 -409.82649 0 1245100 -409.82649 -409.82649 -0.43977715 -0.15404216 -0.70269157 -0.46259772 -409.82649 0 1245200 -409.82649 -409.82649 -0.59970049 -0.65006141 -0.053855391 -1.0951847 -409.82649 0 1245300 -409.82649 -409.82649 -0.04710368 -0.0061410994 -0.097950346 -0.037219593 -409.82649 0 1245400 -409.82649 -409.82649 -8.0076113e-05 -0.00031890298 0.00039200122 -0.00031332658 -409.82649 0 1245500 -409.82649 -409.82649 -2.7837979e-06 -1.8891192e-05 6.2072419e-05 -5.1532621e-05 -409.82649 0 1245600 -409.82649 -409.82649 1.5316891e-07 1.3335169e-06 5.0535809e-07 -1.3793683e-06 -409.82649 0 1245615 -409.82649 -409.82649 -2.7720946e-08 1.9044494e-08 -3.4914316e-09 -9.8715901e-08 -409.82649 0 Loop time of 0.537226 on 1 procs for 680 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 = -409.826344193 -409.826490166 -409.826490166 Force two-norm initial, final = 0.187834 1.57028e-10 Force max component initial, final = 0.182037 8.45859e-11 Final line search alpha, max atom move = 1 8.45859e-11 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45352 | 0.45352 | 0.45352 | 0.0 | 84.42 Neigh | 0.012793 | 0.012793 | 0.012793 | 0.0 | 2.38 Comm | 0.016861 | 0.016861 | 0.016861 | 0.0 | 3.14 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.03 Modify | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 0.11 Other | | 0.0533 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1245615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245615 -409.82808 -409.82808 31.944255 32.747583 4.1509025 58.934278 -409.82808 0 1245700 -409.82809 -409.82809 0.72308114 0.47078276 0.88426167 0.814199 -409.82809 0 1245800 -409.82809 -409.82809 0.21900122 0.28757104 0.17683504 0.19259757 -409.82809 0 1245823 -409.82809 -409.82809 -0.066285225 -0.132303 -0.054162562 -0.01239011 -409.82809 0 Loop time of 0.15003 on 1 procs for 208 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 = -409.828078451 -409.828092256 -409.828092256 Force two-norm initial, final = 0.0594545 0.000180271 Force max component initial, final = 0.0505029 0.000113376 Final line search alpha, max atom move = 1 0.000113376 Iterations, force evaluations = 208 416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12749 | 0.12749 | 0.12749 | 0.0 | 84.97 Neigh | 0.0033727 | 0.0033727 | 0.0033727 | 0.0 | 2.25 Comm | 0.0046923 | 0.0046923 | 0.0046923 | 0.0 | 3.13 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.02 Modify | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.11 Other | | 0.01428 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1245823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245823 -409.84208 -409.84208 -17.432979 57.673697 -7.1242672 -102.84837 -409.84208 0 1245900 -409.8422 -409.8422 -0.2887265 -0.95728376 -0.21553341 0.30663766 -409.8422 0 1246000 -409.8422 -409.8422 0.86330254 0.07204848 0.0012341375 2.516625 -409.8422 0 1246100 -409.8422 -409.8422 -0.00054271719 0.0012017108 -0.004624797 0.0017949347 -409.8422 0 1246200 -409.8422 -409.8422 2.2736521e-05 5.9191338e-05 -1.2840226e-05 2.1858453e-05 -409.8422 0 1246274 -409.8422 -409.8422 -9.7160522e-08 -1.3315515e-07 -8.1748031e-08 -7.6578389e-08 -409.8422 0 Loop time of 0.344091 on 1 procs for 451 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 = -409.84208449 -409.842198955 -409.842198955 Force two-norm initial, final = 0.1121 1.49898e-10 Force max component initial, final = 0.0881365 1.14102e-10 Final line search alpha, max atom move = 1 1.14102e-10 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28871 | 0.28871 | 0.28871 | 0.0 | 83.90 Neigh | 0.011404 | 0.011404 | 0.011404 | 0.0 | 3.31 Comm | 0.010776 | 0.010776 | 0.010776 | 0.0 | 3.13 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00039244 | 0.00039244 | 0.00039244 | 0.0 | 0.11 Other | | 0.03273 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 1246274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246274 -409.86749 -409.86749 -85.931197 46.038926 -23.37841 -280.45411 -409.86749 0 1246300 -409.86794 -409.86794 1.3352757 7.2016755 -26.24982 23.053972 -409.86794 0 1246400 -409.86797 -409.86797 1.8932412 -1.0429969 2.3262532 4.3964674 -409.86797 0 1246500 -409.86797 -409.86797 0.87132317 -0.23315295 1.9090267 0.93809576 -409.86797 0 1246600 -409.86797 -409.86797 0.76773835 1.2986724 0.91064902 0.093893589 -409.86797 0 1246700 -409.86797 -409.86797 -0.018185535 0.091312638 0.016545528 -0.16241477 -409.86797 0 1246800 -409.86797 -409.86797 -0.00086707357 -0.0020080988 0.00022079761 -0.00081391949 -409.86797 0 1246900 -409.86797 -409.86797 -0.00075321954 -0.0013263926 -0.00031142619 -0.00062183983 -409.86797 0 1247000 -409.86797 -409.86797 -5.2100499e-08 6.0846322e-06 -7.2983069e-07 -5.511103e-06 -409.86797 0 1247032 -409.86797 -409.86797 -8.3969534e-08 3.101189e-07 1.0475089e-06 -1.6095364e-06 -409.86797 0 Loop time of 0.600371 on 1 procs for 758 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 = -409.867491673 -409.867972522 -409.867972522 Force two-norm initial, final = 0.261111 1.67469e-09 Force max component initial, final = 0.240331 1.37931e-09 Final line search alpha, max atom move = 1 1.37931e-09 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50795 | 0.50795 | 0.50795 | 0.0 | 84.61 Neigh | 0.013313 | 0.013313 | 0.013313 | 0.0 | 2.22 Comm | 0.019423 | 0.019423 | 0.019423 | 0.0 | 3.24 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.03 Modify | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.11 Other | | 0.05884 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 1247032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247032 -409.9039 -409.9039 -156.11244 34.770906 -41.901547 -461.20669 -409.9039 0 1247100 -409.90499 -409.90499 4.4611998 0.60850793 1.1112033 11.663888 -409.90499 0 1247200 -409.90501 -409.90501 2.0105341 0.30983713 3.1331036 2.5886615 -409.90501 0 1247300 -409.90501 -409.90501 0.16859226 0.19055431 0.12819945 0.18702302 -409.90501 0 1247400 -409.90501 -409.90501 0.0024442756 -0.0013424984 -0.0021745331 0.010849858 -409.90501 0 1247500 -409.90501 -409.90501 5.3250751e-06 5.6333377e-06 5.6801647e-06 4.6617228e-06 -409.90501 0 1247585 -409.90501 -409.90501 -5.2922237e-09 4.4086703e-08 9.1635692e-09 -6.9126943e-08 -409.90501 0 Loop time of 0.444098 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 = -409.903904725 -409.90501194 -409.90501194 Force two-norm initial, final = 0.419979 7.09975e-11 Force max component initial, final = 0.395191 5.92348e-11 Final line search alpha, max atom move = 1 5.92348e-11 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35967 | 0.35967 | 0.35967 | 0.0 | 80.99 Neigh | 0.02798 | 0.02798 | 0.02798 | 0.0 | 6.30 Comm | 0.01467 | 0.01467 | 0.01467 | 0.0 | 3.30 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 0.11 Other | | 0.04121 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 1247585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247585 -409.95137 -409.95137 -204.6916 61.791986 -55.189215 -620.67757 -409.95137 0 1247600 -409.95303 -409.95303 -58.603409 -66.734811 52.310496 -161.38591 -409.95303 0 1247700 -409.95324 -409.95324 2.3059836 6.6935164 -3.6221427 3.8465771 -409.95324 0 1247800 -409.95324 -409.95324 2.509235 1.5735329 3.3198135 2.6343586 -409.95324 0 1247900 -409.95324 -409.95324 -0.62544111 1.4410816 0.23722797 -3.5546329 -409.95324 0 1248000 -409.95324 -409.95324 -0.00016086005 0.0027769787 -8.17318e-05 -0.003177827 -409.95324 0 1248100 -409.95324 -409.95324 -3.598115e-05 -1.4593705e-05 5.7815787e-05 -0.00015116553 -409.95324 0 1248200 -409.95324 -409.95324 -2.0790036e-08 -6.272203e-08 -1.4778919e-07 1.4814111e-07 -409.95324 0 1248244 -409.95324 -409.95324 1.2017159e-07 4.7884744e-08 1.9790641e-07 1.147236e-07 -409.95324 0 Loop time of 0.518469 on 1 procs for 659 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 = -409.951369029 -409.953244348 -409.953244348 Force two-norm initial, final = 0.562986 2.01841e-10 Force max component initial, final = 0.531757 1.6952e-10 Final line search alpha, max atom move = 1 1.6952e-10 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42764 | 0.42764 | 0.42764 | 0.0 | 82.48 Neigh | 0.02417 | 0.02417 | 0.02417 | 0.0 | 4.66 Comm | 0.017188 | 0.017188 | 0.017188 | 0.0 | 3.32 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.03 Modify | 0.000561 | 0.000561 | 0.000561 | 0.0 | 0.11 Other | | 0.04876 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 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 : 1248244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248244 -410.00924 -410.00924 -228.01766 116.89168 -61.251525 -739.69315 -410.00924 0 1248300 -410.01176 -410.01176 12.846802 -13.750079 -0.20266746 52.493154 -410.01176 0 1248400 -410.01185 -410.01185 -1.6836911 -3.7779479 -2.8683704 1.5952451 -410.01185 0 1248500 -410.01185 -410.01185 0.37641323 -0.10466897 1.2996604 -0.065751772 -410.01185 0 1248600 -410.01185 -410.01185 0.0035410134 0.032012821 0.11157124 -0.13296102 -410.01185 0 1248694 -410.01185 -410.01185 -0.015257589 -0.028413855 0.00048666689 -0.017845578 -410.01185 0 Loop time of 0.384365 on 1 procs for 450 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.009238403 -410.011847851 -410.011847851 Force two-norm initial, final = 0.673731 3.28962e-05 Force max component initial, final = 0.6336 2.43304e-05 Final line search alpha, max atom move = 1 2.43304e-05 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30429 | 0.30429 | 0.30429 | 0.0 | 79.17 Neigh | 0.030794 | 0.030794 | 0.030794 | 0.0 | 8.01 Comm | 0.013151 | 0.013151 | 0.013151 | 0.0 | 3.42 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.11 Other | | 0.03565 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 1248694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248694 -410.07532 -410.07532 -234.87951 168.6514 -63.012407 -810.27754 -410.07532 0 1248700 -410.07757 -410.07757 166.12661 110.78192 265.95298 121.64495 -410.07757 0 1248800 -410.07847 -410.07847 -7.5514798 -10.856393 7.6659334 -19.46398 -410.07847 0 1248900 -410.07847 -410.07847 -0.6247454 -0.8536836 0.8530598 -1.8736124 -410.07847 0 1249000 -410.07847 -410.07847 -0.31780143 0.55929931 -1.7133456 0.20064197 -410.07847 0 1249100 -410.07847 -410.07847 -0.018702746 -0.017253544 -0.0083587877 -0.030495906 -410.07847 0 1249200 -410.07847 -410.07847 -0.0096654664 -0.016690919 -0.0050355336 -0.0072699471 -410.07847 0 1249300 -410.07847 -410.07847 -2.9510458e-06 -1.1358824e-06 -3.5197673e-05 2.7480418e-05 -410.07847 0 1249369 -410.07847 -410.07847 -4.6038305e-07 1.1927465e-06 -6.5447996e-07 -1.9194157e-06 -410.07847 0 Loop time of 0.51431 on 1 procs for 675 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.075321233 -410.078474985 -410.078474985 Force two-norm initial, final = 0.743637 2.45742e-09 Force max component initial, final = 0.693914 1.64403e-09 Final line search alpha, max atom move = 1 1.64403e-09 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42591 | 0.42591 | 0.42591 | 0.0 | 82.81 Neigh | 0.022064 | 0.022064 | 0.022064 | 0.0 | 4.29 Comm | 0.017449 | 0.017449 | 0.017449 | 0.0 | 3.39 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.02 Modify | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.11 Other | | 0.04822 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 1249369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249369 -410.14573 -410.14573 -229.77004 203.47373 -60.959771 -831.82408 -410.14573 0 1249400 -410.14893 -410.14893 21.475828 78.546433 43.575282 -57.694233 -410.14893 0 1249500 -410.14911 -410.14911 0.45814159 -0.33200446 -2.991854 4.6982832 -410.14911 0 1249600 -410.14911 -410.14911 -1.2741904 -2.0599111 -1.8946007 0.1319406 -410.14911 0 1249700 -410.14911 -410.14911 -0.015300024 -0.3875856 0.027951055 0.31373448 -410.14911 0 1249800 -410.14911 -410.14911 -0.012449501 -0.010762715 -0.013578605 -0.013007183 -410.14911 0 1249900 -410.14911 -410.14911 -7.6477343e-05 -0.00031954973 0.00078270719 -0.00069258948 -410.14911 0 1250000 -410.14911 -410.14911 3.6177551e-07 -1.5314541e-06 5.1311555e-06 -2.514375e-06 -410.14911 0 1250085 -410.14911 -410.14911 1.1875971e-07 2.3755257e-07 2.7929656e-07 -1.6057001e-07 -410.14911 0 Loop time of 0.58264 on 1 procs for 716 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 = -410.145732527 -410.149113043 -410.149113043 Force two-norm initial, final = 0.768982 6.15473e-10 Force max component initial, final = 0.712215 2.39094e-10 Final line search alpha, max atom move = 1 2.39094e-10 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48161 | 0.48161 | 0.48161 | 0.0 | 82.66 Neigh | 0.025231 | 0.025231 | 0.025231 | 0.0 | 4.33 Comm | 0.018923 | 0.018923 | 0.018923 | 0.0 | 3.25 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.12 Other | | 0.05606 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 63 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 : 1250085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250085 -410.21512 -410.21512 -212.67236 219.7508 -54.774783 -802.99309 -410.21512 0 1250100 -410.21796 -410.21796 6.1130449 -39.027965 5.9499272 51.417172 -410.21796 0 1250200 -410.2183 -410.2183 -10.691419 -7.6654832 -5.1862251 -19.222549 -410.2183 0 1250300 -410.21831 -410.21831 -1.8023281 0.67622122 -5.3854119 -0.69779363 -410.21831 0 1250400 -410.21831 -410.21831 -0.50875124 -0.25456878 -0.86023752 -0.41144741 -410.21831 0 1250500 -410.21831 -410.21831 0.081079021 0.062375049 0.094478582 0.086383434 -410.21831 0 1250600 -410.21831 -410.21831 0.00098896462 0.0022048864 0.0071648982 -0.0064028907 -410.21831 0 1250606 -410.21831 -410.21831 4.2832701e-05 0.00031497804 0.00017026805 -0.00035674799 -410.21831 0 Loop time of 0.425983 on 1 procs for 521 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.215122955 -410.218307825 -410.218307825 Force two-norm initial, final = 0.746768 1.01635e-06 Force max component initial, final = 0.687389 3.05452e-07 Final line search alpha, max atom move = 1 3.05452e-07 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34242 | 0.34242 | 0.34242 | 0.0 | 80.38 Neigh | 0.029748 | 0.029748 | 0.029748 | 0.0 | 6.98 Comm | 0.014056 | 0.014056 | 0.014056 | 0.0 | 3.30 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.11 Other | | 0.03918 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 77 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1250606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250606 -410.27701 -410.27701 -183.16205 210.71163 -46.064173 -714.13361 -410.27701 0 1250700 -410.2795 -410.2795 19.020658 6.9641224 43.230297 6.8675554 -410.2795 0 1250800 -410.27952 -410.27952 -0.72500414 -7.649549 -0.67892959 6.1534662 -410.27952 0 1250900 -410.27953 -410.27953 -1.4227339 1.1006269 -1.7394534 -3.6293751 -410.27953 0 1251000 -410.27953 -410.27953 -0.25160328 -0.14588814 -0.3746726 -0.23424908 -410.27953 0 1251100 -410.27953 -410.27953 -0.0014563544 0.0013483322 0.00033835066 -0.0060557462 -410.27953 0 1251200 -410.27953 -410.27953 -0.00049289633 0.0034522377 -0.0013812091 -0.0035497175 -410.27953 0 1251300 -410.27953 -410.27953 -0.00039521998 0.00040235085 0.00019655389 -0.0017845647 -410.27953 0 1251400 -410.27953 -410.27953 -7.0731647e-08 6.2692895e-07 4.0503509e-07 -1.244159e-06 -410.27953 0 1251490 -410.27953 -410.27953 -3.6892179e-09 -1.3530554e-09 -3.8901256e-09 -5.8244728e-09 -410.27953 0 Loop time of 0.715521 on 1 procs for 884 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 = -410.277013422 -410.279525212 -410.279525212 Force two-norm initial, final = 0.666726 1.63971e-11 Force max component initial, final = 0.61121 4.98605e-12 Final line search alpha, max atom move = 1 4.98605e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59623 | 0.59623 | 0.59623 | 0.0 | 83.33 Neigh | 0.026578 | 0.026578 | 0.026578 | 0.0 | 3.71 Comm | 0.022964 | 0.022964 | 0.022964 | 0.0 | 3.21 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 0.12 Other | | 0.06877 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 1251490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251490 -410.32433 -410.32433 -138.85506 171.39016 -37.279409 -550.67593 -410.32433 0 1251500 -410.32554 -410.32554 -31.228095 -92.774419 0.070336588 -0.98020368 -410.32554 0 1251600 -410.32579 -410.32579 3.0425299 9.0754465 -2.0723344 2.1244775 -410.32579 0 1251700 -410.3258 -410.3258 2.7890462 4.4389052 1.6797434 2.2484901 -410.3258 0 1251800 -410.3258 -410.3258 0.33436728 0.31567481 0.32887408 0.35855295 -410.3258 0 1251900 -410.3258 -410.3258 0.4539984 1.0468621 -0.11134267 0.4264758 -410.3258 0 1252000 -410.3258 -410.3258 0.045956557 0.082358221 -0.11188483 0.16739628 -410.3258 0 1252100 -410.3258 -410.3258 0.011553251 -0.032514594 0.021722441 0.045451905 -410.3258 0 1252106 -410.3258 -410.3258 0.0071872129 0.0057656001 0.0052371445 0.010558894 -410.3258 0 Loop time of 0.482302 on 1 procs for 616 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 = -410.324329724 -410.325799562 -410.325799562 Force two-norm initial, final = 0.515499 1.19707e-05 Force max component initial, final = 0.471236 9.03721e-06 Final line search alpha, max atom move = 1 9.03721e-06 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39918 | 0.39918 | 0.39918 | 0.0 | 82.77 Neigh | 0.019999 | 0.019999 | 0.019999 | 0.0 | 4.15 Comm | 0.015813 | 0.015813 | 0.015813 | 0.0 | 3.28 Output | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.08 Modify | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.11 Other | | 0.04641 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 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 : 1252106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252106 -410.35054 -410.35054 -78.730034 103.28234 -29.464066 -310.00838 -410.35054 0 1252200 -410.351 -410.351 -2.6782483 -0.73014088 -3.2427334 -4.0618706 -410.351 0 1252300 -410.351 -410.351 -1.9148683 -2.0872669 -3.1642677 -0.49307023 -410.351 0 1252400 -410.351 -410.351 -0.59018937 0.27621828 -1.6474755 -0.39931084 -410.351 0 1252500 -410.351 -410.351 0.080286162 0.16565278 -0.045578254 0.12078396 -410.351 0 1252600 -410.351 -410.351 0.042572346 0.0010317609 0.028977793 0.097707484 -410.351 0 1252700 -410.351 -410.351 0.00074405939 0.001054371 0.00061848506 0.00055932208 -410.351 0 1252800 -410.351 -410.351 6.1732052e-05 8.0336817e-05 4.4385094e-05 6.0474244e-05 -410.351 0 1252900 -410.351 -410.351 -5.4911412e-09 -7.9196957e-09 1.9004006e-08 -2.7557734e-08 -410.351 0 1252937 -410.351 -410.351 -3.0469055e-08 -4.6218374e-08 -3.0466378e-08 -1.4722414e-08 -410.351 0 Loop time of 0.663363 on 1 procs for 831 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 = -410.350544863 -410.351004618 -410.351004618 Force two-norm initial, final = 0.291914 5.31329e-11 Force max component initial, final = 0.265256 3.95387e-11 Final line search alpha, max atom move = 1 3.95387e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56217 | 0.56217 | 0.56217 | 0.0 | 84.75 Neigh | 0.014544 | 0.014544 | 0.014544 | 0.0 | 2.19 Comm | 0.020705 | 0.020705 | 0.020705 | 0.0 | 3.12 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.03 Modify | 0.0007484 | 0.0007484 | 0.0007484 | 0.0 | 0.11 Other | | 0.06499 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 1252937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252937 -410.35146 -410.35146 -5.8234011 16.873304 -20.308826 -14.034681 -410.35146 0 1253000 -410.3515 -410.3515 -0.81318947 -0.87821846 -0.65709463 -0.90425533 -410.3515 0 1253100 -410.3515 -410.3515 -1.2722817 -0.46435372 -2.4267696 -0.92572163 -410.3515 0 1253200 -410.3515 -410.3515 -0.75129998 0.40315932 -0.98040871 -1.6766506 -410.3515 0 1253300 -410.3515 -410.3515 -1.9542477 -1.6087567 -1.7143224 -2.5396639 -410.3515 0 1253400 -410.3515 -410.3515 -0.00030327558 0.0082026171 0.0077220318 -0.016834476 -410.3515 0 1253500 -410.3515 -410.3515 -1.7082383e-05 0.0004003922 0.00026155218 -0.00071319152 -410.3515 0 1253600 -410.3515 -410.3515 -3.2799659e-07 1.0923651e-05 -1.1023695e-05 -8.8394561e-07 -410.3515 0 1253700 -410.3515 -410.3515 -9.9275797e-08 -1.9389019e-07 -3.543166e-07 2.503794e-07 -410.3515 0 1253729 -410.3515 -410.3515 5.1950581e-09 4.5903426e-09 2.4350713e-10 1.0751325e-08 -410.3515 0 Loop time of 0.618517 on 1 procs for 792 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.35146318 -410.351502743 -410.351502743 Force two-norm initial, final = 0.035688 1.24843e-11 Force max component initial, final = 0.0173759 9.19871e-12 Final line search alpha, max atom move = 1 9.19871e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53061 | 0.53061 | 0.53061 | 0.0 | 85.79 Neigh | 0.0069418 | 0.0069418 | 0.0069418 | 0.0 | 1.12 Comm | 0.018819 | 0.018819 | 0.018819 | 0.0 | 3.04 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00067806 | 0.00067806 | 0.00067806 | 0.0 | 0.11 Other | | 0.06131 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 1253729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253729 -410.32679 -410.32679 69.19264 -75.10874 -8.1470176 290.83368 -410.32679 0 1253800 -410.32727 -410.32727 -16.460935 -22.394531 -7.4805642 -19.50771 -410.32727 0 1253900 -410.32728 -410.32728 0.1726653 0.3244458 0.87531797 -0.68176786 -410.32728 0 1254000 -410.32728 -410.32728 1.0926719 1.1712067 1.8401962 0.26661286 -410.32728 0 1254100 -410.32728 -410.32728 0.14456011 0.042882814 -0.51862279 0.90942031 -410.32728 0 1254170 -410.32728 -410.32728 0.0039562597 0.0010266538 -0.0002732649 0.01111539 -410.32728 0 Loop time of 0.376615 on 1 procs for 441 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 = -410.326786014 -410.327284091 -410.327284091 Force two-norm initial, final = 0.273082 1.86001e-05 Force max component initial, final = 0.248832 9.50926e-06 Final line search alpha, max atom move = 1 9.50926e-06 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30692 | 0.30692 | 0.30692 | 0.0 | 81.49 Neigh | 0.020742 | 0.020742 | 0.020742 | 0.0 | 5.51 Comm | 0.012325 | 0.012325 | 0.012325 | 0.0 | 3.27 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.12 Other | | 0.03608 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 1254170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254170 -410.28024 -410.28024 132.01668 -161.04111 6.766152 550.325 -410.28024 0 1254200 -410.2817 -410.2817 8.6763394 4.0320844 10.493214 11.50372 -410.2817 0 1254300 -410.2818 -410.2818 -5.2348866 -5.3205904 -10.099748 -0.28432137 -410.2818 0 1254400 -410.2818 -410.2818 -1.3327401 -1.4414326 -0.843708 -1.7130797 -410.2818 0 1254500 -410.2818 -410.2818 -0.35830359 -0.40186212 -0.86091227 0.1878636 -410.2818 0 1254600 -410.2818 -410.2818 -0.10848622 -0.10581037 -0.18232097 -0.037327323 -410.2818 0 1254683 -410.2818 -410.2818 0.002888154 -0.007036674 0.026189401 -0.010488265 -410.2818 0 Loop time of 0.420873 on 1 procs for 513 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.280237982 -410.281798462 -410.281798462 Force two-norm initial, final = 0.517277 2.50711e-05 Force max component initial, final = 0.470874 2.24102e-05 Final line search alpha, max atom move = 1 2.24102e-05 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34424 | 0.34424 | 0.34424 | 0.0 | 81.79 Neigh | 0.022911 | 0.022911 | 0.022911 | 0.0 | 5.44 Comm | 0.013758 | 0.013758 | 0.013758 | 0.0 | 3.27 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00046849 | 0.00046849 | 0.00046849 | 0.0 | 0.11 Other | | 0.03941 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1254683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254683 -410.21802 -410.21802 176.18546 -227.04964 24.532515 731.0735 -410.21802 0 1254700 -410.22038 -410.22038 -30.466786 -49.42785 109.5248 -151.4973 -410.22038 0 1254800 -410.22067 -410.22067 6.7152979 2.7583273 5.398047 11.989519 -410.22067 0 1254900 -410.22067 -410.22067 -0.10172967 0.50485441 -0.092819169 -0.71722423 -410.22067 0 1255000 -410.22067 -410.22067 0.13747746 0.17224664 0.031198019 0.20898771 -410.22067 0 1255019 -410.22067 -410.22067 -0.010928045 -0.016483396 -0.010124816 -0.0061759233 -410.22067 0 Loop time of 0.290441 on 1 procs for 336 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.218023523 -410.220672137 -410.220672137 Force two-norm initial, final = 0.690304 2.14719e-05 Force max component initial, final = 0.625593 1.41105e-05 Final line search alpha, max atom move = 1 1.41105e-05 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22767 | 0.22767 | 0.22767 | 0.0 | 78.39 Neigh | 0.026479 | 0.026479 | 0.026479 | 0.0 | 9.12 Comm | 0.010252 | 0.010252 | 0.010252 | 0.0 | 3.53 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.10 Other | | 0.0257 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1255019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255019 -410.14695 -410.14695 206.10877 -259.95143 42.879928 835.39781 -410.14695 0 1255100 -410.15029 -410.15029 18.087214 26.320132 20.253899 7.6876113 -410.15029 0 1255200 -410.15032 -410.15032 -0.074336902 -0.75920938 -0.28166217 0.81786084 -410.15032 0 1255300 -410.15032 -410.15032 -0.60549752 -0.97604628 -0.17268753 -0.66775874 -410.15032 0 1255400 -410.15032 -410.15032 0.16125165 0.060254036 0.334606 0.088894921 -410.15032 0 1255500 -410.15032 -410.15032 -0.0043534516 -0.0049136116 0.0079982744 -0.016145018 -410.15032 0 1255600 -410.15032 -410.15032 -0.00015022425 -0.0025880241 -0.00034265041 0.0024800018 -410.15032 0 1255700 -410.15032 -410.15032 1.6419736e-05 1.6700994e-05 -1.5490233e-06 3.4107236e-05 -410.15032 0 1255800 -410.15032 -410.15032 6.6042457e-09 3.564909e-09 1.7851345e-08 -1.6035172e-09 -410.15032 0 1255834 -410.15032 -410.15032 -1.8058752e-08 -2.9947999e-08 -6.4727674e-09 -1.7755491e-08 -410.15032 0 Loop time of 0.662775 on 1 procs for 815 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 = -410.14695347 -410.150321984 -410.150321984 Force two-norm initial, final = 0.789449 3.0473e-11 Force max component initial, final = 0.714963 2.56414e-11 Final line search alpha, max atom move = 1 2.56414e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54816 | 0.54816 | 0.54816 | 0.0 | 82.71 Neigh | 0.027344 | 0.027344 | 0.027344 | 0.0 | 4.13 Comm | 0.021211 | 0.021211 | 0.021211 | 0.0 | 3.20 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.11 Other | | 0.06516 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1255834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255834 -410.07346 -410.07346 228.96617 -254.07725 57.539323 883.43642 -410.07346 0 1255900 -410.07706 -410.07706 16.563525 11.304319 23.268549 15.117708 -410.07706 0 1256000 -410.07709 -410.07709 -0.53222127 -0.46746704 -0.80239308 -0.32680369 -410.07709 0 1256100 -410.07709 -410.07709 -0.27570618 0.32798904 -0.76782885 -0.38727874 -410.07709 0 1256200 -410.07709 -410.07709 -0.0018284677 -0.0014501548 -0.00089283722 -0.003142411 -410.07709 0 1256300 -410.07709 -410.07709 -0.0010074034 -0.00082729192 -0.0014046818 -0.00079023639 -410.07709 0 1256400 -410.07709 -410.07709 -5.3299342e-09 -1.6580825e-07 -1.5712577e-07 3.0694421e-07 -410.07709 0 1256483 -410.07709 -410.07709 -9.5009291e-09 -1.6263263e-08 1.0556676e-08 -2.27962e-08 -410.07709 0 Loop time of 0.532766 on 1 procs for 649 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 = -410.073460586 -410.077092635 -410.077092635 Force two-norm initial, final = 0.829409 2.75774e-11 Force max component initial, final = 0.756198 1.95092e-11 Final line search alpha, max atom move = 1 1.95092e-11 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44127 | 0.44127 | 0.44127 | 0.0 | 82.83 Neigh | 0.021748 | 0.021748 | 0.021748 | 0.0 | 4.08 Comm | 0.017289 | 0.017289 | 0.017289 | 0.0 | 3.25 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.02 Modify | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.11 Other | | 0.05174 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 1256483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256483 -410.00322 -410.00322 244.71433 -215.22542 65.220445 884.14796 -410.00322 0 1256500 -410.0063 -410.0063 38.88088 34.780272 32.440407 49.421961 -410.0063 0 1256600 -410.00669 -410.00669 -2.3182498 -1.5163009 -1.3185144 -4.119934 -410.00669 0 1256700 -410.00669 -410.00669 1.2738064 0.89395922 1.4717726 1.4556873 -410.00669 0 1256800 -410.00669 -410.00669 -0.026665266 0.23386455 -0.8613179 0.54745755 -410.00669 0 1256900 -410.00669 -410.00669 0.0046179121 0.016478208 0.0046670799 -0.0072915513 -410.00669 0 1256984 -410.00669 -410.00669 0.0014375807 0.006025876 -0.001224353 -0.00048878083 -410.00669 0 Loop time of 0.403773 on 1 procs for 501 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.003216414 -410.006691959 -410.006691959 Force two-norm initial, final = 0.820175 1.06388e-05 Force max component initial, final = 0.756947 5.16102e-06 Final line search alpha, max atom move = 1 5.16102e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33117 | 0.33117 | 0.33117 | 0.0 | 82.02 Neigh | 0.019989 | 0.019989 | 0.019989 | 0.0 | 4.95 Comm | 0.01346 | 0.01346 | 0.01346 | 0.0 | 3.33 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.11 Other | | 0.03862 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1256984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256984 -409.94063 -409.94063 249.83893 -151.57653 65.210383 835.88293 -409.94063 0 1257000 -409.94326 -409.94326 -29.820865 -36.863651 -37.626308 -14.972635 -409.94326 0 1257100 -409.94361 -409.94361 -3.778142 -12.938945 0.66217426 0.94234504 -409.94361 0 1257200 -409.94361 -409.94361 -0.040538696 -0.092940939 -0.0032554234 -0.025419724 -409.94361 0 1257259 -409.94361 -409.94361 0.05112589 0.045078782 0.04226752 0.066031366 -409.94361 0 Loop time of 0.240287 on 1 procs for 275 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.940634517 -409.943613421 -409.943613421 Force two-norm initial, final = 0.764688 0.000104882 Force max component initial, final = 0.715773 5.65361e-05 Final line search alpha, max atom move = 1 5.65361e-05 Iterations, force evaluations = 275 550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18487 | 0.18487 | 0.18487 | 0.0 | 76.94 Neigh | 0.024826 | 0.024826 | 0.024826 | 0.0 | 10.33 Comm | 0.0083733 | 0.0083733 | 0.0083733 | 0.0 | 3.48 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.03 Modify | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.11 Other | | 0.02189 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 1257259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257259 -409.88845 -409.88845 239.51565 -80.614224 59.265369 739.8958 -409.88845 0 1257300 -409.89063 -409.89063 -18.66317 -28.340898 -7.5300367 -20.118575 -409.89063 0 1257400 -409.89072 -409.89072 -0.027640109 2.8875094 -0.2999338 -2.6704959 -409.89072 0 1257500 -409.89072 -409.89072 0.039818118 -0.057447993 0.41164202 -0.23473967 -409.89072 0 1257600 -409.89072 -409.89072 0.03470144 0.078056142 0.0040693964 0.021978783 -409.89072 0 1257700 -409.89072 -409.89072 0.0011129023 0.00040462949 0.0003325673 0.00260151 -409.89072 0 1257800 -409.89072 -409.89072 0.0001404036 0.0019878279 -0.0034388326 0.0018722155 -409.89072 0 1257900 -409.89072 -409.89072 0.00091587957 0.00089206516 0.00062127441 0.0012342991 -409.89072 0 1258000 -409.89072 -409.89072 1.2009534e-06 2.0349526e-06 1.5260954e-06 4.1812325e-08 -409.89072 0 1258052 -409.89072 -409.89072 -2.3384533e-08 -2.9863014e-08 -3.7241672e-08 -3.0489141e-09 -409.89072 0 Loop time of 0.635634 on 1 procs for 793 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.888453757 -409.890718188 -409.890718188 Force two-norm initial, final = 0.669192 9.8818e-11 Force max component initial, final = 0.633714 3.19038e-11 Final line search alpha, max atom move = 1 3.19038e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52511 | 0.52511 | 0.52511 | 0.0 | 82.61 Neigh | 0.027485 | 0.027485 | 0.027485 | 0.0 | 4.32 Comm | 0.020666 | 0.020666 | 0.020666 | 0.0 | 3.25 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.03 Modify | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.11 Other | | 0.06154 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 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 : 1258052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258052 -409.84781 -409.84781 205.65076 -34.682475 46.484812 605.14996 -409.84781 0 1258100 -409.84926 -409.84926 2.8376218 1.8071416 5.8148577 0.89086608 -409.84926 0 1258200 -409.84929 -409.84929 -2.3228688 -3.0936479 -0.3121692 -3.5627893 -409.84929 0 1258300 -409.84929 -409.84929 -2.0251156 -2.0160028 1.0140806 -5.0734246 -409.84929 0 1258400 -409.84929 -409.84929 -1.0791136 -2.0165234 -0.16129459 -1.0595227 -409.84929 0 1258500 -409.84929 -409.84929 0.053834782 0.31472644 0.094385986 -0.24760808 -409.84929 0 1258600 -409.84929 -409.84929 0.032515801 0.023698718 0.059164686 0.014684 -409.84929 0 1258700 -409.84929 -409.84929 0.0051643855 0.001237364 0.0072889799 0.0069668125 -409.84929 0 1258800 -409.84929 -409.84929 -0.00037556612 -0.00039197312 -0.00039312527 -0.00034159998 -409.84929 0 1258857 -409.84929 -409.84929 -1.4861699e-07 -3.952441e-07 -3.6557696e-07 3.1497011e-07 -409.84929 0 Loop time of 0.623983 on 1 procs for 805 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.847806537 -409.849287955 -409.849287955 Force two-norm initial, final = 0.543975 6.98613e-10 Force max component initial, final = 0.518413 3.3867e-10 Final line search alpha, max atom move = 1 3.3867e-10 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52355 | 0.52355 | 0.52355 | 0.0 | 83.90 Neigh | 0.018368 | 0.018368 | 0.018368 | 0.0 | 2.94 Comm | 0.019952 | 0.019952 | 0.019952 | 0.0 | 3.20 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00071621 | 0.00071621 | 0.00071621 | 0.0 | 0.11 Other | | 0.06125 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 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 : 1258857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258857 -409.81889 -409.81889 150.71839 -25.83813 29.502121 448.49118 -409.81889 0 1258900 -409.81965 -409.81965 -26.473509 -38.404893 -9.1750501 -31.840584 -409.81965 0 1259000 -409.81968 -409.81968 0.93924733 0.88392982 -0.51921153 2.4530237 -409.81968 0 1259100 -409.81968 -409.81968 0.3644101 0.67307509 0.27807134 0.14208388 -409.81968 0 1259200 -409.81968 -409.81968 0.14563124 0.029147339 0.18494125 0.22280514 -409.81968 0 1259300 -409.81968 -409.81968 0.0057916726 0.0063455418 0.0052271258 0.0058023502 -409.81968 0 1259400 -409.81968 -409.81968 0.00027217902 0.00031167607 0.00021860499 0.00028625601 -409.81968 0 1259424 -409.81968 -409.81968 9.9453549e-06 7.4934144e-06 3.4337095e-06 1.8908941e-05 -409.81968 0 Loop time of 0.441555 on 1 procs for 567 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 = -409.818894787 -409.819678298 -409.819678298 Force two-norm initial, final = 0.401604 2.11255e-08 Force max component initial, final = 0.384278 1.62009e-08 Final line search alpha, max atom move = 1 1.62009e-08 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36751 | 0.36751 | 0.36751 | 0.0 | 83.23 Neigh | 0.017394 | 0.017394 | 0.017394 | 0.0 | 3.94 Comm | 0.013972 | 0.013972 | 0.013972 | 0.0 | 3.16 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.03 Modify | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.11 Other | | 0.04206 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 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 : 1259424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259424 -409.80202 -409.80202 93.645136 -21.847433 15.461569 287.32127 -409.80202 0 1259500 -409.80231 -409.80231 -3.005529 -3.4333284 -4.3589888 -1.2242697 -409.80231 0 1259600 -409.80231 -409.80231 -0.15863065 0.027965097 -0.85631559 0.35245853 -409.80231 0 1259700 -409.80231 -409.80231 -0.031986101 -0.180067 0.0014658611 0.082642834 -409.80231 0 1259800 -409.80231 -409.80231 -0.053572949 -0.061901865 -0.042336294 -0.056480688 -409.80231 0 1259900 -409.80231 -409.80231 0.00036237611 0.0044187537 -0.0093888741 0.0060572487 -409.80231 0 1260000 -409.80231 -409.80231 -0.00010681648 -0.00011747688 -0.00024115763 3.8185058e-05 -409.80231 0 1260100 -409.80231 -409.80231 -2.4896508e-05 -1.5336231e-05 -3.2664891e-05 -2.6688402e-05 -409.80231 0 1260200 -409.80231 -409.80231 1.0323097e-08 2.3869345e-08 1.0680258e-09 6.0319209e-09 -409.80231 0 1260208 -409.80231 -409.80231 -1.1073741e-09 -1.8901814e-09 4.6826831e-10 -1.9002091e-09 -409.80231 0 Loop time of 0.591065 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 = -409.802019074 -409.802312604 -409.802312604 Force two-norm initial, final = 0.255802 7.35401e-12 Force max component initial, final = 0.246217 1.62831e-12 Final line search alpha, max atom move = 1 1.62831e-12 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49758 | 0.49758 | 0.49758 | 0.0 | 84.18 Neigh | 0.016525 | 0.016525 | 0.016525 | 0.0 | 2.80 Comm | 0.018463 | 0.018463 | 0.018463 | 0.0 | 3.12 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.11 Other | | 0.05771 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 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 : 1260208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260208 -409.79778 -409.79778 49.838372 11.133036 7.2706176 131.11146 -409.79778 0 1260300 -409.79783 -409.79783 0.95800095 2.2812349 5.5355514 -4.9427835 -409.79783 0 1260400 -409.79783 -409.79783 0.9389324 0.053139011 1.2849611 1.4786971 -409.79783 0 1260500 -409.79783 -409.79783 0.28174966 0.28634699 0.18807037 0.37083164 -409.79783 0 1260600 -409.79783 -409.79783 0.14649283 0.17349426 0.15465425 0.11132998 -409.79783 0 1260700 -409.79783 -409.79783 0.0068467593 0.011182696 0.0096025683 -0.00024498671 -409.79783 0 1260800 -409.79783 -409.79783 0.00020450094 0.00037500285 8.7377067e-05 0.0001511229 -409.79783 0 1260900 -409.79783 -409.79783 2.4471387e-06 2.232551e-06 2.4689163e-06 2.6399488e-06 -409.79783 0 1261000 -409.79783 -409.79783 7.4595851e-09 -3.5945282e-08 -5.2033662e-08 1.103577e-07 -409.79783 0 1261046 -409.79783 -409.79783 3.1227388e-11 -2.4820794e-10 1.9566222e-09 -1.6147321e-09 -409.79783 0 Loop time of 0.635093 on 1 procs for 838 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 = -409.797780795 -409.79782921 -409.79782921 Force two-norm initial, final = 0.115309 5.76543e-12 Force max component initial, final = 0.112364 1.67693e-12 Final line search alpha, max atom move = 1 1.67693e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54524 | 0.54524 | 0.54524 | 0.0 | 85.85 Neigh | 0.006089 | 0.006089 | 0.006089 | 0.0 | 0.96 Comm | 0.019476 | 0.019476 | 0.019476 | 0.0 | 3.07 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.12 Other | | 0.06334 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 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 : 1261046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261046 -409.80624 -409.80624 8.54923 51.583684 0.65994398 -26.595938 -409.80624 0 1261100 -409.80627 -409.80627 -0.77708126 -2.0416857 0.38261212 -0.67217024 -409.80627 0 1261200 -409.80627 -409.80627 -0.85762312 -0.41140945 -0.21537954 -1.9460804 -409.80627 0 1261300 -409.80627 -409.80627 -0.53510867 -1.4897631 0.023349705 -0.13891263 -409.80627 0 1261400 -409.80627 -409.80627 -0.31294021 -0.2824964 -0.3336662 -0.32265802 -409.80627 0 1261500 -409.80627 -409.80627 0.003439023 -0.087157272 -0.061406943 0.15888128 -409.80627 0 1261600 -409.80627 -409.80627 -0.001607852 -0.016372273 -0.002420452 0.013969169 -409.80627 0 1261700 -409.80627 -409.80627 -9.7871778e-05 -0.0015497009 -0.00089287247 0.002148958 -409.80627 0 1261800 -409.80627 -409.80627 -1.7238085e-07 -4.4207815e-06 3.0185332e-06 8.8510573e-07 -409.80627 0 1261862 -409.80627 -409.80627 -2.6088709e-07 -2.1044555e-07 -2.3122289e-07 -3.4099283e-07 -409.80627 0 Loop time of 0.608799 on 1 procs for 816 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 = -409.806235149 -409.806270796 -409.806270796 Force two-norm initial, final = 0.0571455 4.00994e-10 Force max component initial, final = 0.0442096 2.92251e-10 Final line search alpha, max atom move = 1 2.92251e-10 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.525 | 0.525 | 0.525 | 0.0 | 86.23 Neigh | 0.0035193 | 0.0035193 | 0.0035193 | 0.0 | 0.58 Comm | 0.018732 | 0.018732 | 0.018732 | 0.0 | 3.08 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.03 Modify | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 0.12 Other | | 0.06065 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 1261862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261862 -409.82654 -409.82654 -49.646281 59.101245 -10.016938 -198.02315 -409.82654 0 1261900 -409.8268 -409.8268 2.7519576 2.8388838 -9.3790401 14.796029 -409.8268 0 1262000 -409.82681 -409.82681 1.7099516 1.9649486 0.16610166 2.9988044 -409.82681 0 1262100 -409.82681 -409.82681 0.033428819 -0.030607544 0.22773939 -0.09684539 -409.82681 0 1262200 -409.82681 -409.82681 0.046442759 0.11644373 -0.092437429 0.11532198 -409.82681 0 1262300 -409.82681 -409.82681 0.00064056924 0.0055475174 -0.0034362373 -0.00018957238 -409.82681 0 1262400 -409.82681 -409.82681 -0.00018420686 -0.00011309919 -0.00013691432 -0.00030260706 -409.82681 0 1262500 -409.82681 -409.82681 5.7540262e-10 -2.3126522e-07 -5.1595469e-07 7.4894611e-07 -409.82681 0 1262600 -409.82681 -409.82681 -8.538646e-08 -6.6823936e-08 -1.4479097e-07 -4.4544472e-08 -409.82681 0 1262628 -409.82681 -409.82681 -8.1747732e-09 -2.2188267e-08 -1.0408289e-08 8.0722363e-09 -409.82681 0 Loop time of 0.580307 on 1 procs for 766 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 = -409.826535884 -409.826807199 -409.826807199 Force two-norm initial, final = 0.190858 2.47283e-11 Force max component initial, final = 0.169715 1.90147e-11 Final line search alpha, max atom move = 1 1.90147e-11 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49322 | 0.49322 | 0.49322 | 0.0 | 84.99 Neigh | 0.011172 | 0.011172 | 0.011172 | 0.0 | 1.93 Comm | 0.018472 | 0.018472 | 0.018472 | 0.0 | 3.18 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.03 Modify | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 0.11 Other | | 0.05666 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 1262628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262628 -409.85785 -409.85785 -122.43541 41.599267 -26.285605 -382.6199 -409.85785 0 1262700 -409.85862 -409.85862 6.3123534 1.1273008 3.5453613 14.264398 -409.85862 0 1262800 -409.85864 -409.85864 1.0969294 -1.9223496 3.6581336 1.5550043 -409.85864 0 1262900 -409.85864 -409.85864 0.33812485 0.34349771 0.24545835 0.42541849 -409.85864 0 1263000 -409.85864 -409.85864 0.030481467 0.27172587 0.18755951 -0.36784098 -409.85864 0 1263100 -409.85864 -409.85864 0.00092617506 0.0025848612 0.0007514815 -0.00055781751 -409.85864 0 1263200 -409.85864 -409.85864 2.1799179e-05 2.5846054e-05 1.8812084e-05 2.07394e-05 -409.85864 0 1263300 -409.85864 -409.85864 6.5341623e-09 -2.308286e-08 3.4901659e-08 7.7836876e-09 -409.85864 0 1263342 -409.85864 -409.85864 1.1927812e-08 1.8806899e-08 9.7248541e-09 7.2516825e-09 -409.85864 0 Loop time of 0.562968 on 1 procs for 714 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.857854676 -409.858641791 -409.858641791 Force two-norm initial, final = 0.349879 2.70392e-11 Force max component initial, final = 0.327906 1.6115e-11 Final line search alpha, max atom move = 1 1.6115e-11 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46749 | 0.46749 | 0.46749 | 0.0 | 83.04 Neigh | 0.020641 | 0.020641 | 0.020641 | 0.0 | 3.67 Comm | 0.01827 | 0.01827 | 0.01827 | 0.0 | 3.25 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.02 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.11 Other | | 0.05581 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 1263342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263342 -409.90017 -409.90017 -186.64302 43.736151 -42.251034 -561.41418 -409.90017 0 1263400 -409.90167 -409.90167 -9.713393 -6.4501892 -11.132342 -11.557648 -409.90167 0 1263500 -409.9017 -409.9017 -1.5178247 -0.87794928 -3.3156354 -0.3598895 -409.9017 0 1263600 -409.90171 -409.90171 1.4282361 1.9921311 1.3962248 0.8963523 -409.90171 0 1263700 -409.90171 -409.90171 -0.62285668 0.17242941 -4.229161 2.1881616 -409.90171 0 1263800 -409.90171 -409.90171 -0.031549118 -0.17603532 0.037012308 0.044375657 -409.90171 0 1263900 -409.90171 -409.90171 0.16950782 0.23289779 -0.047942783 0.32356844 -409.90171 0 1264000 -409.90171 -409.90171 0.012715366 0.0031859148 0.040823988 -0.0058638063 -409.90171 0 1264100 -409.90171 -409.90171 -0.0011607356 -0.0053676583 0.0025406115 -0.00065516012 -409.90171 0 1264200 -409.90171 -409.90171 3.427254e-07 9.4633018e-07 -4.6118905e-07 5.4303506e-07 -409.90171 0 1264300 -409.90171 -409.90171 2.9329806e-08 9.4777345e-10 3.7850559e-08 4.9191084e-08 -409.90171 0 1264343 -409.90171 -409.90171 -6.8190792e-09 -6.3159574e-09 -4.1023181e-09 -1.0038962e-08 -409.90171 0 Loop time of 0.778657 on 1 procs for 1001 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.900172268 -409.901707141 -409.901707141 Force two-norm initial, final = 0.508145 1.34389e-11 Force max component initial, final = 0.481076 8.60288e-12 Final line search alpha, max atom move = 1 8.60288e-12 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64969 | 0.64969 | 0.64969 | 0.0 | 83.44 Neigh | 0.025657 | 0.025657 | 0.025657 | 0.0 | 3.30 Comm | 0.025119 | 0.025119 | 0.025119 | 0.0 | 3.23 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.03 Modify | 0.00085855 | 0.00085855 | 0.00085855 | 0.0 | 0.11 Other | | 0.07711 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 1264343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264343 -409.95358 -409.95358 -226.55209 81.941696 -51.744953 -709.853 -409.95358 0 1264400 -409.9559 -409.9559 -0.76269908 -5.1120701 -1.5026266 4.3265995 -409.9559 0 1264500 -409.95594 -409.95594 1.1828837 0.8780402 2.0509346 0.61967626 -409.95594 0 1264600 -409.95594 -409.95594 1.4544395 1.5441907 1.3345283 1.4845996 -409.95594 0 1264700 -409.95594 -409.95594 -0.43600362 -0.87923839 0.38083762 -0.80961009 -409.95594 0 1264773 -409.95594 -409.95594 -0.0050945461 0.094975377 0.011592734 -0.12185175 -409.95594 0 Loop time of 0.366503 on 1 procs for 430 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 = -409.953577091 -409.955936763 -409.955936763 Force two-norm initial, final = 0.642293 0.000162958 Force max component initial, final = 0.608165 0.000104406 Final line search alpha, max atom move = 1 0.000104406 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29808 | 0.29808 | 0.29808 | 0.0 | 81.33 Neigh | 0.019877 | 0.019877 | 0.019877 | 0.0 | 5.42 Comm | 0.012071 | 0.012071 | 0.012071 | 0.0 | 3.29 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.12 Other | | 0.03595 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1264773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264773 -410.017 -410.017 -243.61161 135.55793 -54.855224 -811.53754 -410.017 0 1264800 -410.01989 -410.01989 -41.752712 -29.33753 -62.330683 -33.589924 -410.01989 0 1264900 -410.02007 -410.02007 3.7837192 4.7579588 1.8171487 4.77605 -410.02007 0 1265000 -410.02007 -410.02007 -0.48539516 -0.6683458 -2.8017315 2.0138918 -410.02007 0 1265100 -410.02007 -410.02007 0.06838721 0.18342723 -0.16962255 0.19135695 -410.02007 0 1265200 -410.02007 -410.02007 0.00030235586 2.2312884e-05 -0.00044148754 0.0013262422 -410.02007 0 1265300 -410.02007 -410.02007 2.5042184e-07 -4.8889506e-07 2.5617072e-07 9.8398985e-07 -410.02007 0 1265400 -410.02007 -410.02007 2.3215984e-09 -8.4556455e-09 -1.7027062e-09 1.7123147e-08 -410.02007 0 1265435 -410.02007 -410.02007 1.9774686e-08 2.1745556e-09 2.2515364e-08 3.4634139e-08 -410.02007 0 Loop time of 0.506299 on 1 procs for 662 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 = -410.016996751 -410.020072761 -410.020072761 Force two-norm initial, final = 0.738295 3.76875e-11 Force max component initial, final = 0.695136 2.96706e-11 Final line search alpha, max atom move = 1 2.96706e-11 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41512 | 0.41512 | 0.41512 | 0.0 | 81.99 Neigh | 0.023855 | 0.023855 | 0.023855 | 0.0 | 4.71 Comm | 0.01686 | 0.01686 | 0.01686 | 0.0 | 3.33 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.11 Other | | 0.04979 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1265435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265435 -410.0876 -410.0876 -245.08131 179.61428 -53.426849 -861.43136 -410.0876 0 1265500 -410.0911 -410.0911 -48.043716 -126.00573 2.7159645 -20.841378 -410.0911 0 1265600 -410.09113 -410.09113 -2.8446634 -4.3684446 -3.2408449 -0.92470055 -410.09113 0 1265700 -410.09113 -410.09113 -0.61284916 -2.2487474 -0.31408004 0.72427996 -410.09113 0 1265800 -410.09113 -410.09113 0.063366626 0.056756244 0.075465257 0.057878376 -410.09113 0 1265900 -410.09113 -410.09113 -7.8852784e-05 -0.020885173 0.0031348568 0.017513758 -410.09113 0 1266000 -410.09113 -410.09113 -2.021447e-05 -0.00016384915 5.6373615e-05 4.6832125e-05 -410.09113 0 1266100 -410.09113 -410.09113 -2.1142441e-05 -4.7705999e-05 -7.3265283e-05 5.754396e-05 -410.09113 0 1266200 -410.09113 -410.09113 -3.3533504e-08 1.1239883e-07 -4.1582439e-07 2.0282504e-07 -410.09113 0 1266244 -410.09113 -410.09113 1.9900243e-09 3.9049178e-09 5.5852501e-10 1.5066301e-09 -410.09113 0 Loop time of 0.603937 on 1 procs for 809 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.087602168 -410.09113162 -410.09113162 Force two-norm initial, final = 0.789317 8.69827e-12 Force max component initial, final = 0.737707 3.34268e-12 Final line search alpha, max atom move = 1 3.34268e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50216 | 0.50216 | 0.50216 | 0.0 | 83.15 Neigh | 0.022559 | 0.022559 | 0.022559 | 0.0 | 3.74 Comm | 0.019743 | 0.019743 | 0.019743 | 0.0 | 3.27 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.03 Modify | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.11 Other | | 0.05862 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 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 : 1266244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266244 -410.16087 -410.16087 -233.52656 208.19518 -47.628895 -861.14595 -410.16087 0 1266300 -410.16439 -410.16439 -2.513525 -3.5141063 3.6108534 -7.637322 -410.16439 0 1266400 -410.16447 -410.16447 2.2555109 -2.8894086 8.0720276 1.5839137 -410.16447 0 1266500 -410.16448 -410.16448 0.29422593 -0.21399968 0.76417081 0.33250666 -410.16448 0 1266600 -410.16448 -410.16448 -0.0010703446 -0.027437494 -0.030061097 0.054287558 -410.16448 0 1266700 -410.16448 -410.16448 -5.599569e-05 -1.2345035e-05 4.6892255e-05 -0.00020253429 -410.16448 0 1266800 -410.16448 -410.16448 3.931022e-08 2.6898449e-08 3.2709141e-08 5.832307e-08 -410.16448 0 1266840 -410.16448 -410.16448 4.3450172e-09 2.612781e-09 1.9452603e-09 8.4770102e-09 -410.16448 0 Loop time of 0.463348 on 1 procs for 596 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.160868953 -410.164475416 -410.164475416 Force two-norm initial, final = 0.794487 1.09845e-11 Force max component initial, final = 0.7373 7.25938e-12 Final line search alpha, max atom move = 1 7.25938e-12 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38004 | 0.38004 | 0.38004 | 0.0 | 82.02 Neigh | 0.022243 | 0.022243 | 0.022243 | 0.0 | 4.80 Comm | 0.01544 | 0.01544 | 0.01544 | 0.0 | 3.33 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.02 Modify | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.13 Other | | 0.04493 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 49 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1266840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266840 -410.23096 -410.23096 -212.17108 213.08283 -39.970075 -809.626 -410.23096 0 1266900 -410.23414 -410.23414 16.3923 16.153558 8.4616391 24.561703 -410.23414 0 1267000 -410.23419 -410.23419 0.91699371 -1.4496251 7.6959815 -3.4953752 -410.23419 0 1267100 -410.23419 -410.23419 1.5014469 2.8803259 1.1912586 0.43275603 -410.23419 0 1267200 -410.23419 -410.23419 -0.27955393 -0.47431326 -0.56319889 0.19885036 -410.23419 0 1267300 -410.23419 -410.23419 0.029040253 -0.074898172 0.071147023 0.090871906 -410.23419 0 1267400 -410.23419 -410.23419 -0.030667405 -0.035250268 0.0019033214 -0.058655267 -410.23419 0 1267500 -410.23419 -410.23419 -0.0021423146 0.00043234662 -0.00077378956 -0.0060855009 -410.23419 0 1267559 -410.23419 -410.23419 -2.620224e-05 0.00030772332 0.00032184305 -0.00070817309 -410.23419 0 Loop time of 0.570862 on 1 procs for 719 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 = -410.230963811 -410.23419211 -410.23419211 Force two-norm initial, final = 0.750161 1.11874e-06 Force max component initial, final = 0.693047 6.06334e-07 Final line search alpha, max atom move = 1 6.06334e-07 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46232 | 0.46232 | 0.46232 | 0.0 | 80.99 Neigh | 0.034472 | 0.034472 | 0.034472 | 0.0 | 6.04 Comm | 0.018948 | 0.018948 | 0.018948 | 0.0 | 3.32 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.04 Modify | 0.00064993 | 0.00064993 | 0.00064993 | 0.0 | 0.11 Other | | 0.05425 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 Neighbor list builds = 90 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1267559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267559 -410.29118 -410.29118 -180.87976 186.55771 -33.533404 -695.66359 -410.29118 0 1267600 -410.29348 -410.29348 -21.510259 -33.924622 -32.202477 1.5963212 -410.29348 0 1267700 -410.29356 -410.29356 -3.8779246 -5.0287936 -5.1988208 -1.4061593 -410.29356 0 1267800 -410.29356 -410.29356 -0.25454367 -0.22579048 0.20198741 -0.73982793 -410.29356 0 1267900 -410.29356 -410.29356 -0.11921392 0.12357674 -0.26210695 -0.21911156 -410.29356 0 1268000 -410.29356 -410.29356 -0.0052191272 0.0019602796 -0.0095507682 -0.0080668929 -410.29356 0 1268100 -410.29356 -410.29356 -0.00019089825 -0.00029149427 0.0017352833 -0.0020164837 -410.29356 0 1268200 -410.29356 -410.29356 -4.7662324e-05 -0.00029840344 0.00031663313 -0.00016121667 -410.29356 0 1268300 -410.29356 -410.29356 -8.0515178e-07 5.5972122e-07 4.8879323e-06 -7.8631089e-06 -410.29356 0 1268385 -410.29356 -410.29356 6.9302871e-09 1.5857534e-09 1.7989946e-08 1.2151618e-09 -410.29356 0 Loop time of 0.605619 on 1 procs for 826 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.291179045 -410.293557431 -410.293557431 Force two-norm initial, final = 0.644673 1.81061e-11 Force max component initial, final = 0.595385 1.53949e-11 Final line search alpha, max atom move = 1 1.53949e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51072 | 0.51072 | 0.51072 | 0.0 | 84.33 Neigh | 0.01452 | 0.01452 | 0.01452 | 0.0 | 2.40 Comm | 0.019444 | 0.019444 | 0.019444 | 0.0 | 3.21 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.03 Modify | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.11 Other | | 0.06009 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3726 ave 3726 max 3726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 39 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 : 1268385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268385 -410.33459 -410.33459 -136.01789 127.76994 -29.550003 -506.27362 -410.33459 0 1268400 -410.33568 -410.33568 11.158289 12.170356 36.806934 -15.502424 -410.33568 0 1268500 -410.33583 -410.33583 -1.0561731 0.66300719 3.3525464 -7.1840729 -410.33583 0 1268600 -410.33583 -410.33583 0.29120837 0.40701759 0.15380488 0.31280264 -410.33583 0 1268700 -410.33583 -410.33583 -0.19187024 -0.087157307 -0.28915904 -0.19929437 -410.33583 0 1268800 -410.33583 -410.33583 0.28597067 0.23224333 0.30629467 0.31937401 -410.33583 0 1268900 -410.33583 -410.33583 0.00058999913 0.00014085075 0.0012366794 0.0003924672 -410.33583 0 1269000 -410.33583 -410.33583 4.3993403e-06 -2.2098035e-05 -0.000197373 0.00023266906 -410.33583 0 1269100 -410.33583 -410.33583 1.5429091e-08 8.5113605e-08 1.6865745e-07 -2.0748379e-07 -410.33583 0 1269200 -410.33583 -410.33583 2.7616691e-09 1.5231807e-08 4.4541233e-09 -1.1400923e-08 -410.33583 0 1269238 -410.33583 -410.33583 8.1296447e-09 1.077624e-08 -8.7793094e-09 2.2392003e-08 -410.33583 0 Loop time of 0.632002 on 1 procs for 853 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 = -410.334587374 -410.335829625 -410.335829625 Force two-norm initial, final = 0.467109 2.37595e-11 Force max component initial, final = 0.433229 1.91641e-11 Final line search alpha, max atom move = 1 1.91641e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5308 | 0.5308 | 0.5308 | 0.0 | 83.99 Neigh | 0.016897 | 0.016897 | 0.016897 | 0.0 | 2.67 Comm | 0.020988 | 0.020988 | 0.020988 | 0.0 | 3.32 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.03 Modify | 0.00072742 | 0.00072742 | 0.00072742 | 0.0 | 0.12 Other | | 0.06243 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 1269238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269238 -410.35528 -410.35528 -74.081724 46.274371 -24.376408 -244.14313 -410.35528 0 1269300 -410.35556 -410.35556 3.7172878 12.440562 -1.0907184 -0.1979802 -410.35556 0 1269400 -410.35557 -410.35557 0.36698861 1.1632091 0.62418812 -0.68643144 -410.35557 0 1269500 -410.35557 -410.35557 2.9388035 4.3567948 2.3969155 2.0627002 -410.35557 0 1269600 -410.35557 -410.35557 0.048754777 0.26742858 -0.095269784 -0.025894462 -410.35557 0 1269700 -410.35557 -410.35557 0.0096001261 0.0016469324 0.011631998 0.015521448 -410.35557 0 1269800 -410.35557 -410.35557 -6.1185151e-05 -8.7679376e-05 -7.1720765e-05 -2.4155312e-05 -410.35557 0 1269900 -410.35557 -410.35557 6.490631e-07 7.1718913e-07 8.3611297e-07 3.938872e-07 -410.35557 0 1270000 -410.35557 -410.35557 -6.318577e-08 -7.1427185e-08 -4.8620828e-08 -6.9509298e-08 -410.35557 0 1270005 -410.35557 -410.35557 3.1270238e-08 3.1043016e-08 3.5922464e-08 2.6845234e-08 -410.35557 0 Loop time of 0.571607 on 1 procs for 767 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 = -410.355276641 -410.355570495 -410.355570495 Force two-norm initial, final = 0.22308 4.79178e-11 Force max component initial, final = 0.208894 3.07347e-11 Final line search alpha, max atom move = 1 3.07347e-11 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47553 | 0.47553 | 0.47553 | 0.0 | 83.19 Neigh | 0.019819 | 0.019819 | 0.019819 | 0.0 | 3.47 Comm | 0.018815 | 0.018815 | 0.018815 | 0.0 | 3.29 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.11 Other | | 0.05667 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 1270005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270005 -410.3501 -410.3501 1.0496569 -43.934379 -13.661361 60.744711 -410.3501 0 1270100 -410.35017 -410.35017 3.2131865 4.3900162 2.2977933 2.95175 -410.35017 0 1270200 -410.35017 -410.35017 1.5445887 2.4506628 1.2116321 0.97147115 -410.35017 0 1270300 -410.35017 -410.35017 1.0658654 -0.28272627 1.5983401 1.8819823 -410.35017 0 1270400 -410.35017 -410.35017 0.99823888 1.8527904 1.0242116 0.11771463 -410.35017 0 1270500 -410.35017 -410.35017 -0.00089631131 -0.012845717 -0.020803475 0.030960258 -410.35017 0 1270600 -410.35017 -410.35017 -0.00016286841 0.00083447339 0.00054338182 -0.0018664604 -410.35017 0 1270700 -410.35017 -410.35017 -0.00035887686 -0.00038070794 -0.00033840429 -0.00035751835 -410.35017 0 1270800 -410.35017 -410.35017 3.7044396e-08 5.3952376e-08 7.8136263e-08 -2.0955449e-08 -410.35017 0 1270900 -410.35017 -410.35017 7.1022317e-10 -6.6786806e-09 1.0196409e-08 -1.3870592e-09 -410.35017 0 1270929 -410.35017 -410.35017 5.2200649e-10 -1.7591077e-11 1.8065525e-09 -2.2294196e-10 -410.35017 0 Loop time of 0.690116 on 1 procs for 924 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.35010168 -410.350169992 -410.350169992 Force two-norm initial, final = 0.0736346 1.93967e-12 Force max component initial, final = 0.0519714 1.54564e-12 Final line search alpha, max atom move = 1 1.54564e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5936 | 0.5936 | 0.5936 | 0.0 | 86.01 Neigh | 0.0024939 | 0.0024939 | 0.0024939 | 0.0 | 0.36 Comm | 0.021943 | 0.021943 | 0.021943 | 0.0 | 3.18 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.03 Modify | 0.00087738 | 0.00087738 | 0.00087738 | 0.0 | 0.13 Other | | 0.07101 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1270929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270929 -410.32002 -410.32002 75.82306 -131.31516 2.7985986 355.98574 -410.32002 0 1271000 -410.32071 -410.32071 -1.987856 -20.283833 5.8348883 8.485377 -410.32071 0 1271100 -410.32072 -410.32072 -0.018820161 -0.28139609 0.0016462555 0.22328936 -410.32072 0 1271200 -410.32072 -410.32072 -0.036408746 0.55865694 -0.12955862 -0.53832456 -410.32072 0 1271300 -410.32072 -410.32072 0.01231816 -0.026142494 0.0053792813 0.057717693 -410.32072 0 1271400 -410.32072 -410.32072 2.2782616e-05 -0.0022331149 -0.001574173 0.0038756357 -410.32072 0 1271500 -410.32072 -410.32072 -1.8452722e-05 -0.00026149746 3.6749136e-05 0.00016939016 -410.32072 0 1271600 -410.32072 -410.32072 -3.2422539e-06 -4.0933932e-06 -2.2753495e-06 -3.3580191e-06 -410.32072 0 1271700 -410.32072 -410.32072 4.6559033e-10 2.3861246e-08 -2.2626386e-09 -2.0201837e-08 -410.32072 0 1271776 -410.32072 -410.32072 4.4211726e-09 1.4871547e-08 3.1089699e-09 -4.7169993e-09 -410.32072 0 Loop time of 0.663485 on 1 procs for 847 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 = -410.320015509 -410.320715937 -410.320715937 Force two-norm initial, final = 0.342343 1.4962e-11 Force max component initial, final = 0.304572 1.27263e-11 Final line search alpha, max atom move = 1 1.27263e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56051 | 0.56051 | 0.56051 | 0.0 | 84.48 Neigh | 0.013776 | 0.013776 | 0.013776 | 0.0 | 2.08 Comm | 0.021049 | 0.021049 | 0.021049 | 0.0 | 3.17 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0.00083756 | 0.00083756 | 0.00083756 | 0.0 | 0.13 Other | | 0.06715 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 1271776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271776 -410.26974 -410.26974 136.50542 -204.74806 23.450325 590.81398 -410.26974 0 1271800 -410.27137 -410.27137 -29.945793 -13.018667 -43.523585 -33.295125 -410.27137 0 1271900 -410.27152 -410.27152 -2.0745728 -4.2057337 -3.5120994 1.4941147 -410.27152 0 1272000 -410.27152 -410.27152 0.83216544 1.8233074 0.23768274 0.43550612 -410.27152 0 1272100 -410.27152 -410.27152 0.31383826 0.481298 -0.93571518 1.395932 -410.27152 0 1272200 -410.27152 -410.27152 -0.00021791382 -0.00065769139 -0.0015714532 0.0015754031 -410.27152 0 1272263 -410.27152 -410.27152 0.0002602439 0.0002500823 0.00025968588 0.00027096353 -410.27152 0 Loop time of 0.39847 on 1 procs for 487 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.269741689 -410.271517346 -410.271517346 Force two-norm initial, final = 0.563358 3.90572e-07 Force max component initial, final = 0.505516 2.31802e-07 Final line search alpha, max atom move = 1 2.31802e-07 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32316 | 0.32316 | 0.32316 | 0.0 | 81.10 Neigh | 0.02284 | 0.02284 | 0.02284 | 0.0 | 5.73 Comm | 0.013377 | 0.013377 | 0.013377 | 0.0 | 3.36 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.03 Modify | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.11 Other | | 0.03855 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1272263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272263 -410.20594 -410.20594 178.60728 -253.01322 45.306503 743.52855 -410.20594 0 1272300 -410.20853 -410.20853 -23.726154 27.33566 3.5013501 -102.01547 -410.20853 0 1272400 -410.20867 -410.20867 -0.13295417 2.9566719 -4.924906 1.5693716 -410.20867 0 1272500 -410.20867 -410.20867 -0.71182486 -0.49087439 -1.3827294 -0.26187081 -410.20867 0 1272600 -410.20867 -410.20867 -0.0013039408 -0.0060236642 0.00044104177 0.0016708 -410.20867 0 1272700 -410.20867 -410.20867 -3.6875426e-06 -5.8150902e-06 -7.5249027e-06 2.2773652e-06 -410.20867 0 1272751 -410.20867 -410.20867 1.6202222e-08 1.4961985e-08 8.8418449e-09 2.4802838e-08 -410.20867 0 Loop time of 0.381538 on 1 procs for 488 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 = -410.205936287 -410.208669188 -410.208669188 Force two-norm initial, final = 0.708587 8.25887e-11 Force max component initial, final = 0.63625 2.12199e-11 Final line search alpha, max atom move = 1 2.12199e-11 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3071 | 0.3071 | 0.3071 | 0.0 | 80.49 Neigh | 0.024506 | 0.024506 | 0.024506 | 0.0 | 6.42 Comm | 0.012817 | 0.012817 | 0.012817 | 0.0 | 3.36 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.13 Other | | 0.03654 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 1272751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272751 -410.13544 -410.13544 207.66724 -267.26411 63.611073 826.65476 -410.13544 0 1272800 -410.13865 -410.13865 -2.1414241 -3.0991248 1.2963658 -4.6215133 -410.13865 0 1272900 -410.13871 -410.13871 -3.6392002 -3.4828711 -7.3024047 -0.13232473 -410.13871 0 1273000 -410.13872 -410.13872 -5.277978 -8.8830031 3.311003 -10.261934 -410.13872 0 1273100 -410.13872 -410.13872 0.03361436 -0.08454823 -0.20869263 0.39408394 -410.13872 0 1273200 -410.13872 -410.13872 2.5501566e-05 -8.6367043e-05 -6.6436132e-05 0.00022930787 -410.13872 0 1273300 -410.13872 -410.13872 1.8147165e-07 -4.382829e-06 9.731845e-07 3.9540594e-06 -410.13872 0 1273398 -410.13872 -410.13872 -1.5318107e-08 -2.1494856e-08 -1.4996806e-08 -9.4626577e-09 -410.13872 0 Loop time of 0.536644 on 1 procs for 647 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 = -410.135440476 -410.138724575 -410.138724575 Force two-norm initial, final = 0.784682 2.66799e-11 Force max component initial, final = 0.70748 1.84038e-11 Final line search alpha, max atom move = 1 1.84038e-11 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43349 | 0.43349 | 0.43349 | 0.0 | 80.78 Neigh | 0.032463 | 0.032463 | 0.032463 | 0.0 | 6.05 Comm | 0.018239 | 0.018239 | 0.018239 | 0.0 | 3.40 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.11 Other | | 0.05175 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 Neighbor list builds = 87 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1273398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273398 -410.18487 -410.18487 -196.42245 -37.908744 11.774697 -563.13332 -410.18487 0 1273400 -410.18497 -410.18497 -54.571349 -98.571116 -102.54527 37.402341 -410.18497 0 1273500 -410.18638 -410.18638 3.4658213 4.2218353 3.9893201 2.1863086 -410.18638 0 1273600 -410.18639 -410.18639 0.11596537 0.075892548 0.25063159 0.021371991 -410.18639 0 1273700 -410.18639 -410.18639 0.018633903 0.07506268 -0.089541205 0.070380235 -410.18639 0 1273800 -410.18639 -410.18639 -0.00049298528 0.00052661411 -0.0023342868 0.00032871682 -410.18639 0 1273804 -410.18639 -410.18639 0.0025190634 0.0016762695 0.0009696143 0.0049113065 -410.18639 0 Loop time of 0.318187 on 1 procs for 406 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 = -410.184870966 -410.186385732 -410.186385732 Force two-norm initial, final = 0.507852 4.55356e-06 Force max component initial, final = 0.482028 4.2043e-06 Final line search alpha, max atom move = 1 4.2043e-06 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25858 | 0.25858 | 0.25858 | 0.0 | 81.27 Neigh | 0.01875 | 0.01875 | 0.01875 | 0.0 | 5.89 Comm | 0.010567 | 0.010567 | 0.010567 | 0.0 | 3.32 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.03 Modify | 0.00037265 | 0.00037265 | 0.00037265 | 0.0 | 0.12 Other | | 0.02983 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 1273804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273804 -410.11586 -410.11586 213.68936 -261.75276 102.16977 800.65106 -410.11586 0 1273900 -410.11888 -410.11888 -1.688168 -1.8678269 3.1847797 -6.3814568 -410.11888 0 1274000 -410.11888 -410.11888 1.4856066 -0.45665588 0.87364725 4.0398285 -410.11888 0 1274100 -410.11888 -410.11888 0.57227322 1.2735199 -0.032024526 0.4753243 -410.11888 0 1274200 -410.11888 -410.11888 0.23216808 0.38149652 0.08372448 0.23128324 -410.11888 0 1274300 -410.11888 -410.11888 0.00097616099 0.0010134201 0.00016499514 0.0017500678 -410.11888 0 1274400 -410.11888 -410.11888 4.5699317e-05 5.9064006e-05 3.190434e-05 4.6129606e-05 -410.11888 0 1274500 -410.11888 -410.11888 -9.7901136e-08 -1.096904e-07 3.29793e-07 -5.1380601e-07 -410.11888 0 1274600 -410.11888 -410.11888 1.1130752e-09 2.4246559e-09 -4.1841701e-09 5.0987399e-09 -410.11888 0 1274630 -410.11888 -410.11888 -1.427019e-09 -1.2080267e-08 -8.3508305e-10 8.6342931e-09 -410.11888 0 Loop time of 0.64454 on 1 procs for 826 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 = -410.115855384 -410.118882536 -410.118882536 Force two-norm initial, final = 0.763251 1.29807e-11 Force max component initial, final = 0.685228 1.0343e-11 Final line search alpha, max atom move = 1 1.0343e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53553 | 0.53553 | 0.53553 | 0.0 | 83.09 Neigh | 0.022927 | 0.022927 | 0.022927 | 0.0 | 3.56 Comm | 0.02124 | 0.02124 | 0.02124 | 0.0 | 3.30 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.0007906 | 0.0007906 | 0.0007906 | 0.0 | 0.12 Other | | 0.06391 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1274630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274630 -410.05144 -410.05144 228.71775 -213.98763 102.22851 797.91238 -410.05144 0 1274700 -410.05427 -410.05427 -5.5439017 8.8320808 -4.8631443 -20.600642 -410.05427 0 1274800 -410.0543 -410.0543 2.2743436 3.4132282 3.9722272 -0.56242456 -410.0543 0 1274900 -410.0543 -410.0543 0.40662175 0.88430541 -0.032597864 0.36815772 -410.0543 0 1275000 -410.0543 -410.0543 0.046195218 0.044890322 0.061567979 0.032127353 -410.0543 0 1275100 -410.0543 -410.0543 -0.019378177 -0.039841668 0.035908439 -0.054201301 -410.0543 0 1275200 -410.0543 -410.0543 -0.00012481719 -0.00036926429 0.00032935268 -0.00033453996 -410.0543 0 1275300 -410.0543 -410.0543 -4.2867858e-07 2.5508736e-06 -1.5811166e-06 -2.2557927e-06 -410.0543 0 1275370 -410.0543 -410.0543 5.69257e-06 5.5017207e-06 5.3655105e-06 6.2104787e-06 -410.0543 0 Loop time of 0.586207 on 1 procs for 740 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.051437358 -410.054300748 -410.054300748 Force two-norm initial, final = 0.74779 8.47563e-09 Force max component initial, final = 0.683 5.3153e-09 Final line search alpha, max atom move = 1 5.3153e-09 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48044 | 0.48044 | 0.48044 | 0.0 | 81.96 Neigh | 0.02836 | 0.02836 | 0.02836 | 0.0 | 4.84 Comm | 0.019525 | 0.019525 | 0.019525 | 0.0 | 3.33 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.03 Modify | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 0.12 Other | | 0.05705 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 1275370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275370 -409.99459 -409.99459 235.92276 -136.146 96.09946 747.8148 -409.99459 0 1275400 -409.99685 -409.99685 75.408789 104.72391 40.49167 81.010789 -409.99685 0 1275500 -409.99699 -409.99699 -0.44884469 -4.0835238 -2.1791603 4.91615 -409.99699 0 1275600 -409.99699 -409.99699 -0.0091139044 0.030706024 -0.049398713 -0.0086490238 -409.99699 0 1275700 -409.99699 -409.99699 -0.0033683788 -0.0061325489 -0.0018984937 -0.0020740938 -409.99699 0 1275800 -409.99699 -409.99699 -5.5574784e-08 5.5137456e-07 -8.3458363e-07 1.1648472e-07 -409.99699 0 1275890 -409.99699 -409.99699 -1.6994436e-08 -5.3810084e-09 -1.8684491e-08 -2.6917808e-08 -409.99699 0 Loop time of 0.425578 on 1 procs for 520 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 = -409.994585736 -409.996992776 -409.996992776 Force two-norm initial, final = 0.687456 2.96964e-11 Force max component initial, final = 0.640237 2.30431e-11 Final line search alpha, max atom move = 1 2.30431e-11 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34861 | 0.34861 | 0.34861 | 0.0 | 81.91 Neigh | 0.019955 | 0.019955 | 0.019955 | 0.0 | 4.69 Comm | 0.014026 | 0.014026 | 0.014026 | 0.0 | 3.30 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.11 Other | | 0.04241 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 53 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 : 1275890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275890 -409.94799 -409.94799 226.22661 -57.101373 83.939564 651.84164 -409.94799 0 1275900 -409.94944 -409.94944 -8.5967622 -42.393467 163.02354 -146.42036 -409.94944 0 1276000 -409.94976 -409.94976 -1.3794382 -1.0143281 -1.6744198 -1.4495667 -409.94976 0 1276100 -409.94976 -409.94976 0.97635881 0.67764102 2.1831647 0.068270756 -409.94976 0 1276200 -409.94976 -409.94976 0.17599297 0.23929127 0.30357904 -0.014891387 -409.94976 0 1276300 -409.94976 -409.94976 -0.59922781 -0.72119879 -0.51457063 -0.561914 -409.94976 0 1276400 -409.94976 -409.94976 0.00016243746 8.3352612e-05 0.00022333535 0.00018062442 -409.94976 0 1276500 -409.94976 -409.94976 3.7540381e-07 -4.3167587e-07 1.2536994e-06 3.041879e-07 -409.94976 0 1276538 -409.94976 -409.94976 1.5260334e-08 -2.4854038e-09 3.5559537e-08 1.2706868e-08 -409.94976 0 Loop time of 0.503776 on 1 procs for 648 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 = -409.94799141 -409.949761583 -409.949761583 Force two-norm initial, final = 0.591147 4.34801e-11 Force max component initial, final = 0.55818 3.04558e-11 Final line search alpha, max atom move = 1 3.04558e-11 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41943 | 0.41943 | 0.41943 | 0.0 | 83.26 Neigh | 0.019036 | 0.019036 | 0.019036 | 0.0 | 3.78 Comm | 0.016156 | 0.016156 | 0.016156 | 0.0 | 3.21 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.03 Modify | 0.0005703 | 0.0005703 | 0.0005703 | 0.0 | 0.11 Other | | 0.04844 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 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 : 1276538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276538 -409.9129 -409.9129 189.47614 -14.86169 64.390389 518.89973 -409.9129 0 1276600 -409.91397 -409.91397 -17.914295 -14.53122 -34.468661 -4.7430043 -409.91397 0 1276700 -409.91399 -409.91399 1.7897959 -0.57122123 2.7848858 3.1557231 -409.91399 0 1276800 -409.91399 -409.91399 0.20894051 -0.079303178 0.3022945 0.40383022 -409.91399 0 1276900 -409.91399 -409.91399 -0.18703036 -0.11100528 -0.26498721 -0.1850986 -409.91399 0 1277000 -409.91399 -409.91399 0.019232889 0.020241017 0.033608031 0.0038496187 -409.91399 0 1277100 -409.91399 -409.91399 1.9804009e-06 4.1439188e-05 -1.1050532e-05 -2.4447454e-05 -409.91399 0 1277200 -409.91399 -409.91399 3.105985e-08 4.0547033e-07 -1.8535859e-07 -1.2693219e-07 -409.91399 0 1277257 -409.91399 -409.91399 -4.563572e-09 1.6790353e-08 -1.5426597e-08 -1.5054473e-08 -409.91399 0 Loop time of 0.553326 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 = -409.912904837 -409.913990255 -409.913990255 Force two-norm initial, final = 0.467629 2.94802e-11 Force max component initial, final = 0.444425 1.43833e-11 Final line search alpha, max atom move = 1 1.43833e-11 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46105 | 0.46105 | 0.46105 | 0.0 | 83.32 Neigh | 0.02056 | 0.02056 | 0.02056 | 0.0 | 3.72 Comm | 0.017811 | 0.017811 | 0.017811 | 0.0 | 3.22 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.03 Modify | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.11 Other | | 0.05312 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 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 : 1277257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277257 -409.88974 -409.88974 132.00215 -10.902535 40.793 366.11599 -409.88974 0 1277300 -409.89022 -409.89022 6.0144627 9.5468747 -4.5445844 13.041098 -409.89022 0 1277400 -409.89025 -409.89025 0.81960005 -0.24417785 1.6721252 1.0308528 -409.89025 0 1277500 -409.89025 -409.89025 0.51074735 -0.35729964 1.1130354 0.77650626 -409.89025 0 1277600 -409.89025 -409.89025 0.1841233 0.12986742 0.25878758 0.16371489 -409.89025 0 1277700 -409.89025 -409.89025 0.0082031118 0.073627255 0.029606712 -0.078624632 -409.89025 0 1277800 -409.89025 -409.89025 5.7023578e-05 0.00022473443 -2.6199507e-05 -2.7464194e-05 -409.89025 0 1277900 -409.89025 -409.89025 1.3668319e-05 9.7069313e-06 1.6458941e-05 1.4839087e-05 -409.89025 0 1277955 -409.89025 -409.89025 -2.5559612e-06 -1.4512929e-06 -3.589643e-06 -2.6269478e-06 -409.89025 0 Loop time of 0.569229 on 1 procs for 698 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 = -409.889740911 -409.890247082 -409.890247082 Force two-norm initial, final = 0.327925 4.11876e-09 Force max component initial, final = 0.31362 3.07531e-09 Final line search alpha, max atom move = 1 3.07531e-09 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47325 | 0.47325 | 0.47325 | 0.0 | 83.14 Neigh | 0.021329 | 0.021329 | 0.021329 | 0.0 | 3.75 Comm | 0.018005 | 0.018005 | 0.018005 | 0.0 | 3.16 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00063777 | 0.00063777 | 0.00063777 | 0.0 | 0.11 Other | | 0.05588 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 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 : 1277955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277955 -409.8788 -409.8788 76.844882 -1.0312326 20.083419 211.48246 -409.8788 0 1278000 -409.87893 -409.87893 -1.1345903 3.4758968 -1.5581329 -5.3215347 -409.87893 0 1278100 -409.87894 -409.87894 -0.12008213 -0.20659286 0.040712994 -0.19436653 -409.87894 0 1278200 -409.87894 -409.87894 -0.30112615 -0.44579623 -0.18282832 -0.27475391 -409.87894 0 1278300 -409.87894 -409.87894 -0.18770984 -0.27833959 -0.13266918 -0.15212076 -409.87894 0 1278400 -409.87894 -409.87894 -0.0020372382 0.0078200976 -0.037043593 0.023111781 -409.87894 0 1278500 -409.87894 -409.87894 5.8822406e-05 0.000534116 3.6693261e-05 -0.00039434204 -409.87894 0 Loop time of 0.433362 on 1 procs for 545 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.878796812 -409.878939849 -409.878939849 Force two-norm initial, final = 0.187163 5.76225e-07 Force max component initial, final = 0.181179 4.57616e-07 Final line search alpha, max atom move = 1 4.57616e-07 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36551 | 0.36551 | 0.36551 | 0.0 | 84.34 Neigh | 0.01139 | 0.01139 | 0.01139 | 0.0 | 2.63 Comm | 0.013671 | 0.013671 | 0.013671 | 0.0 | 3.15 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.02 Modify | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 0.11 Other | | 0.04222 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 1278500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278500 -409.88028 -409.88028 31.894043 32.071207 3.7202138 59.890709 -409.88028 0 1278600 -409.8803 -409.8803 1.1783225 0.59702271 2.284568 0.65337687 -409.8803 0 1278700 -409.8803 -409.8803 0.080250422 0.15240017 -0.15578865 0.24413974 -409.8803 0 1278778 -409.8803 -409.8803 0.00064921012 0.0018912626 -0.0041660822 0.0042224499 -409.8803 0 Loop time of 0.20005 on 1 procs for 278 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 = -409.880284144 -409.880298233 -409.880298233 Force two-norm initial, final = 0.0599248 6.12987e-06 Force max component initial, final = 0.0513122 3.61764e-06 Final line search alpha, max atom move = 1 3.61764e-06 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17242 | 0.17242 | 0.17242 | 0.0 | 86.19 Neigh | 0.0024815 | 0.0024815 | 0.0024815 | 0.0 | 1.24 Comm | 0.0060561 | 0.0060561 | 0.0060561 | 0.0 | 3.03 Output | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.02 Modify | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.10 Other | | 0.01886 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1278778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278778 -409.89386 -409.89386 -21.570173 49.316271 -13.662409 -100.36438 -409.89386 0 1278800 -409.89397 -409.89397 5.3432362 19.436672 -0.25502331 -3.1519398 -409.89397 0 1278900 -409.89398 -409.89398 2.9315493 5.1233902 -0.7445644 4.4158221 -409.89398 0 1279000 -409.89398 -409.89398 0.48935363 1.7282603 0.9020873 -1.1622867 -409.89398 0 1279100 -409.89398 -409.89398 0.62672059 -0.07459292 1.1478779 0.80687674 -409.89398 0 1279200 -409.89398 -409.89398 0.029522288 0.031608045 0.04165778 0.015301039 -409.89398 0 1279300 -409.89398 -409.89398 0.00094858497 0.00082066229 0.0016272557 0.00039783696 -409.89398 0 1279400 -409.89398 -409.89398 1.2779428e-05 3.0873452e-05 -4.7046782e-05 5.4511615e-05 -409.89398 0 1279500 -409.89398 -409.89398 1.1019814e-06 9.9141788e-07 1.3022938e-06 1.0122326e-06 -409.89398 0 1279563 -409.89398 -409.89398 -4.1146916e-08 -8.1581116e-08 -1.2867247e-08 -2.8992384e-08 -409.89398 0 Loop time of 0.60284 on 1 procs for 785 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.8938614 -409.893978513 -409.893978513 Force two-norm initial, final = 0.1083 8.21005e-11 Force max component initial, final = 0.0859906 6.98937e-11 Final line search alpha, max atom move = 1 6.98937e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51415 | 0.51415 | 0.51415 | 0.0 | 85.29 Neigh | 0.0086823 | 0.0086823 | 0.0086823 | 0.0 | 1.44 Comm | 0.018683 | 0.018683 | 0.018683 | 0.0 | 3.10 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.03 Modify | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 0.12 Other | | 0.06043 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 1279563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279563 -409.91887 -409.91887 -91.344771 34.888283 -35.119596 -273.803 -409.91887 0 1279600 -409.91934 -409.91934 16.559135 23.839549 6.7284673 19.10939 -409.91934 0 1279700 -409.91935 -409.91935 -0.78295704 -2.5471443 1.1013322 -0.90305903 -409.91935 0 1279800 -409.91935 -409.91935 0.35040929 0.56932796 0.18415154 0.29774836 -409.91935 0 1279900 -409.91935 -409.91935 -0.0001805853 -0.00022164808 0.00017621015 -0.00049631796 -409.91935 0 1280000 -409.91935 -409.91935 2.2795475e-08 -8.0557756e-08 1.7538021e-07 -2.6436024e-08 -409.91935 0 1280100 -409.91935 -409.91935 1.9061699e-08 9.1054056e-09 3.4430137e-10 4.7735391e-08 -409.91935 0 1280113 -409.91935 -409.91935 -1.1920224e-09 -5.5517421e-09 5.8331494e-10 1.39236e-09 -409.91935 0 Loop time of 0.439868 on 1 procs for 550 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 = -409.918870405 -409.919350236 -409.919350236 Force two-norm initial, final = 0.255771 7.07785e-12 Force max component initial, final = 0.234584 4.75598e-12 Final line search alpha, max atom move = 1 4.75598e-12 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36511 | 0.36511 | 0.36511 | 0.0 | 83.01 Neigh | 0.017727 | 0.017727 | 0.017727 | 0.0 | 4.03 Comm | 0.014045 | 0.014045 | 0.014045 | 0.0 | 3.19 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.03 Modify | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.10 Other | | 0.04241 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 1280113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280113 -409.95497 -409.95497 -156.33048 31.528577 -56.199048 -444.32098 -409.95497 0 1280200 -409.95603 -409.95603 1.1699524 1.976613 2.3090741 -0.77583008 -409.95603 0 1280300 -409.95604 -409.95604 -0.53418901 0.43867937 -1.7288301 -0.31241627 -409.95604 0 1280400 -409.95604 -409.95604 -0.30666904 1.0008688 -0.54477794 -1.376098 -409.95604 0 1280500 -409.95604 -409.95604 0.52140319 0.71683205 0.74447608 0.10290145 -409.95604 0 1280525 -409.95604 -409.95604 -0.0036799709 0.019232871 -0.019710671 -0.010562112 -409.95604 0 Loop time of 0.325119 on 1 procs for 412 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 = -409.954965055 -409.956039043 -409.956039043 Force two-norm initial, final = 0.407135 7.28531e-05 Force max component initial, final = 0.380644 1.68834e-05 Final line search alpha, max atom move = 1 1.68834e-05 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26632 | 0.26632 | 0.26632 | 0.0 | 81.91 Neigh | 0.017456 | 0.017456 | 0.017456 | 0.0 | 5.37 Comm | 0.01107 | 0.01107 | 0.01107 | 0.0 | 3.40 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.12 Other | | 0.0298 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 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 : 1280525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280525 -410.00185 -410.00185 -195.94946 71.809621 -70.607271 -589.05074 -410.00185 0 1280600 -410.00361 -410.00361 -3.6284878 -25.648949 12.597479 2.1660063 -410.00361 0 1280700 -410.00362 -410.00362 -1.9440273 -1.3734656 -1.1181118 -3.3405046 -410.00362 0 1280800 -410.00362 -410.00362 -0.075271964 1.8854142 -0.96543713 -1.145793 -410.00362 0 1280900 -410.00362 -410.00362 -0.0031049854 -0.11728575 -0.074662603 0.1826334 -410.00362 0 1281000 -410.00362 -410.00362 0.00054307366 4.7837097e-05 0.00086653039 0.00071485348 -410.00362 0 1281100 -410.00362 -410.00362 3.9134499e-05 4.5350203e-05 4.1595042e-05 3.0458253e-05 -410.00362 0 1281200 -410.00362 -410.00362 -1.4713974e-07 -4.1240791e-07 1.1803239e-07 -1.4704369e-07 -410.00362 0 1281202 -410.00362 -410.00362 -1.1106386e-08 3.659547e-08 1.9658213e-08 -8.9572843e-08 -410.00362 0 Loop time of 0.547685 on 1 procs for 677 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.00185373 -410.00362049 -410.00362049 Force two-norm initial, final = 0.53854 1.06335e-10 Force max component initial, final = 0.504559 7.67303e-11 Final line search alpha, max atom move = 1 7.67303e-11 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45652 | 0.45652 | 0.45652 | 0.0 | 83.35 Neigh | 0.018644 | 0.018644 | 0.018644 | 0.0 | 3.40 Comm | 0.018044 | 0.018044 | 0.018044 | 0.0 | 3.29 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.12 Other | | 0.05369 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 1281202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281202 -410.05836 -410.05836 -212.18911 135.30094 -78.341291 -693.52698 -410.05836 0 1281300 -410.06074 -410.06074 -2.4891767 16.063939 27.254093 -50.785562 -410.06074 0 1281400 -410.06076 -410.06076 -0.0019498013 2.6382169 -1.6342799 -1.0097864 -410.06076 0 1281500 -410.06076 -410.06076 -0.070317052 0.82507087 -1.0653237 0.029301657 -410.06076 0 1281600 -410.06076 -410.06076 -0.0091274304 0.20605757 -0.45175867 0.21831881 -410.06076 0 1281700 -410.06076 -410.06076 0.00053311627 0.012598097 -0.015913154 0.0049144059 -410.06076 0 1281800 -410.06076 -410.06076 1.8513307e-05 6.9286499e-05 2.4724878e-05 -3.8471457e-05 -410.06076 0 1281900 -410.06076 -410.06076 8.9989024e-06 7.9452957e-05 -8.8831804e-05 3.6375554e-05 -410.06076 0 1282000 -410.06076 -410.06076 5.6560683e-09 -1.0019876e-07 6.9510912e-08 4.7656049e-08 -410.06076 0 1282018 -410.06076 -410.06076 3.1181589e-09 1.0792597e-07 -1.0732445e-08 -8.783905e-08 -410.06076 0 Loop time of 0.646705 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 = -410.058360133 -410.060758513 -410.060758513 Force two-norm initial, final = 0.63861 1.20322e-10 Force max component initial, final = 0.593942 9.23982e-11 Final line search alpha, max atom move = 1 9.23982e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52195 | 0.52195 | 0.52195 | 0.0 | 80.71 Neigh | 0.04232 | 0.04232 | 0.04232 | 0.0 | 6.54 Comm | 0.021463 | 0.021463 | 0.021463 | 0.0 | 3.32 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 0.11 Other | | 0.0601 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 108 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1282018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282018 -410.12181 -410.12181 -216.15312 187.73127 -82.916047 -753.27459 -410.12181 0 1282100 -410.12462 -410.12462 10.18266 18.388012 6.6880352 5.4719344 -410.12462 0 1282200 -410.12465 -410.12465 -3.7504913 0.53147961 -0.32904837 -11.453905 -410.12465 0 1282300 -410.12465 -410.12465 -2.2429103 -4.3066404 -2.5401933 0.11810276 -410.12465 0 1282400 -410.12465 -410.12465 -0.72773389 -1.4677096 -0.81341458 0.097922511 -410.12465 0 1282500 -410.12465 -410.12465 -0.12196851 -0.12628206 -0.068632184 -0.17099129 -410.12465 0 1282600 -410.12465 -410.12465 -0.0258112 -0.015243172 -0.028541761 -0.033648667 -410.12465 0 1282700 -410.12465 -410.12465 -0.0046541676 -0.0068598207 -9.6705717e-05 -0.0070059764 -410.12465 0 1282800 -410.12465 -410.12465 1.5613771e-06 1.5991829e-06 1.4868277e-06 1.5981207e-06 -410.12465 0 1282900 -410.12465 -410.12465 1.0343404e-08 2.6450291e-08 3.8460229e-09 7.3389949e-10 -410.12465 0 1282913 -410.12465 -410.12465 -2.537607e-08 -2.7822477e-08 -3.0012662e-08 -1.8293071e-08 -410.12465 0 Loop time of 0.724083 on 1 procs for 895 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 = -410.121813567 -410.124651019 -410.124651019 Force two-norm initial, final = 0.700218 5.54669e-11 Force max component initial, final = 0.644984 2.56938e-11 Final line search alpha, max atom move = 1 2.56938e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59726 | 0.59726 | 0.59726 | 0.0 | 82.48 Neigh | 0.033874 | 0.033874 | 0.033874 | 0.0 | 4.68 Comm | 0.023405 | 0.023405 | 0.023405 | 0.0 | 3.23 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.03 Modify | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.11 Other | | 0.06857 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 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 : 1282913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282913 -410.188 -410.188 -211.23197 217.98303 -84.611606 -767.06735 -410.188 0 1283000 -410.19093 -410.19093 -1.874917 -6.2645616 12.912963 -12.273153 -410.19093 0 1283100 -410.19096 -410.19096 0.4980146 2.2436619 -1.0494303 0.2998122 -410.19096 0 1283200 -410.19096 -410.19096 0.31235955 -0.13921478 0.23529612 0.84099732 -410.19096 0 1283300 -410.19096 -410.19096 -0.010521538 -0.069706185 -0.048587481 0.086729053 -410.19096 0 1283400 -410.19096 -410.19096 0.00055248466 -0.0098731738 -0.0079678955 0.019498523 -410.19096 0 1283500 -410.19096 -410.19096 -0.00015935738 0.00052302151 -0.0005347511 -0.00046634255 -410.19096 0 1283600 -410.19096 -410.19096 1.8434832e-05 8.4502422e-06 -1.4517474e-05 6.1371728e-05 -410.19096 0 1283700 -410.19096 -410.19096 6.6517901e-08 2.0591886e-07 3.857046e-08 -4.4935617e-08 -410.19096 0 1283764 -410.19096 -410.19096 -3.0012949e-09 -2.6338841e-09 -1.0978592e-08 4.6085919e-09 -410.19096 0 Loop time of 0.661492 on 1 procs for 851 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.187995431 -410.190957497 -410.190957497 Force two-norm initial, final = 0.7184 1.27748e-11 Force max component initial, final = 0.656666 9.39714e-12 Final line search alpha, max atom move = 1 9.39714e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55841 | 0.55841 | 0.55841 | 0.0 | 84.42 Neigh | 0.016811 | 0.016811 | 0.016811 | 0.0 | 2.54 Comm | 0.020678 | 0.020678 | 0.020678 | 0.0 | 3.13 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.11 Other | | 0.0647 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 1283764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283764 -410.2513 -410.2513 -192.29034 230.3521 -80.197233 -727.02589 -410.2513 0 1283800 -410.25382 -410.25382 1.0191181 34.17258 5.9813229 -37.096549 -410.25382 0 1283900 -410.25395 -410.25395 -0.45522219 -1.6011467 -0.25064326 0.48612341 -410.25395 0 1284000 -410.25395 -410.25395 -1.6206744 -0.32540495 -1.4634896 -3.0731286 -410.25395 0 1284100 -410.25395 -410.25395 -0.020699609 -0.03312007 -0.019828972 -0.0091497845 -410.25395 0 1284200 -410.25395 -410.25395 -9.0266891e-05 -0.00013347156 -4.5501509e-05 -9.1827607e-05 -410.25395 0 1284300 -410.25395 -410.25395 2.112729e-09 7.0334055e-09 1.4847856e-09 -2.1800041e-09 -410.25395 0 1284400 -410.25395 -410.25395 -2.7215298e-08 -4.0026835e-08 -1.4960425e-08 -2.6658635e-08 -410.25395 0 1284420 -410.25395 -410.25395 3.4358814e-09 7.1493145e-09 -2.0334942e-10 3.3616791e-09 -410.25395 0 Loop time of 0.51481 on 1 procs for 656 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.251295255 -410.253948927 -410.253948927 Force two-norm initial, final = 0.685745 7.30488e-12 Force max component initial, final = 0.622271 6.11663e-12 Final line search alpha, max atom move = 1 6.11663e-12 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42346 | 0.42346 | 0.42346 | 0.0 | 82.26 Neigh | 0.026145 | 0.026145 | 0.026145 | 0.0 | 5.08 Comm | 0.016668 | 0.016668 | 0.016668 | 0.0 | 3.24 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.11 Other | | 0.04786 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 1284420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284420 -410.30492 -410.30492 -155.06302 221.53594 -68.976534 -617.74846 -410.30492 0 1284500 -410.30675 -410.30675 6.2505715 7.8984592 31.249749 -20.396493 -410.30675 0 1284600 -410.30681 -410.30681 -0.57687861 -2.2311931 -1.9718205 2.4723778 -410.30681 0 1284700 -410.30681 -410.30681 -0.19034352 -0.16840877 0.2693301 -0.67195187 -410.30681 0 1284800 -410.30681 -410.30681 -0.017768328 -0.009219 -0.032206093 -0.011879891 -410.30681 0 1284866 -410.30681 -410.30681 0.0028285862 0.0051430834 -0.00078253157 0.0041252068 -410.30681 0 Loop time of 0.369564 on 1 procs for 446 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 = -410.304921249 -410.306807405 -410.306807405 Force two-norm initial, final = 0.588464 5.8024e-06 Force max component initial, final = 0.528651 4.39963e-06 Final line search alpha, max atom move = 1 4.39963e-06 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29135 | 0.29135 | 0.29135 | 0.0 | 78.84 Neigh | 0.030381 | 0.030381 | 0.030381 | 0.0 | 8.22 Comm | 0.012285 | 0.012285 | 0.012285 | 0.0 | 3.32 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.10 Other | | 0.03508 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 1284866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284866 -410.34159 -410.34159 -97.752709 186.69426 -53.094194 -426.8582 -410.34159 0 1284900 -410.34241 -410.34241 -20.299676 -12.572457 -4.8454081 -43.481161 -410.34241 0 1285000 -410.34247 -410.34247 0.12317531 0.029985429 0.12170182 0.21783868 -410.34247 0 1285100 -410.34247 -410.34247 0.22914837 0.12732718 0.74177268 -0.18165476 -410.34247 0 1285200 -410.34247 -410.34247 0.11093855 0.14883168 0.19530077 -0.01131679 -410.34247 0 1285300 -410.34247 -410.34247 0.0010383241 -0.0083229254 0.0077647587 0.0036731389 -410.34247 0 1285400 -410.34247 -410.34247 1.5200631e-05 0.00015237462 -0.00022134595 0.00011457322 -410.34247 0 1285500 -410.34247 -410.34247 1.2220514e-07 -2.2318174e-07 -3.4917833e-07 9.3897549e-07 -410.34247 0 1285600 -410.34247 -410.34247 -4.1654773e-09 -5.5976362e-09 -8.9237889e-09 2.0249934e-09 -410.34247 0 1285604 -410.34247 -410.34247 -9.0079028e-09 -1.1051148e-08 -9.5729777e-09 -6.3995827e-09 -410.34247 0 Loop time of 0.598295 on 1 procs for 738 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 = -410.341592771 -410.342471407 -410.342471407 Force two-norm initial, final = 0.41634 1.72259e-11 Force max component initial, final = 0.365245 9.45331e-12 Final line search alpha, max atom move = 1 9.45331e-12 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50339 | 0.50339 | 0.50339 | 0.0 | 84.14 Neigh | 0.016412 | 0.016412 | 0.016412 | 0.0 | 2.74 Comm | 0.019499 | 0.019499 | 0.019499 | 0.0 | 3.26 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00066805 | 0.00066805 | 0.00066805 | 0.0 | 0.11 Other | | 0.05818 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 1285604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285604 -410.35515 -410.35515 -24.867281 123.94166 -36.609488 -161.93401 -410.35515 0 1285700 -410.35528 -410.35528 4.0048403 0.24480195 3.7990749 7.9706441 -410.35528 0 1285800 -410.35529 -410.35529 1.1761171 0.83186598 3.0963274 -0.39984202 -410.35529 0 1285900 -410.35529 -410.35529 1.8026466 2.3087492 3.506481 -0.40729021 -410.35529 0 1286000 -410.35529 -410.35529 -0.21946605 -0.20236947 -0.21384458 -0.24218409 -410.35529 0 1286100 -410.35529 -410.35529 -0.021737977 -0.066054145 -0.0097325184 0.010572733 -410.35529 0 1286200 -410.35529 -410.35529 -0.017637886 -0.0040994208 -0.03091082 -0.017903417 -410.35529 0 1286300 -410.35529 -410.35529 -0.0022331039 -0.012384761 -0.0082326588 0.013918108 -410.35529 0 1286400 -410.35529 -410.35529 1.1548963e-07 1.5753126e-06 -2.6544837e-08 -1.2022989e-06 -410.35529 0 1286498 -410.35529 -410.35529 -2.9893478e-09 -5.8862872e-09 -4.9589266e-09 1.8771704e-09 -410.35529 0 Loop time of 0.702725 on 1 procs for 894 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.355146424 -410.355286214 -410.355286214 Force two-norm initial, final = 0.18217 1.25926e-11 Force max component initial, final = 0.138549 5.03555e-12 Final line search alpha, max atom move = 1 5.03555e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60196 | 0.60196 | 0.60196 | 0.0 | 85.66 Neigh | 0.0084851 | 0.0084851 | 0.0084851 | 0.0 | 1.21 Comm | 0.021775 | 0.021775 | 0.021775 | 0.0 | 3.10 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.11 Other | | 0.06956 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 Neighbor list builds = 21 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 : 1286498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286498 -410.34264 -410.34264 54.188079 39.997506 -21.674964 144.2417 -410.34264 0 1286500 -410.34265 -410.34265 7.8893048 21.122117 38.407038 -35.86124 -410.34265 0 1286600 -410.34281 -410.34281 -0.091016155 0.20428814 -0.030449104 -0.4468875 -410.34281 0 1286700 -410.34281 -410.34281 1.4004629 2.213265 0.78871277 1.1994108 -410.34281 0 1286800 -410.34281 -410.34281 0.0045098522 0.010672391 -0.0036053753 0.0064625404 -410.34281 0 1286900 -410.34281 -410.34281 0.003896889 0.0050250019 0.0037208717 0.0029447935 -410.34281 0 1287000 -410.34281 -410.34281 2.6834032e-09 -1.7011262e-07 1.4527321e-07 3.2889623e-08 -410.34281 0 1287024 -410.34281 -410.34281 -1.6777389e-08 -1.3074048e-08 -1.9437474e-08 -1.7820644e-08 -410.34281 0 Loop time of 0.44104 on 1 procs for 526 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 = -410.342636193 -410.342812188 -410.342812188 Force two-norm initial, final = 0.140978 3.02532e-11 Force max component initial, final = 0.123409 1.66312e-11 Final line search alpha, max atom move = 1 1.66312e-11 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36927 | 0.36927 | 0.36927 | 0.0 | 83.73 Neigh | 0.01153 | 0.01153 | 0.01153 | 0.0 | 2.61 Comm | 0.015366 | 0.015366 | 0.015366 | 0.0 | 3.48 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.03 Modify | 0.00050354 | 0.00050354 | 0.00050354 | 0.0 | 0.11 Other | | 0.04425 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 1287024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287024 -410.3055 -410.3055 125.85159 -53.777511 -8.9062996 440.23857 -410.3055 0 1287100 -410.30654 -410.30654 4.7012439 14.274965 -13.025789 12.854556 -410.30654 0 1287200 -410.30655 -410.30655 -0.41011302 -0.83685241 0.35780122 -0.75128788 -410.30655 0 1287300 -410.30655 -410.30655 -0.47868324 -0.76715531 -0.16223148 -0.50666294 -410.30655 0 1287400 -410.30655 -410.30655 -0.18740681 -0.42694948 -0.12537747 -0.0098935028 -410.30655 0 1287500 -410.30655 -410.30655 -0.069565342 -0.15337246 -0.063955883 0.0086323208 -410.30655 0 1287600 -410.30655 -410.30655 -0.048059034 -0.057389734 -0.040393744 -0.046393623 -410.30655 0 1287700 -410.30655 -410.30655 -0.033917858 -0.0093625569 -0.037054774 -0.055336244 -410.30655 0 1287800 -410.30655 -410.30655 -1.6146005e-05 0.00032065965 -9.9398943e-05 -0.00026969872 -410.30655 0 1287871 -410.30655 -410.30655 5.8492355e-07 6.2222918e-07 4.1053228e-07 7.2200919e-07 -410.30655 0 Loop time of 0.656273 on 1 procs for 847 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.305499299 -410.306552121 -410.306552121 Force two-norm initial, final = 0.402661 9.80645e-10 Force max component initial, final = 0.37667 6.17686e-10 Final line search alpha, max atom move = 1 6.17686e-10 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55346 | 0.55346 | 0.55346 | 0.0 | 84.33 Neigh | 0.018614 | 0.018614 | 0.018614 | 0.0 | 2.84 Comm | 0.020728 | 0.020728 | 0.020728 | 0.0 | 3.16 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.0008297 | 0.0008297 | 0.0008297 | 0.0 | 0.13 Other | | 0.06249 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 1287871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287871 -410.24876 -410.24876 177.32193 -145.41301 1.8002739 675.57852 -410.24876 0 1287900 -410.2509 -410.2509 2.3259547 -7.6775328 12.411801 2.2435962 -410.2509 0 1288000 -410.25106 -410.25106 -1.096094 -4.1639031 2.5402493 -1.664628 -410.25106 0 1288100 -410.25106 -410.25106 -2.0456939 -2.7422398 -1.2004662 -2.1943758 -410.25106 0 1288200 -410.25106 -410.25106 -0.19592725 0.10532559 -1.6029412 0.90983386 -410.25106 0 1288300 -410.25106 -410.25106 0.037813212 0.071686871 0.20002893 -0.15827617 -410.25106 0 1288400 -410.25106 -410.25106 0.0073952493 0.0025061978 0.012857315 0.0068222348 -410.25106 0 1288500 -410.25106 -410.25106 0.00015997656 0.00019774639 0.00018701369 9.5169609e-05 -410.25106 0 1288600 -410.25106 -410.25106 7.6095663e-06 7.8024378e-06 5.1403191e-06 9.8859421e-06 -410.25106 0 1288700 -410.25106 -410.25106 1.3171732e-08 4.3510061e-08 -1.2827073e-08 8.8322096e-09 -410.25106 0 1288782 -410.25106 -410.25106 1.2404333e-08 8.6206516e-09 2.1589088e-09 2.6433439e-08 -410.25106 0 Loop time of 0.710618 on 1 procs for 911 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.248762879 -410.251062256 -410.251062256 Force two-norm initial, final = 0.624359 2.66092e-11 Force max component initial, final = 0.578086 2.26148e-11 Final line search alpha, max atom move = 1 2.26148e-11 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6042 | 0.6042 | 0.6042 | 0.0 | 85.02 Neigh | 0.014203 | 0.014203 | 0.014203 | 0.0 | 2.00 Comm | 0.022182 | 0.022182 | 0.022182 | 0.0 | 3.12 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 0.12 Other | | 0.06904 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1288782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288782 -410.17899 -410.17899 208.28193 -217.34739 13.494668 828.6985 -410.17899 0 1288800 -410.18202 -410.18202 -195.47345 -365.57978 -169.45004 -51.390535 -410.18202 0 1288900 -410.18233 -410.18233 -1.3994488 0.87913165 -1.9494549 -3.1280231 -410.18233 0 1289000 -410.18234 -410.18234 0.88520742 0.39573783 0.47018571 1.7896987 -410.18234 0 1289100 -410.18234 -410.18234 0.12327914 -0.0067875332 0.22824959 0.14837536 -410.18234 0 1289200 -410.18234 -410.18234 0.39251531 0.62577061 0.41761851 0.1341568 -410.18234 0 1289300 -410.18234 -410.18234 0.0022904136 0.0022337922 0.0026467114 0.0019907373 -410.18234 0 1289400 -410.18234 -410.18234 7.1681672e-07 7.2557399e-07 1.9953869e-06 -5.7051077e-07 -410.18234 0 1289500 -410.18234 -410.18234 -5.7298546e-08 -4.5265885e-08 -9.7054326e-08 -2.9575426e-08 -410.18234 0 1289525 -410.18234 -410.18234 3.6245593e-09 4.821799e-09 1.0707949e-08 -4.65607e-09 -410.18234 0 Loop time of 0.593831 on 1 procs for 743 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 = -410.178990958 -410.182336549 -410.182336549 Force two-norm initial, final = 0.773128 1.62504e-11 Force max component initial, final = 0.709207 9.16511e-12 Final line search alpha, max atom move = 1 9.16511e-12 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4916 | 0.4916 | 0.4916 | 0.0 | 82.78 Neigh | 0.025946 | 0.025946 | 0.025946 | 0.0 | 4.37 Comm | 0.019144 | 0.019144 | 0.019144 | 0.0 | 3.22 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.11 Other | | 0.05634 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1289525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289525 -410.10275 -410.10275 229.40874 -251.1642 27.884665 911.50575 -410.10275 0 1289600 -410.10663 -410.10663 -6.0764383 -3.8990923 -1.1609937 -13.169229 -410.10663 0 1289700 -410.10668 -410.10668 -2.8291806 -7.0961792 0.52190751 -1.91327 -410.10668 0 1289800 -410.10668 -410.10668 -0.86950526 -0.12877557 -0.86273769 -1.6170025 -410.10668 0 1289900 -410.10668 -410.10668 -0.04219078 -0.60629363 0.31962745 0.16009384 -410.10668 0 1290000 -410.10668 -410.10668 -0.01930159 -0.011611071 -0.028931472 -0.017362228 -410.10668 0 1290100 -410.10668 -410.10668 -2.1154966e-06 7.3001447e-06 1.99403e-06 -1.5640665e-05 -410.10668 0 1290200 -410.10668 -410.10668 -1.7885908e-08 -8.8211376e-08 3.1326369e-08 3.227283e-09 -410.10668 0 1290300 -410.10668 -410.10668 4.4830445e-10 1.5572892e-08 -1.1766249e-09 -1.3051354e-08 -410.10668 0 1290301 -410.10668 -410.10668 3.9414221e-09 2.2866331e-09 4.5355365e-09 5.0020966e-09 -410.10668 0 Loop time of 0.642371 on 1 procs for 776 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 = -410.10274932 -410.1066797 -410.1066797 Force two-norm initial, final = 0.852799 7.93068e-12 Force max component initial, final = 0.780201 4.28062e-12 Final line search alpha, max atom move = 1 4.28062e-12 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53361 | 0.53361 | 0.53361 | 0.0 | 83.07 Neigh | 0.024198 | 0.024198 | 0.024198 | 0.0 | 3.77 Comm | 0.020642 | 0.020642 | 0.020642 | 0.0 | 3.21 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.03 Modify | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.11 Other | | 0.06304 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1290301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290301 -410.02612 -410.02612 247.90183 -241.37316 41.600543 943.47812 -410.02612 0 1290400 -410.03017 -410.03017 5.4722694 3.9292656 7.035485 5.4520575 -410.03017 0 1290500 -410.03017 -410.03017 -1.5343868 -2.1952551 -1.1800711 -1.2278341 -410.03017 0 1290600 -410.03017 -410.03017 -0.00063306883 0.44313378 -0.043185634 -0.40184736 -410.03017 0 1290700 -410.03017 -410.03017 -0.30809772 -0.29061628 0.55452808 -1.188205 -410.03017 0 1290800 -410.03017 -410.03017 -0.012143762 0.14415373 -0.10420747 -0.076377551 -410.03017 0 1290900 -410.03017 -410.03017 -0.036656837 0.0039985061 -0.051582757 -0.062386259 -410.03017 0 1291000 -410.03017 -410.03017 -0.0030013116 -0.0023108875 -0.0048063937 -0.0018866535 -410.03017 0 1291100 -410.03017 -410.03017 -2.1753944e-07 -3.8116272e-08 -3.6720453e-07 -2.4729752e-07 -410.03017 0 1291147 -410.03017 -410.03017 1.5238626e-08 2.1485388e-07 -2.6833429e-07 9.9196288e-08 -410.03017 0 Loop time of 0.652492 on 1 procs for 846 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 = -410.026122981 -410.03017216 -410.03017216 Force two-norm initial, final = 0.877621 3.08073e-10 Force max component initial, final = 0.807715 2.29759e-10 Final line search alpha, max atom move = 1 2.29759e-10 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54451 | 0.54451 | 0.54451 | 0.0 | 83.45 Neigh | 0.024693 | 0.024693 | 0.024693 | 0.0 | 3.78 Comm | 0.021018 | 0.021018 | 0.021018 | 0.0 | 3.22 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 0.11 Other | | 0.06141 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 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 : 1291147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291147 -409.95443 -409.95443 260.31473 -198.30244 50.066868 929.17975 -409.95443 0 1291200 -409.95807 -409.95807 13.886679 -15.263878 18.314648 38.609266 -409.95807 0 1291300 -409.95819 -409.95819 -0.35789207 0.016070381 0.0050060106 -1.0947526 -409.95819 0 1291400 -409.95819 -409.95819 0.66569235 0.32678919 1.6276279 0.042659965 -409.95819 0 1291500 -409.95819 -409.95819 0.002358195 -0.13561588 0.053227895 0.089462567 -409.95819 0 1291531 -409.95819 -409.95819 -0.018673362 -0.07883111 -0.025784291 0.048595316 -409.95819 0 Loop time of 0.314453 on 1 procs for 384 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 = -409.954432152 -409.958188639 -409.958188639 Force two-norm initial, final = 0.854991 8.2684e-05 Force max component initial, final = 0.795636 6.75289e-05 Final line search alpha, max atom move = 1 6.75289e-05 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24327 | 0.24327 | 0.24327 | 0.0 | 77.36 Neigh | 0.03243 | 0.03243 | 0.03243 | 0.0 | 10.31 Comm | 0.01106 | 0.01106 | 0.01106 | 0.0 | 3.52 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.02 Modify | 0.00031567 | 0.00031567 | 0.00031567 | 0.0 | 0.10 Other | | 0.0273 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 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 : 1291531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291531 -409.89166 -409.89166 259.86659 -136.0381 50.507121 865.13077 -409.89166 0 1291600 -409.89474 -409.89474 7.9911355 8.5350865 6.7112015 8.7271187 -409.89474 0 1291700 -409.89479 -409.89479 -0.50754727 -1.0289696 -0.35623749 -0.13743468 -409.89479 0 1291800 -409.89479 -409.89479 0.0011184332 0.0031081678 -0.0087298201 0.0089769518 -409.89479 0 1291900 -409.89479 -409.89479 8.5018763e-06 4.5360819e-07 1.1567916e-06 2.3895229e-05 -409.89479 0 1292000 -409.89479 -409.89479 3.3295758e-07 -2.9230661e-07 8.0701892e-07 4.8416042e-07 -409.89479 0 1292078 -409.89479 -409.89479 -6.6922006e-09 -6.5563433e-09 -5.0652856e-09 -8.4549729e-09 -409.89479 0 Loop time of 0.467138 on 1 procs for 547 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 = -409.891655361 -409.894790807 -409.894790807 Force two-norm initial, final = 0.786916 1.26526e-11 Force max component initial, final = 0.740957 7.24054e-12 Final line search alpha, max atom move = 1 7.24054e-12 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37162 | 0.37162 | 0.37162 | 0.0 | 79.55 Neigh | 0.033615 | 0.033615 | 0.033615 | 0.0 | 7.20 Comm | 0.015868 | 0.015868 | 0.015868 | 0.0 | 3.40 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00049043 | 0.00049043 | 0.00049043 | 0.0 | 0.10 Other | | 0.04546 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 1292078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292078 -409.83997 -409.83997 240.6251 -75.310155 43.582121 753.60335 -409.83997 0 1292100 -409.84207 -409.84207 7.3472372 3.1202021 -8.1917213 27.113231 -409.84207 0 1292200 -409.84228 -409.84228 0.21496948 -10.457406 -2.8269767 13.929291 -409.84228 0 1292300 -409.84229 -409.84229 -0.46460615 -0.99589206 -0.6355277 0.23760131 -409.84229 0 1292400 -409.84229 -409.84229 -0.31799942 -0.63738583 -0.40655823 0.089945793 -409.84229 0 1292500 -409.84229 -409.84229 -0.040875822 0.0098026987 -0.086637256 -0.045792908 -409.84229 0 1292600 -409.84229 -409.84229 -0.0032547395 -0.0016924555 -0.0046831956 -0.0033885672 -409.84229 0 1292700 -409.84229 -409.84229 1.229838e-08 2.072761e-06 -1.3947773e-06 -6.4108859e-07 -409.84229 0 1292772 -409.84229 -409.84229 8.7125536e-07 4.0252987e-06 -2.3466373e-06 9.3510459e-07 -409.84229 0 Loop time of 0.530588 on 1 procs for 694 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 = -409.839966143 -409.842286821 -409.842286821 Force two-norm initial, final = 0.679579 4.16783e-09 Force max component initial, final = 0.645583 3.44933e-09 Final line search alpha, max atom move = 1 3.44933e-09 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44128 | 0.44128 | 0.44128 | 0.0 | 83.17 Neigh | 0.021188 | 0.021188 | 0.021188 | 0.0 | 3.99 Comm | 0.01726 | 0.01726 | 0.01726 | 0.0 | 3.25 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.03 Modify | 0.00057864 | 0.00057864 | 0.00057864 | 0.0 | 0.11 Other | | 0.05014 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 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 : 1292772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292772 -409.79996 -409.79996 199.13991 -40.710751 30.556387 607.57409 -409.79996 0 1292800 -409.80135 -409.80135 3.1300855 39.169473 -3.1402726 -26.638944 -409.80135 0 1292900 -409.80144 -409.80144 -1.1489297 -0.10447887 -1.4191377 -1.9231724 -409.80144 0 1293000 -409.80144 -409.80144 -0.30069844 -1.4422188 0.32847625 0.21164724 -409.80144 0 1293100 -409.80144 -409.80144 -0.27960784 -0.54759463 -0.1358393 -0.15538958 -409.80144 0 1293200 -409.80144 -409.80144 -0.014080538 -0.013099895 -0.016754008 -0.012387711 -409.80144 0 1293300 -409.80144 -409.80144 -0.00081447969 -0.0067491599 -0.0070822158 0.011387937 -409.80144 0 1293375 -409.80144 -409.80144 1.3625957e-05 -3.9139114e-05 3.1182214e-05 4.8834771e-05 -409.80144 0 Loop time of 0.498669 on 1 procs for 603 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 = -409.799957779 -409.801435919 -409.801435919 Force two-norm initial, final = 0.545302 2.54565e-07 Force max component initial, final = 0.520596 5.28667e-08 Final line search alpha, max atom move = 1 5.28667e-08 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41521 | 0.41521 | 0.41521 | 0.0 | 83.26 Neigh | 0.016903 | 0.016903 | 0.016903 | 0.0 | 3.39 Comm | 0.016186 | 0.016186 | 0.016186 | 0.0 | 3.25 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.02 Modify | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.12 Other | | 0.04967 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 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 : 1293375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293375 -409.77157 -409.77157 142.7262 -33.091717 16.219199 445.05111 -409.77157 0 1293400 -409.77226 -409.77226 29.200523 38.056742 22.420721 27.124107 -409.77226 0 1293500 -409.77234 -409.77234 0.11896941 -1.5438796 -0.17457824 2.075366 -409.77234 0 1293600 -409.77234 -409.77234 0.016495663 -0.034909484 -0.065424928 0.1498214 -409.77234 0 1293700 -409.77234 -409.77234 0.015764743 -0.079467577 0.014362256 0.11239955 -409.77234 0 1293800 -409.77234 -409.77234 -3.0938372e-05 0.0016180108 -0.0022830286 0.00057220261 -409.77234 0 1293900 -409.77234 -409.77234 -2.2858315e-07 -4.3502533e-07 9.3346982e-08 -3.4407112e-07 -409.77234 0 1293956 -409.77234 -409.77234 -6.1960898e-09 1.8368139e-08 -5.2083222e-09 -3.1748086e-08 -409.77234 0 Loop time of 0.470727 on 1 procs for 581 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 = -409.771572588 -409.772338732 -409.772338732 Force two-norm initial, final = 0.398242 4.20932e-11 Force max component initial, final = 0.381407 2.72067e-11 Final line search alpha, max atom move = 1 2.72067e-11 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39631 | 0.39631 | 0.39631 | 0.0 | 84.19 Neigh | 0.011343 | 0.011343 | 0.011343 | 0.0 | 2.41 Comm | 0.01488 | 0.01488 | 0.01488 | 0.0 | 3.16 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.12 Other | | 0.04753 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 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 : 1293956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293956 -409.75521 -409.75521 87.834274 -23.945398 7.0535038 280.39472 -409.75521 0 1294000 -409.75547 -409.75547 -0.90492809 0.71066499 -4.8117856 1.3863363 -409.75547 0 1294100 -409.75549 -409.75549 -0.18144602 -0.3119108 -0.07214237 -0.16028491 -409.75549 0 1294200 -409.75549 -409.75549 -0.18092488 0.16160752 -0.14635109 -0.55803106 -409.75549 0 1294288 -409.75549 -409.75549 -0.1085802 -0.18526622 -0.0091927958 -0.13128158 -409.75549 0 Loop time of 0.270189 on 1 procs for 332 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 = -409.75520532 -409.755485352 -409.755485352 Force two-norm initial, final = 0.249598 0.000197013 Force max component initial, final = 0.240329 0.000158809 Final line search alpha, max atom move = 1 0.000158809 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21976 | 0.21976 | 0.21976 | 0.0 | 81.33 Neigh | 0.014966 | 0.014966 | 0.014966 | 0.0 | 5.54 Comm | 0.0093672 | 0.0093672 | 0.0093672 | 0.0 | 3.47 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.02 Modify | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.11 Other | | 0.02574 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 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 : 1294288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294288 -409.75163 -409.75163 45.283388 11.328116 4.4020851 120.11996 -409.75163 0 1294300 -409.75166 -409.75166 -0.28811597 -0.49088091 -2.4682435 2.0947765 -409.75166 0 1294400 -409.75167 -409.75167 -2.0479797 -1.5268197 -4.0804655 -0.53665402 -409.75167 0 1294500 -409.75167 -409.75167 -1.4268577 -1.0222442 -0.65919402 -2.5991349 -409.75167 0 1294600 -409.75167 -409.75167 -0.73534195 -0.63574904 -0.54230534 -1.0279715 -409.75167 0 1294700 -409.75167 -409.75167 -0.51130355 -0.542013 -0.71230261 -0.27959503 -409.75167 0 1294800 -409.75167 -409.75167 -0.13535383 -0.071969415 -0.093070598 -0.24102148 -409.75167 0 1294900 -409.75167 -409.75167 -0.00093519882 0.00031375821 -0.0027978619 -0.00032149278 -409.75167 0 1294954 -409.75167 -409.75167 -0.0026432405 -0.0051842351 -0.0042504751 0.0015049887 -409.75167 0 Loop time of 0.50402 on 1 procs for 666 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 = -409.751626806 -409.751668949 -409.751668949 Force two-norm initial, final = 0.105776 6.08571e-06 Force max component initial, final = 0.102964 4.44397e-06 Final line search alpha, max atom move = 1 4.44397e-06 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43275 | 0.43275 | 0.43275 | 0.0 | 85.86 Neigh | 0.0038829 | 0.0038829 | 0.0038829 | 0.0 | 0.77 Comm | 0.015938 | 0.015938 | 0.015938 | 0.0 | 3.16 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.03 Modify | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 0.12 Other | | 0.05069 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1294954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294954 -409.7609 -409.7609 4.5387012 51.945493 3.1401352 -41.469525 -409.7609 0 1295000 -409.76094 -409.76094 -1.1315162 1.4957525 -1.7310949 -3.1592061 -409.76094 0 1295100 -409.76094 -409.76094 -0.090550826 -0.25260628 -0.12212503 0.10307882 -409.76094 0 1295200 -409.76094 -409.76094 -0.0092130774 -0.063045043 0.17332115 -0.13791534 -409.76094 0 1295300 -409.76094 -409.76094 -4.5864992e-06 -0.0039672377 -0.0075035888 0.011457067 -409.76094 0 1295400 -409.76094 -409.76094 -1.3050513e-05 8.7853247e-06 -3.6535044e-05 -1.1401821e-05 -409.76094 0 1295500 -409.76094 -409.76094 -3.1856776e-08 5.9229847e-09 -2.4695067e-08 -7.6798244e-08 -409.76094 0 1295541 -409.76094 -409.76094 -1.2974043e-09 1.3042619e-09 -5.8518073e-09 6.5533245e-10 -409.76094 0 Loop time of 0.432258 on 1 procs for 587 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 = -409.760897367 -409.760938359 -409.760938359 Force two-norm initial, final = 0.0642354 9.42632e-12 Force max component initial, final = 0.0445282 5.01626e-12 Final line search alpha, max atom move = 1 5.01626e-12 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37271 | 0.37271 | 0.37271 | 0.0 | 86.22 Neigh | 0.002785 | 0.002785 | 0.002785 | 0.0 | 0.64 Comm | 0.013445 | 0.013445 | 0.013445 | 0.0 | 3.11 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 0.12 Other | | 0.0427 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 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 : 1295541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295541 -409.78202 -409.78202 -52.077221 62.091964 -2.947822 -215.3758 -409.78202 0 1295600 -409.7823 -409.7823 -1.1726897 0.43601534 -2.1199429 -1.8341414 -409.7823 0 1295700 -409.78231 -409.78231 0.65006905 0.56444757 0.89786361 0.48789597 -409.78231 0 1295800 -409.78231 -409.78231 0.00082521273 -0.0036816144 0.0063995261 -0.00024227347 -409.78231 0 1295900 -409.78231 -409.78231 5.7759863e-07 -3.2603251e-05 0.0001884687 -0.00015413265 -409.78231 0 1296000 -409.78231 -409.78231 8.0968268e-08 8.3445241e-08 6.849361e-08 9.0965952e-08 -409.78231 0 1296048 -409.78231 -409.78231 1.4252627e-08 1.1509316e-08 2.8539735e-08 2.708831e-09 -409.78231 0 Loop time of 0.403259 on 1 procs for 507 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 = -409.782017418 -409.782308533 -409.782308533 Force two-norm initial, final = 0.205267 3.55597e-11 Force max component initial, final = 0.184622 2.44632e-11 Final line search alpha, max atom move = 1 2.44632e-11 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3372 | 0.3372 | 0.3372 | 0.0 | 83.62 Neigh | 0.013077 | 0.013077 | 0.013077 | 0.0 | 3.24 Comm | 0.012814 | 0.012814 | 0.012814 | 0.0 | 3.18 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.12 Other | | 0.0396 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15637 ave 15637 max 15637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15637 Ave neighs/atom = 134.802 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 : 1296048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296048 -409.81398 -409.81398 -122.85753 49.290034 -15.767242 -402.09539 -409.81398 0 1296100 -409.81478 -409.81478 3.0452471 2.2524066 9.0417556 -2.1584209 -409.81478 0 1296200 -409.81481 -409.81481 -2.0159265 1.2849639 -4.0173706 -3.3153727 -409.81481 0 1296300 -409.81481 -409.81481 -1.1979495 -2.1460883 -1.8658898 0.4181296 -409.81481 0 1296400 -409.81481 -409.81481 -0.50478539 0.87456927 -0.42840299 -1.9605224 -409.81481 0 1296500 -409.81481 -409.81481 0.6546785 0.14517894 0.60600814 1.2128484 -409.81481 0 1296600 -409.81481 -409.81481 0.037353423 0.00028538785 -0.024427124 0.136202 -409.81481 0 1296700 -409.81481 -409.81481 0.03346247 0.030444504 0.011357502 0.058585404 -409.81481 0 1296800 -409.81481 -409.81481 0.00028622096 0.0035299939 -0.0029680762 0.00029674523 -409.81481 0 1296900 -409.81481 -409.81481 2.6523044e-06 1.6849068e-05 -8.1596545e-06 -7.3250056e-07 -409.81481 0 1297000 -409.81481 -409.81481 -9.8385997e-09 -9.6378952e-09 -1.2807423e-08 -7.070481e-09 -409.81481 0 1297073 -409.81481 -409.81481 -1.5704997e-09 -1.7382756e-09 -1.8743968e-09 -1.0988266e-09 -409.81481 0 Loop time of 0.802641 on 1 procs for 1025 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 = -409.813984228 -409.814808 -409.814808 Force two-norm initial, final = 0.366395 2.96728e-12 Force max component initial, final = 0.34466 1.60646e-12 Final line search alpha, max atom move = 1 1.60646e-12 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67266 | 0.67266 | 0.67266 | 0.0 | 83.81 Neigh | 0.02336 | 0.02336 | 0.02336 | 0.0 | 2.91 Comm | 0.02584 | 0.02584 | 0.02584 | 0.0 | 3.22 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.03 Modify | 0.00089502 | 0.00089502 | 0.00089502 | 0.0 | 0.11 Other | | 0.07966 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1297073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297073 -409.85682 -409.85682 -190.55517 47.397708 -31.050016 -588.0132 -409.85682 0 1297100 -409.85834 -409.85834 -15.733391 65.69548 -20.494309 -92.401345 -409.85834 0 1297200 -409.85844 -409.85844 -1.0729836 -2.6207195 -4.8539631 4.2557318 -409.85844 0 1297300 -409.85844 -409.85844 0.14163628 1.0921041 0.21239973 -0.87959495 -409.85844 0 1297400 -409.85844 -409.85844 -0.32523664 -0.31347028 -0.39340525 -0.2688344 -409.85844 0 1297500 -409.85844 -409.85844 0.029146657 -0.065507269 0.0053007755 0.14764646 -409.85844 0 1297600 -409.85844 -409.85844 1.4755982e-05 5.2644703e-05 9.8832313e-05 -0.00010720907 -409.85844 0 1297700 -409.85844 -409.85844 4.1446612e-06 -2.885391e-05 8.424998e-05 -4.2962086e-05 -409.85844 0 1297800 -409.85844 -409.85844 8.7939e-07 7.5187227e-07 1.2042597e-06 6.8203805e-07 -409.85844 0 1297861 -409.85844 -409.85844 -4.9829631e-09 -1.2579293e-08 -5.2250924e-10 -1.8470871e-09 -409.85844 0 Loop time of 0.64616 on 1 procs for 788 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 = -409.856823727 -409.85843935 -409.85843935 Force two-norm initial, final = 0.530326 1.60922e-11 Force max component initial, final = 0.503961 1.07786e-11 Final line search alpha, max atom move = 1 1.07786e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52926 | 0.52926 | 0.52926 | 0.0 | 81.91 Neigh | 0.031247 | 0.031247 | 0.031247 | 0.0 | 4.84 Comm | 0.021427 | 0.021427 | 0.021427 | 0.0 | 3.32 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.12 Other | | 0.06329 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 1297861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297861 -409.911 -409.911 -238.70658 74.450758 -42.026642 -748.54386 -409.911 0 1297900 -409.91344 -409.91344 -51.107163 -82.146769 -26.116972 -45.057747 -409.91344 0 1298000 -409.91353 -409.91353 -9.8571642 -12.29977 -15.859212 -1.4125107 -409.91353 0 1298100 -409.91353 -409.91353 -0.63409267 -4.6092189 2.6334562 0.07348474 -409.91353 0 1298200 -409.91353 -409.91353 0.20625378 0.93903305 -1.6570084 1.3367367 -409.91353 0 1298300 -409.91353 -409.91353 0.0027149639 0.0026535765 0.0025883741 0.002902941 -409.91353 0 1298377 -409.91353 -409.91353 -1.6018046e-07 5.8353642e-07 1.3869319e-06 -2.4510097e-06 -409.91353 0 Loop time of 0.455265 on 1 procs for 516 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 = -409.911001024 -409.913530684 -409.913530684 Force two-norm initial, final = 0.674172 7.38983e-09 Force max component initial, final = 0.641429 2.10048e-09 Final line search alpha, max atom move = 1 2.10048e-09 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35606 | 0.35606 | 0.35606 | 0.0 | 78.21 Neigh | 0.04006 | 0.04006 | 0.04006 | 0.0 | 8.80 Comm | 0.015719 | 0.015719 | 0.015719 | 0.0 | 3.45 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.02 Modify | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.11 Other | | 0.04285 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 1298377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298377 -409.97599 -409.97599 -262.27807 120.7904 -45.952635 -861.67198 -409.97599 0 1298400 -409.97907 -409.97907 69.147618 -5.9366083 164.57651 48.802949 -409.97907 0 1298500 -409.97934 -409.97934 -1.3856879 -0.98513422 -1.8858804 -1.286049 -409.97934 0 1298600 -409.97934 -409.97934 0.23149346 0.3098434 0.14231457 0.24232242 -409.97934 0 1298700 -409.97934 -409.97934 -0.012418485 0.0095539033 -0.032684758 -0.014124599 -409.97934 0 1298800 -409.97934 -409.97934 -0.0002217629 -0.0014079325 -0.0023904596 0.0031331035 -409.97934 0 1298900 -409.97934 -409.97934 -6.6400867e-06 -4.4990722e-06 -1.0835408e-05 -4.58578e-06 -409.97934 0 1299000 -409.97934 -409.97934 -3.6181279e-08 -3.5309444e-08 -3.908941e-09 -6.9325451e-08 -409.97934 0 1299028 -409.97934 -409.97934 1.7390542e-08 1.4426704e-08 2.556912e-08 1.2175801e-08 -409.97934 0 Loop time of 0.533285 on 1 procs for 651 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 = -409.975986107 -409.979341616 -409.979341616 Force two-norm initial, final = 0.778974 2.85554e-11 Force max component initial, final = 0.738202 2.19e-11 Final line search alpha, max atom move = 1 2.19e-11 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43511 | 0.43511 | 0.43511 | 0.0 | 81.59 Neigh | 0.026805 | 0.026805 | 0.026805 | 0.0 | 5.03 Comm | 0.017748 | 0.017748 | 0.017748 | 0.0 | 3.33 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.03 Modify | 0.00064492 | 0.00064492 | 0.00064492 | 0.0 | 0.12 Other | | 0.05284 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 1299028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299028 -410.04938 -410.04938 -265.36142 165.91867 -42.803838 -919.1991 -410.04938 0 1299100 -410.05319 -410.05319 -10.972258 4.2365191 2.4189947 -39.572288 -410.05319 0 1299200 -410.05327 -410.05327 -9.4906136 -8.0960715 3.8504807 -24.22625 -410.05327 0 1299300 -410.05328 -410.05328 -3.387013 -5.7678853 -4.6774906 0.28433674 -410.05328 0 1299400 -410.05329 -410.05329 -11.684778 -14.848777 -3.7668895 -16.438668 -410.05329 0 1299500 -410.05329 -410.05329 -0.080693377 -0.10429215 -0.027437252 -0.11035073 -410.05329 0 1299600 -410.05329 -410.05329 0.018215569 0.02291099 0.011989676 0.019746041 -410.05329 0 1299615 -410.05329 -410.05329 0.018354578 0.0083285898 0.0083702526 0.03836489 -410.05329 0 Loop time of 0.470682 on 1 procs for 587 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 = -410.049379894 -410.053290765 -410.053290765 Force two-norm initial, final = 0.836399 3.45838e-05 Force max component initial, final = 0.787294 3.28654e-05 Final line search alpha, max atom move = 1 3.28654e-05 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36659 | 0.36659 | 0.36659 | 0.0 | 77.88 Neigh | 0.044194 | 0.044194 | 0.044194 | 0.0 | 9.39 Comm | 0.016345 | 0.016345 | 0.016345 | 0.0 | 3.47 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.11 Other | | 0.04293 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 107 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 : 1299615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299615 -410.12692 -410.12692 -253.66848 197.78774 -34.872653 -923.92051 -410.12692 0 1299700 -410.13097 -410.13097 35.106044 29.268639 52.079948 23.969544 -410.13097 0 1299800 -410.131 -410.131 -0.36477767 -1.4035712 0.81091153 -0.50167338 -410.131 0 1299900 -410.131 -410.131 -0.49965837 -0.46590232 -0.51025415 -0.52281864 -410.131 0 1300000 -410.131 -410.131 -0.00039469317 -0.0061725982 -0.0075149124 0.012503431 -410.131 0 1300100 -410.131 -410.131 1.86799e-05 0.00015313456 -0.00014689787 4.9803011e-05 -410.131 0 1300200 -410.131 -410.131 -5.4172944e-08 -1.4934573e-07 4.1976426e-09 -1.7370742e-08 -410.131 0 1300236 -410.131 -410.131 -1.1136964e-08 9.0921952e-08 -3.1574071e-08 -9.2758773e-08 -410.131 0 Loop time of 0.479222 on 1 procs for 621 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 = -410.126922827 -410.131004508 -410.131004508 Force two-norm initial, final = 0.846539 1.16253e-10 Force max component initial, final = 0.791148 7.94454e-11 Final line search alpha, max atom move = 1 7.94454e-11 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38385 | 0.38385 | 0.38385 | 0.0 | 80.10 Neigh | 0.033873 | 0.033873 | 0.033873 | 0.0 | 7.07 Comm | 0.01625 | 0.01625 | 0.01625 | 0.0 | 3.39 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.11 Other | | 0.04461 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 1300236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300236 -410.20301 -410.20301 -235.15477 202.43244 -27.304275 -880.59246 -410.20301 0 1300300 -410.20671 -410.20671 0.83612881 13.288599 -89.532083 78.75187 -410.20671 0 1300400 -410.20681 -410.20681 -2.4174006 -12.033723 -0.041621345 4.8231425 -410.20681 0 1300500 -410.20681 -410.20681 -0.29652981 -0.36961157 -0.20572258 -0.31425528 -410.20681 0 1300600 -410.20681 -410.20681 0.96881064 0.86659888 1.0187536 1.0210795 -410.20681 0 1300700 -410.20681 -410.20681 0.0021238835 0.023485098 -0.030471327 0.01335788 -410.20681 0 1300704 -410.20681 -410.20681 -0.015628595 -0.017018907 -0.015918607 -0.013948272 -410.20681 0 Loop time of 0.401216 on 1 procs for 468 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 = -410.203008152 -410.206814827 -410.206814827 Force two-norm initial, final = 0.809805 2.33712e-05 Force max component initial, final = 0.753877 1.45633e-05 Final line search alpha, max atom move = 1 1.45633e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31022 | 0.31022 | 0.31022 | 0.0 | 77.32 Neigh | 0.039899 | 0.039899 | 0.039899 | 0.0 | 9.94 Comm | 0.013873 | 0.013873 | 0.013873 | 0.0 | 3.46 Output | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.02 Modify | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 0.11 Other | | 0.0367 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 94 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1300704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300704 -410.27121 -410.27121 -212.77272 169.99771 -24.938426 -783.37745 -410.27121 0 1300800 -410.27425 -410.27425 -24.210985 -27.257942 -18.1397 -27.235313 -410.27425 0 1300900 -410.27426 -410.27426 -0.73107949 -2.292299 -0.27093131 0.36999188 -410.27426 0 1301000 -410.27426 -410.27426 -0.41249882 0.20726476 -0.10110755 -1.3436537 -410.27426 0 1301100 -410.27426 -410.27426 -0.19690041 -0.4218877 -0.19710736 0.028293836 -410.27426 0 1301200 -410.27426 -410.27426 0.0010153855 -0.00057022619 -0.0028282802 0.0064446628 -410.27426 0 1301300 -410.27426 -410.27426 0.0013665856 -0.010935093 0.01704988 -0.0020150304 -410.27426 0 1301400 -410.27426 -410.27426 5.8410009e-05 -3.2761296e-05 9.3563186e-05 0.00011442814 -410.27426 0 1301492 -410.27426 -410.27426 5.6300224e-10 -1.4624698e-08 8.8896998e-09 7.4240053e-09 -410.27426 0 Loop time of 0.621753 on 1 procs for 788 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 = -410.271212098 -410.274260236 -410.274260236 Force two-norm initial, final = 0.71856 1.895e-10 Force max component initial, final = 0.670514 5.15114e-11 Final line search alpha, max atom move = 1 5.15114e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50997 | 0.50997 | 0.50997 | 0.0 | 82.02 Neigh | 0.028869 | 0.028869 | 0.028869 | 0.0 | 4.64 Comm | 0.020801 | 0.020801 | 0.020801 | 0.0 | 3.35 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 0.11 Other | | 0.06132 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 67 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 : 1301492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301492 -410.32476 -410.32476 -179.94807 103.82173 -26.455163 -617.21077 -410.32476 0 1301500 -410.3261 -410.3261 21.024567 110.31842 -41.732482 -5.512237 -410.3261 0 1301600 -410.32665 -410.32665 -2.6989462 -3.7591018 -1.5426191 -2.7951178 -410.32665 0 1301700 -410.32665 -410.32665 -0.11362585 0.44199661 -0.32491733 -0.45795684 -410.32665 0 1301800 -410.32665 -410.32665 -0.092610179 -0.18073186 -0.38048217 0.28338349 -410.32665 0 1301900 -410.32665 -410.32665 -0.019413092 -0.016241039 -0.018069835 -0.023928401 -410.32665 0 1302000 -410.32665 -410.32665 -1.2927525e-05 -1.3254436e-05 -1.6422778e-05 -9.1053617e-06 -410.32665 0 1302100 -410.32665 -410.32665 -1.9834041e-09 -2.0726298e-09 -6.3662946e-09 2.488712e-09 -410.32665 0 Loop time of 0.453329 on 1 procs for 608 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.324761235 -410.326649464 -410.326649464 Force two-norm initial, final = 0.561375 2.33398e-11 Force max component initial, final = 0.528191 5.44738e-12 Final line search alpha, max atom move = 1 5.44738e-12 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37455 | 0.37455 | 0.37455 | 0.0 | 82.62 Neigh | 0.01883 | 0.01883 | 0.01883 | 0.0 | 4.15 Comm | 0.015113 | 0.015113 | 0.015113 | 0.0 | 3.33 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.03 Modify | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.11 Other | | 0.04422 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 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 : 1302100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302100 -410.35728 -410.35728 -126.27736 19.306949 -23.196521 -374.9425 -410.35728 0 1302200 -410.35797 -410.35797 -10.561146 -16.128179 2.1090591 -17.664317 -410.35797 0 1302300 -410.35798 -410.35798 1.6047496 3.7043551 0.26980144 0.84009236 -410.35798 0 1302400 -410.35798 -410.35798 0.27175091 0.37586242 0.52384151 -0.084451192 -410.35798 0 1302500 -410.35798 -410.35798 0.56979415 0.20243067 0.7708845 0.73606726 -410.35798 0 1302600 -410.35798 -410.35798 0.011533371 -0.025514216 0.059462201 0.00065212807 -410.35798 0 1302700 -410.35798 -410.35798 -0.012076748 -0.012545241 -0.0014632948 -0.022221709 -410.35798 0 1302730 -410.35798 -410.35798 0.002678276 0.0098020831 -0.0027729854 0.0010057302 -410.35798 0 Loop time of 0.517652 on 1 procs for 630 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 = -410.35728434 -410.357981559 -410.357981559 Force two-norm initial, final = 0.337392 9.01354e-06 Force max component initial, final = 0.320816 8.38548e-06 Final line search alpha, max atom move = 1 8.38548e-06 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4166 | 0.4166 | 0.4166 | 0.0 | 80.48 Neigh | 0.03159 | 0.03159 | 0.03159 | 0.0 | 6.10 Comm | 0.017854 | 0.017854 | 0.017854 | 0.0 | 3.45 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 0.11 Other | | 0.05092 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 1302730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302730 -410.36438 -410.36438 -51.434769 -68.386392 -8.847848 -77.070069 -410.36438 0 1302800 -410.36444 -410.36444 -2.6761379 -6.8226979 -1.8191831 0.61346741 -410.36444 0 1302900 -410.36444 -410.36444 -1.908512 -1.6327431 -3.9923994 -0.10039345 -410.36444 0 1303000 -410.36444 -410.36444 -1.2886076 0.57982604 -1.8598036 -2.5858454 -410.36444 0 1303100 -410.36444 -410.36444 -0.062692488 -0.86622162 0.76038984 -0.08224569 -410.36444 0 1303200 -410.36444 -410.36444 0.10581631 0.12844814 0.030215131 0.15878566 -410.36444 0 1303300 -410.36444 -410.36444 0.00011574503 0.00018049809 -6.7149075e-05 0.00023388607 -410.36444 0 1303400 -410.36444 -410.36444 -3.8175328e-06 8.2319869e-07 -1.4211232e-05 1.935435e-06 -410.36444 0 1303500 -410.36444 -410.36444 2.8295165e-08 2.0157539e-07 2.2594798e-07 -3.4263788e-07 -410.36444 0 1303600 -410.36444 -410.36444 2.4538104e-09 2.5325722e-09 2.527576e-09 2.3012829e-09 -410.36444 0 1303651 -410.36444 -410.36444 -6.4612319e-09 -2.8295868e-09 -1.6561052e-08 6.9427761e-12 -410.36444 0 Loop time of 0.675092 on 1 procs for 921 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 = -410.36437984 -410.364441118 -410.364441118 Force two-norm initial, final = 0.0933242 1.50012e-11 Force max component initial, final = 0.0659376 1.41681e-11 Final line search alpha, max atom move = 1 1.41681e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57821 | 0.57821 | 0.57821 | 0.0 | 85.65 Neigh | 0.0062182 | 0.0062182 | 0.0062182 | 0.0 | 0.92 Comm | 0.021673 | 0.021673 | 0.021673 | 0.0 | 3.21 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00078988 | 0.00078988 | 0.00078988 | 0.0 | 0.12 Other | | 0.06804 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1303651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303651 -410.3455 -410.3455 31.099095 -149.35647 15.409516 227.24424 -410.3455 0 1303700 -410.34581 -410.34581 1.7831803 0.71759431 -0.0065916893 4.6385382 -410.34581 0 1303800 -410.34581 -410.34581 1.151348 -0.017514767 -3.0853324 6.5568912 -410.34581 0 1303900 -410.34582 -410.34582 0.52547523 0.37221131 1.3340472 -0.12983279 -410.34582 0 1304000 -410.34582 -410.34582 0.40144036 0.78939737 0.38062588 0.034297828 -410.34582 0 1304100 -410.34582 -410.34582 -0.082587271 0.24639678 -0.16474095 -0.32941764 -410.34582 0 1304200 -410.34582 -410.34582 0.0014537219 -0.00066235962 0.0017115125 0.0033120128 -410.34582 0 1304300 -410.34582 -410.34582 -0.00028020217 -0.00029738475 -0.00020501256 -0.0003382092 -410.34582 0 1304400 -410.34582 -410.34582 1.1351729e-07 -9.6755565e-07 -7.3357189e-07 2.0416794e-06 -410.34582 0 1304430 -410.34582 -410.34582 3.2952927e-07 1.060291e-07 4.2614039e-07 4.5641833e-07 -410.34582 0 Loop time of 0.566025 on 1 procs for 779 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 = -410.345498602 -410.345815351 -410.345815351 Force two-norm initial, final = 0.243916 5.48118e-10 Force max component initial, final = 0.194412 3.90437e-10 Final line search alpha, max atom move = 1 3.90437e-10 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47895 | 0.47895 | 0.47895 | 0.0 | 84.62 Neigh | 0.011924 | 0.011924 | 0.011924 | 0.0 | 2.11 Comm | 0.018156 | 0.018156 | 0.018156 | 0.0 | 3.21 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.03 Modify | 0.00066614 | 0.00066614 | 0.00066614 | 0.0 | 0.12 Other | | 0.05618 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 1304430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304430 -410.3044 -410.3044 103.82077 -215.5957 44.685704 482.3723 -410.3044 0 1304500 -410.3056 -410.3056 -15.187603 1.4898661 -27.401372 -19.651302 -410.3056 0 1304600 -410.30561 -410.30561 -1.0159678 -0.15547668 2.3640426 -5.2564694 -410.30561 0 1304700 -410.30561 -410.30561 -0.93309314 -1.5698917 -0.76278487 -0.46660279 -410.30561 0 1304800 -410.30561 -410.30561 -0.076877208 0.055266818 -0.25726881 -0.028629634 -410.30561 0 1304900 -410.30561 -410.30561 -0.0022358921 -0.0019826353 -0.002912982 -0.0018120589 -410.30561 0 1305000 -410.30561 -410.30561 -7.7475403e-06 8.564852e-06 -2.0617922e-05 -1.1189551e-05 -410.30561 0 1305100 -410.30561 -410.30561 -3.4980773e-07 -7.7791491e-07 -5.6995998e-07 2.984517e-07 -410.30561 0 1305200 -410.30561 -410.30561 -9.2189706e-09 -1.048141e-09 -1.3496311e-08 -1.311246e-08 -410.30561 0 1305206 -410.30561 -410.30561 -7.0445218e-09 -1.0074596e-08 -1.1056536e-08 -2.4329543e-12 -410.30561 0 Loop time of 0.63527 on 1 procs for 776 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 = -410.304401275 -410.305613059 -410.305613059 Force two-norm initial, final = 0.475824 1.53476e-11 Force max component initial, final = 0.412691 9.45959e-12 Final line search alpha, max atom move = 1 9.45959e-12 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5243 | 0.5243 | 0.5243 | 0.0 | 82.53 Neigh | 0.025143 | 0.025143 | 0.025143 | 0.0 | 3.96 Comm | 0.020777 | 0.020777 | 0.020777 | 0.0 | 3.27 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.11 Other | | 0.06418 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 1305206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305206 -410.24755 -410.24755 156.13491 -260.59935 72.34593 656.65814 -410.24755 0 1305300 -410.24972 -410.24972 -1.6776911 24.03453 -3.0110739 -26.05653 -410.24972 0 1305400 -410.24972 -410.24972 0.12440228 0.55796259 0.36937135 -0.5541271 -410.24972 0 1305500 -410.24972 -410.24972 -0.0079500741 0.012919186 0.0015690359 -0.038338444 -410.24972 0 1305600 -410.24972 -410.24972 -2.2903602e-05 -6.524036e-05 0.00043642863 -0.00043989907 -410.24972 0 1305700 -410.24972 -410.24972 3.268592e-08 -2.4653503e-06 2.29615e-06 2.6725804e-07 -410.24972 0 1305746 -410.24972 -410.24972 1.2838978e-09 -5.6926279e-09 7.2768921e-09 2.2674292e-09 -410.24972 0 Loop time of 0.444552 on 1 procs for 540 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 = -410.247549706 -410.249723135 -410.249723135 Force two-norm initial, final = 0.638507 8.96624e-12 Force max component initial, final = 0.561845 6.22651e-12 Final line search alpha, max atom move = 1 6.22651e-12 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3582 | 0.3582 | 0.3582 | 0.0 | 80.58 Neigh | 0.027294 | 0.027294 | 0.027294 | 0.0 | 6.14 Comm | 0.015157 | 0.015157 | 0.015157 | 0.0 | 3.41 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.11 Other | | 0.0433 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 1305746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305746 -410.182 -410.182 190.61257 -277.15057 92.501361 756.48692 -410.182 0 1305800 -410.18474 -410.18474 4.7128575 1.0546551 2.1718335 10.912084 -410.18474 0 1305900 -410.18481 -410.18481 2.9880594 -0.5994181 5.2152419 4.3483544 -410.18481 0 1306000 -410.18481 -410.18481 0.34480681 0.68577604 -0.7772972 1.1259416 -410.18481 0 1306100 -410.18481 -410.18481 -1.460114 -1.644922 -1.3322039 -1.403216 -410.18481 0 1306200 -410.18481 -410.18481 -0.024273651 -0.019373547 -0.067460508 0.014013102 -410.18481 0 1306300 -410.18481 -410.18481 -0.0026478336 -0.013444014 -0.002183721 0.0076842341 -410.18481 0 1306400 -410.18481 -410.18481 -0.0034500128 -0.0028021841 -0.01001301 0.0024651556 -410.18481 0 1306500 -410.18481 -410.18481 -4.1428929e-07 0.0007461432 -1.2479755e-05 -0.00073490632 -410.18481 0 1306563 -410.18481 -410.18481 -7.7355137e-07 -6.1836222e-07 -8.6329424e-07 -8.3899766e-07 -410.18481 0 Loop time of 0.631912 on 1 procs for 817 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.181997418 -410.184808719 -410.184808719 Force two-norm initial, final = 0.729807 1.18034e-09 Force max component initial, final = 0.647338 7.38788e-10 Final line search alpha, max atom move = 1 7.38788e-10 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50915 | 0.50915 | 0.50915 | 0.0 | 80.57 Neigh | 0.040061 | 0.040061 | 0.040061 | 0.0 | 6.34 Comm | 0.021526 | 0.021526 | 0.021526 | 0.0 | 3.41 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.12 Other | | 0.06028 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 Neighbor list builds = 106 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1306563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306563 -410.23266 -410.23266 -192.79931 -33.925309 20.566994 -565.03962 -410.23266 0 1306600 -410.23417 -410.23417 -20.663957 -27.983443 -44.720281 10.711851 -410.23417 0 1306700 -410.23423 -410.23423 -0.82105208 -1.8964116 1.244156 -1.8109006 -410.23423 0 1306800 -410.23423 -410.23423 1.5330787 1.6223429 0.1511077 2.8257854 -410.23423 0 1306900 -410.23423 -410.23423 0.1753947 0.30951688 0.18961002 0.027057196 -410.23423 0 1307000 -410.23423 -410.23423 9.9954244e-05 -0.014493381 0.023164691 -0.0083714471 -410.23423 0 1307100 -410.23423 -410.23423 1.9581593e-05 0.00016584103 -0.00054537376 0.0004382775 -410.23423 0 1307200 -410.23423 -410.23423 -2.4555799e-05 -3.8048916e-05 -1.7811283e-05 -1.7807197e-05 -410.23423 0 1307300 -410.23423 -410.23423 -1.4543741e-08 2.7832421e-07 -2.6158666e-07 -6.0368772e-08 -410.23423 0 1307400 -410.23423 -410.23423 4.4752174e-08 9.6688812e-09 4.7807399e-08 7.6780241e-08 -410.23423 0 1307454 -410.23423 -410.23423 2.3281429e-09 -5.4783431e-09 6.3809898e-09 6.0817821e-09 -410.23423 0 Loop time of 0.700475 on 1 procs for 891 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 = -410.232664345 -410.234229789 -410.234229789 Force two-norm initial, final = 0.510328 9.29742e-12 Force max component initial, final = 0.483584 5.45992e-12 Final line search alpha, max atom move = 1 5.45992e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58461 | 0.58461 | 0.58461 | 0.0 | 83.46 Neigh | 0.022359 | 0.022359 | 0.022359 | 0.0 | 3.19 Comm | 0.022783 | 0.022783 | 0.022783 | 0.0 | 3.25 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.11 Other | | 0.06977 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 1307454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307454 -410.16788 -410.16788 199.97505 -277.44848 135.58055 741.79307 -410.16788 0 1307500 -410.17046 -410.17046 3.5007004 22.510201 -7.0809044 -4.9271952 -410.17046 0 1307600 -410.17054 -410.17054 0.13860113 -5.4610488 2.7222602 3.154592 -410.17054 0 1307700 -410.17054 -410.17054 -0.001040665 -0.0032027632 0.0040078632 -0.003927095 -410.17054 0 1307800 -410.17054 -410.17054 0.0012594335 0.0016510534 2.7775101e-05 0.0020994719 -410.17054 0 1307900 -410.17054 -410.17054 -1.1885036e-06 -6.2442673e-07 -1.9005e-06 -1.0405842e-06 -410.17054 0 1307960 -410.17054 -410.17054 -3.9917263e-09 -5.198764e-09 -8.2376314e-09 1.4612164e-09 -410.17054 0 Loop time of 0.423675 on 1 procs for 506 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 = -410.16788209 -410.170540882 -410.170540882 Force two-norm initial, final = 0.721878 1.05867e-11 Force max component initial, final = 0.634759 7.04951e-12 Final line search alpha, max atom move = 1 7.04951e-12 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33758 | 0.33758 | 0.33758 | 0.0 | 79.68 Neigh | 0.030195 | 0.030195 | 0.030195 | 0.0 | 7.13 Comm | 0.014639 | 0.014639 | 0.014639 | 0.0 | 3.46 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.03 Modify | 0.00046754 | 0.00046754 | 0.00046754 | 0.0 | 0.11 Other | | 0.04068 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1307960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307960 -410.10567 -410.10567 217.02868 -232.15413 132.03108 751.20908 -410.10567 0 1308000 -410.10813 -410.10813 -6.4152625 -17.556163 -6.9092411 5.2196164 -410.10813 0 1308100 -410.10825 -410.10825 3.320723 4.4351943 6.584148 -1.0571734 -410.10825 0 1308200 -410.10826 -410.10826 2.3646439 4.0502812 0.14559233 2.8980582 -410.10826 0 1308300 -410.10826 -410.10826 1.4756143 0.25500454 0.7758854 3.3959531 -410.10826 0 1308400 -410.10826 -410.10826 0.88099288 0.84127074 1.0914175 0.71029038 -410.10826 0 1308500 -410.10826 -410.10826 0.34984681 -0.077766026 0.34873591 0.77857055 -410.10826 0 1308600 -410.10826 -410.10826 0.011959535 -0.05893122 -0.060861143 0.15567097 -410.10826 0 1308700 -410.10826 -410.10826 0.031316133 0.024744075 0.03775182 0.031452504 -410.10826 0 1308800 -410.10826 -410.10826 5.1814637e-05 -3.8113574e-05 0.00010809329 8.5464193e-05 -410.10826 0 1308900 -410.10826 -410.10826 8.9379807e-07 1.7811134e-06 3.3788589e-07 5.6239495e-07 -410.10826 0 1309000 -410.10826 -410.10826 3.3631456e-09 1.8669603e-10 4.1550426e-09 5.7476981e-09 -410.10826 0 1309062 -410.10826 -410.10826 8.6633844e-10 3.5463491e-09 4.7309136e-10 -1.4204252e-09 -410.10826 0 Loop time of 0.870612 on 1 procs for 1102 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 = -410.10566695 -410.108260123 -410.108260123 Force two-norm initial, final = 0.715775 4.09514e-12 Force max component initial, final = 0.642916 3.03626e-12 Final line search alpha, max atom move = 1 3.03626e-12 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72665 | 0.72665 | 0.72665 | 0.0 | 83.46 Neigh | 0.028522 | 0.028522 | 0.028522 | 0.0 | 3.28 Comm | 0.028489 | 0.028489 | 0.028489 | 0.0 | 3.27 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.02 Modify | 0.00098634 | 0.00098634 | 0.00098634 | 0.0 | 0.11 Other | | 0.08577 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 1309062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309062 -410.04987 -410.04987 228.20981 -151.42093 121.82466 714.22571 -410.04987 0 1309100 -410.05202 -410.05202 -7.0322769 -21.739668 -17.444676 18.087513 -410.05202 0 1309200 -410.0521 -410.0521 1.6296647 -1.4378149 7.0307037 -0.70389483 -410.0521 0 1309300 -410.0521 -410.0521 0.0055888238 0.0041771573 0.0050242299 0.0075650842 -410.0521 0 1309400 -410.0521 -410.0521 -0.00072715664 -0.0019320689 -0.00020562518 -4.3775848e-05 -410.0521 0 1309500 -410.0521 -410.0521 -1.8233584e-07 -7.2449221e-08 -2.4809604e-07 -2.2646225e-07 -410.0521 0 1309564 -410.0521 -410.0521 1.0165174e-08 2.6086365e-08 -2.2352292e-09 6.6443869e-09 -410.0521 0 Loop time of 0.391481 on 1 procs for 502 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.049866288 -410.052098462 -410.052098462 Force two-norm initial, final = 0.664004 2.49487e-11 Force max component initial, final = 0.611369 2.23369e-11 Final line search alpha, max atom move = 1 2.23369e-11 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32143 | 0.32143 | 0.32143 | 0.0 | 82.11 Neigh | 0.019013 | 0.019013 | 0.019013 | 0.0 | 4.86 Comm | 0.012965 | 0.012965 | 0.012965 | 0.0 | 3.31 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.02 Modify | 0.00041962 | 0.00041962 | 0.00041962 | 0.0 | 0.11 Other | | 0.03756 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 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 : 1309564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309564 -410.00361 -410.00361 224.46719 -63.578024 105.49903 631.48058 -410.00361 0 1309600 -410.00521 -410.00521 -5.2567815 12.326353 -12.588082 -15.508615 -410.00521 0 1309700 -410.00528 -410.00528 -6.3481733 -3.5880802 -3.30519 -12.15125 -410.00528 0 1309800 -410.00529 -410.00529 0.082217226 0.12110213 0.086082895 0.039466656 -410.00529 0 1309900 -410.00529 -410.00529 0.01314103 0.019253608 0.01423378 0.0059357021 -410.00529 0 1310000 -410.00529 -410.00529 0.0034081514 0.0019660886 0.0030029124 0.0052554533 -410.00529 0 1310064 -410.00529 -410.00529 1.9260582e-05 1.1606508e-05 2.7574333e-05 1.8600904e-05 -410.00529 0 Loop time of 0.395347 on 1 procs for 500 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.003608335 -410.005285881 -410.005285881 Force two-norm initial, final = 0.576463 3.02317e-08 Force max component initial, final = 0.54064 2.36118e-08 Final line search alpha, max atom move = 1 2.36118e-08 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32704 | 0.32704 | 0.32704 | 0.0 | 82.72 Neigh | 0.016122 | 0.016122 | 0.016122 | 0.0 | 4.08 Comm | 0.012903 | 0.012903 | 0.012903 | 0.0 | 3.26 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.03 Modify | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.11 Other | | 0.03873 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 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 : 1310064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310064 -409.96858 -409.96858 194.07784 -8.8778925 81.908196 509.20322 -409.96858 0 1310100 -409.96958 -409.96958 -25.273196 -15.642168 -74.938967 14.761548 -409.96958 0 1310200 -409.96963 -409.96963 2.7687154 3.8322232 5.5217062 -1.0477831 -409.96963 0 1310300 -409.96963 -409.96963 1.1711593 2.2687691 1.312202 -0.067493177 -409.96963 0 1310400 -409.96963 -409.96963 0.57478151 0.98232746 0.8798132 -0.13779612 -409.96963 0 1310500 -409.96963 -409.96963 0.027934704 0.026353806 0.026674144 0.030776162 -409.96963 0 1310600 -409.96963 -409.96963 -0.0028717413 -0.003112294 -0.0023598398 -0.0031430902 -409.96963 0 1310700 -409.96963 -409.96963 0.000188532 0.00012890118 0.00021923433 0.0002174605 -409.96963 0 1310800 -409.96963 -409.96963 5.2806144e-07 4.9677298e-07 5.7949037e-07 5.0792098e-07 -409.96963 0 1310884 -409.96963 -409.96963 1.79882e-08 2.2673173e-08 2.0866328e-08 1.0425098e-08 -409.96963 0 Loop time of 0.650366 on 1 procs for 820 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 = -409.968582905 -409.969632546 -409.969632546 Force two-norm initial, final = 0.461037 2.87379e-11 Force max component initial, final = 0.436033 1.94188e-11 Final line search alpha, max atom move = 1 1.94188e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53853 | 0.53853 | 0.53853 | 0.0 | 82.80 Neigh | 0.02408 | 0.02408 | 0.02408 | 0.0 | 3.70 Comm | 0.021682 | 0.021682 | 0.021682 | 0.0 | 3.33 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.12 Other | | 0.06514 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 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 : 1310884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310884 -409.94545 -409.94545 139.52559 2.8005841 53.186551 362.58963 -409.94545 0 1310900 -409.94587 -409.94587 22.384502 29.325294 25.465419 12.362792 -409.94587 0 1311000 -409.94594 -409.94594 -1.6018764 -1.5623612 -1.9866533 -1.2566148 -409.94594 0 1311100 -409.94594 -409.94594 -2.4181004 -1.7886392 -3.6411418 -1.8245202 -409.94594 0 1311200 -409.94594 -409.94594 -0.014484371 0.13985142 -0.10093622 -0.082368313 -409.94594 0 1311300 -409.94594 -409.94594 0.028960307 0.090156605 -0.065232052 0.061956368 -409.94594 0 1311400 -409.94594 -409.94594 0.00035861164 3.405224e-05 0.00072372495 0.00031805773 -409.94594 0 1311500 -409.94594 -409.94594 3.510535e-06 6.3964055e-06 8.7946561e-06 -4.6594567e-06 -409.94594 0 1311600 -409.94594 -409.94594 -9.4707483e-09 -3.4292661e-09 -1.5812019e-08 -9.1709599e-09 -409.94594 0 1311667 -409.94594 -409.94594 6.4735287e-09 -4.317306e-09 1.0929971e-08 1.2807921e-08 -409.94594 0 Loop time of 0.602128 on 1 procs for 783 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 = -409.945447186 -409.945943675 -409.945943675 Force two-norm initial, final = 0.325986 1.66402e-11 Force max component initial, final = 0.310537 1.0969e-11 Final line search alpha, max atom move = 1 1.0969e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50797 | 0.50797 | 0.50797 | 0.0 | 84.36 Neigh | 0.015337 | 0.015337 | 0.015337 | 0.0 | 2.55 Comm | 0.019063 | 0.019063 | 0.019063 | 0.0 | 3.17 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00071764 | 0.00071764 | 0.00071764 | 0.0 | 0.12 Other | | 0.05891 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 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 : 1311667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311667 -409.93444 -409.93444 81.289025 7.9438856 25.939476 209.98371 -409.93444 0 1311700 -409.93457 -409.93457 -6.8795464 -41.375586 -1.9761835 22.713131 -409.93457 0 1311800 -409.93458 -409.93458 0.085843118 0.80119148 0.67941677 -1.2230789 -409.93458 0 1311900 -409.93458 -409.93458 1.505108 1.1334005 1.4756116 1.9063119 -409.93458 0 1312000 -409.93458 -409.93458 -0.24353426 -0.13768237 -0.0668695 -0.5260509 -409.93458 0 1312100 -409.93458 -409.93458 0.00060908393 0.011671233 -0.013796729 0.0039527476 -409.93458 0 1312178 -409.93458 -409.93458 7.7243544e-06 1.0027655e-05 4.5047916e-05 -3.1902507e-05 -409.93458 0 Loop time of 0.410314 on 1 procs for 511 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 = -409.934441263 -409.934581244 -409.934581244 Force two-norm initial, final = 0.186425 1.26847e-07 Force max component initial, final = 0.179859 3.85884e-08 Final line search alpha, max atom move = 1 3.85884e-08 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34347 | 0.34347 | 0.34347 | 0.0 | 83.71 Neigh | 0.012738 | 0.012738 | 0.012738 | 0.0 | 3.10 Comm | 0.012987 | 0.012987 | 0.012987 | 0.0 | 3.17 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00052547 | 0.00052547 | 0.00052547 | 0.0 | 0.13 Other | | 0.0405 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1312178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312178 -409.93564 -409.93564 30.240345 29.453606 2.7929336 58.474496 -409.93564 0 1312200 -409.93566 -409.93566 2.883215 -0.67384611 5.7746873 3.5488037 -409.93566 0 1312300 -409.93566 -409.93566 -0.46356084 -0.34603999 -0.44030501 -0.60433752 -409.93566 0 1312400 -409.93566 -409.93566 -0.19608686 -0.24053186 -0.23296479 -0.11476393 -409.93566 0 1312500 -409.93566 -409.93566 -0.057959502 -0.034627682 -0.095110213 -0.044140611 -409.93566 0 1312577 -409.93566 -409.93566 -0.058043025 -0.060927077 -0.081747905 -0.031454092 -409.93566 0 Loop time of 0.300283 on 1 procs for 399 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 = -409.935643408 -409.935657636 -409.935657636 Force two-norm initial, final = 0.0579317 9.4341e-05 Force max component initial, final = 0.0500891 7.00274e-05 Final line search alpha, max atom move = 1 7.00274e-05 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25859 | 0.25859 | 0.25859 | 0.0 | 86.11 Neigh | 0.002424 | 0.002424 | 0.002424 | 0.0 | 0.81 Comm | 0.0091763 | 0.0091763 | 0.0091763 | 0.0 | 3.06 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.12 Other | | 0.02966 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1312577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312577 -409.94876 -409.94876 -28.478718 36.241412 -21.007641 -100.66993 -409.94876 0 1312600 -409.94887 -409.94887 18.573584 31.359367 13.374756 10.986629 -409.94887 0 1312700 -409.94888 -409.94888 0.22856653 0.13745024 -0.40965076 0.9579001 -409.94888 0 1312800 -409.94888 -409.94888 0.16678062 0.08315183 0.28857545 0.12861457 -409.94888 0 1312900 -409.94888 -409.94888 -0.00065069084 0.0098914161 -0.019173905 0.0073304168 -409.94888 0 1313000 -409.94888 -409.94888 -7.4824461e-05 -0.00019194335 4.9461687e-05 -8.1991722e-05 -409.94888 0 1313094 -409.94888 -409.94888 7.8390016e-09 4.8215224e-08 -2.5372453e-08 6.7423397e-10 -409.94888 0 Loop time of 0.39475 on 1 procs for 517 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 = -409.948759688 -409.948880995 -409.948880995 Force two-norm initial, final = 0.10609 5.12409e-11 Force max component initial, final = 0.0862354 4.12998e-11 Final line search alpha, max atom move = 1 4.12998e-11 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33402 | 0.33402 | 0.33402 | 0.0 | 84.62 Neigh | 0.0091994 | 0.0091994 | 0.0091994 | 0.0 | 2.33 Comm | 0.012482 | 0.012482 | 0.012482 | 0.0 | 3.16 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00043821 | 0.00043821 | 0.00043821 | 0.0 | 0.11 Other | | 0.03853 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 1313094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313094 -409.97329 -409.97329 -97.553283 22.619257 -47.349816 -267.92929 -409.97329 0 1313100 -409.97365 -409.97365 56.359731 38.747517 114.34388 15.987798 -409.97365 0 1313200 -409.97376 -409.97376 -1.6417802 2.7401015 -3.811122 -3.8543201 -409.97376 0 1313300 -409.97376 -409.97376 2.8879515 4.8755742 3.0430483 0.74523188 -409.97376 0 1313400 -409.97376 -409.97376 0.20964456 2.3605526 -0.77573535 -0.95588362 -409.97376 0 1313500 -409.97376 -409.97376 -0.96707279 -1.3007464 -0.40645413 -1.1940178 -409.97376 0 1313600 -409.97376 -409.97376 -0.60014864 -0.25407396 -0.74204663 -0.80432533 -409.97376 0 1313700 -409.97376 -409.97376 -0.25430722 -0.369849 -0.068607269 -0.32446539 -409.97376 0 1313800 -409.97376 -409.97376 0.073810322 0.064304869 0.075245195 0.081880902 -409.97376 0 1313900 -409.97376 -409.97376 0.0080040372 0.010052288 0.0061677634 0.0077920608 -409.97376 0 1314000 -409.97376 -409.97376 3.2397522e-05 0.00017953595 -8.9553279e-05 7.2098938e-06 -409.97376 0 1314100 -409.97376 -409.97376 7.347043e-06 5.4879468e-06 5.8598862e-06 1.0693296e-05 -409.97376 0 1314200 -409.97376 -409.97376 2.7881831e-07 4.7047272e-07 4.0661212e-07 -4.062992e-08 -409.97376 0 1314279 -409.97376 -409.97376 -1.3833113e-08 -1.0266024e-08 -2.1503074e-08 -9.7302416e-09 -409.97376 0 Loop time of 0.899167 on 1 procs for 1185 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 = -409.973285367 -409.973762829 -409.973762829 Force two-norm initial, final = 0.251749 2.24445e-11 Force max component initial, final = 0.229505 1.84177e-11 Final line search alpha, max atom move = 1 1.84177e-11 Iterations, force evaluations = 1185 2370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76864 | 0.76864 | 0.76864 | 0.0 | 85.48 Neigh | 0.012399 | 0.012399 | 0.012399 | 0.0 | 1.38 Comm | 0.028376 | 0.028376 | 0.028376 | 0.0 | 3.16 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.03 Modify | 0.0010488 | 0.0010488 | 0.0010488 | 0.0 | 0.12 Other | | 0.08846 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 1314279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314279 -410.00882 -410.00882 -155.16294 32.102319 -71.373035 -426.21812 -410.00882 0 1314300 -410.00977 -410.00977 58.743872 68.884535 104.48523 2.8618537 -410.00977 0 1314400 -410.00985 -410.00985 -6.4913773 -10.827728 -8.2374551 -0.40894871 -410.00985 0 1314500 -410.00985 -410.00985 -3.2539921 -1.0568407 -4.2624165 -4.442719 -410.00985 0 1314600 -410.00985 -410.00985 -1.5321765 -1.2572576 -2.0144623 -1.3248097 -410.00985 0 1314700 -410.00986 -410.00986 0.018338943 -0.096096033 0.19176164 -0.040648781 -410.00986 0 1314800 -410.00986 -410.00986 -0.77844471 -0.74880477 -0.8720257 -0.71450367 -410.00986 0 1314900 -410.00986 -410.00986 -0.10810224 -0.16444626 -0.037825266 -0.1220352 -410.00986 0 1315000 -410.00986 -410.00986 -0.010279498 0.012042042 -0.13402283 0.091142297 -410.00986 0 1315100 -410.00986 -410.00986 -3.1200832e-05 0.00072687926 -0.00063482765 -0.00018565411 -410.00986 0 1315200 -410.00986 -410.00986 -2.6428451e-07 -2.4924457e-07 -1.8949111e-07 -3.5411784e-07 -410.00986 0 1315300 -410.00986 -410.00986 2.7168181e-09 5.3374192e-09 5.8286563e-09 -3.0156213e-09 -410.00986 0 1315309 -410.00986 -410.00986 -1.4002543e-09 -1.6162988e-09 -1.165096e-09 -1.419368e-09 -410.00986 0 Loop time of 0.804952 on 1 procs for 1030 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 = -410.008824835 -410.009856023 -410.009856023 Force two-norm initial, final = 0.393942 2.92626e-12 Force max component initial, final = 0.365061 1.38413e-12 Final line search alpha, max atom move = 1 1.38413e-12 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68087 | 0.68087 | 0.68087 | 0.0 | 84.59 Neigh | 0.018658 | 0.018658 | 0.018658 | 0.0 | 2.32 Comm | 0.025428 | 0.025428 | 0.025428 | 0.0 | 3.16 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00090885 | 0.00090885 | 0.00090885 | 0.0 | 0.11 Other | | 0.07889 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 1315309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315309 -410.05471 -410.05471 -186.59974 85.111577 -88.465281 -556.44551 -410.05471 0 1315400 -410.05635 -410.05635 -3.5359469 11.878904 -13.375815 -9.1109297 -410.05635 0 1315500 -410.05636 -410.05636 0.50909899 1.5120791 -1.5709934 1.5862113 -410.05636 0 1315600 -410.05636 -410.05636 2.050606 0.73987097 1.2781831 4.1337639 -410.05636 0 1315700 -410.05636 -410.05636 -0.10190786 -0.10491663 -0.11217065 -0.088636302 -410.05636 0 1315800 -410.05636 -410.05636 -1.5072263e-05 0.0023888422 0.0014532174 -0.0038872763 -410.05636 0 1315900 -410.05636 -410.05636 -4.9300199e-06 -8.5634981e-06 -1.9017845e-05 1.2791284e-05 -410.05636 0 1315989 -410.05636 -410.05636 -6.3027575e-09 -1.9588542e-08 3.1913591e-08 -3.1233321e-08 -410.05636 0 Loop time of 0.536813 on 1 procs for 680 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 = -410.054709629 -410.05635805 -410.05635805 Force two-norm initial, final = 0.514535 1.88181e-10 Force max component initial, final = 0.476535 3.50387e-11 Final line search alpha, max atom move = 1 3.50387e-11 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44393 | 0.44393 | 0.44393 | 0.0 | 82.70 Neigh | 0.023029 | 0.023029 | 0.023029 | 0.0 | 4.29 Comm | 0.017139 | 0.017139 | 0.017139 | 0.0 | 3.19 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00059986 | 0.00059986 | 0.00059986 | 0.0 | 0.11 Other | | 0.05201 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 1315989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315989 -410.10929 -410.10929 -197.81898 154.39264 -99.939475 -647.91011 -410.10929 0 1316000 -410.11114 -410.11114 5.1517967 -52.595505 32.834716 35.21618 -410.11114 0 1316100 -410.11148 -410.11148 0.93193889 -3.8875617 1.8323373 4.8510411 -410.11148 0 1316200 -410.11148 -410.11148 1.9426525 2.4637599 -0.44002652 3.8042239 -410.11148 0 1316300 -410.11148 -410.11148 0.63176521 0.67958897 0.019327953 1.1963787 -410.11148 0 1316400 -410.11148 -410.11148 -0.024542231 0.34392902 -0.097799485 -0.31975623 -410.11148 0 1316500 -410.11148 -410.11148 -0.00033409271 0.00050097871 -0.00024475053 -0.0012585063 -410.11148 0 1316511 -410.11148 -410.11148 0.00059785182 0.0019998992 -0.0039516258 0.003745282 -410.11148 0 Loop time of 0.446527 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 = -410.109293827 -410.111482723 -410.111482723 Force two-norm initial, final = 0.605738 5.47851e-06 Force max component initial, final = 0.55477 3.38305e-06 Final line search alpha, max atom move = 1 3.38305e-06 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36291 | 0.36291 | 0.36291 | 0.0 | 81.27 Neigh | 0.025103 | 0.025103 | 0.025103 | 0.0 | 5.62 Comm | 0.014661 | 0.014661 | 0.014661 | 0.0 | 3.28 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.12 Other | | 0.04321 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 63 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1316511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316511 -410.16952 -410.16952 -200.11581 206.27126 -108.83422 -697.78449 -410.16952 0 1316600 -410.17204 -410.17204 0.33371802 -0.055237568 -3.1022256 4.1586173 -410.17204 0 1316700 -410.17206 -410.17206 0.10306238 -0.20313216 0.13924443 0.37307487 -410.17206 0 1316800 -410.17206 -410.17206 0.042920885 0.080738475 0.071144277 -0.023120098 -410.17206 0 1316900 -410.17206 -410.17206 -0.00031328914 0.0043237174 -0.0090244656 0.0037608808 -410.17206 0 1317000 -410.17206 -410.17206 2.0032016e-05 0.00037230871 -0.00021255131 -9.9661347e-05 -410.17206 0 1317100 -410.17206 -410.17206 1.8080052e-06 1.3646136e-06 1.3228905e-06 2.7365115e-06 -410.17206 0 1317200 -410.17206 -410.17206 -1.4188379e-08 -7.3203147e-08 4.2440979e-08 -1.180297e-08 -410.17206 0 1317300 -410.17206 -410.17206 -4.4415396e-09 -5.4782161e-09 -4.4940864e-09 -3.3523165e-09 -410.17206 0 1317330 -410.17206 -410.17206 -7.0514325e-09 -1.882296e-08 -3.8004385e-09 1.4691011e-09 -410.17206 0 Loop time of 0.655727 on 1 procs for 819 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 = -410.169524253 -410.172057397 -410.172057397 Force two-norm initial, final = 0.660074 1.86547e-11 Force max component initial, final = 0.597368 1.6108e-11 Final line search alpha, max atom move = 1 1.6108e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54473 | 0.54473 | 0.54473 | 0.0 | 83.07 Neigh | 0.026331 | 0.026331 | 0.026331 | 0.0 | 4.02 Comm | 0.020984 | 0.020984 | 0.020984 | 0.0 | 3.20 Output | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.06 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.12 Other | | 0.06251 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1317330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317330 -410.23089 -410.23089 -194.58182 232.86037 -114.81417 -701.79166 -410.23089 0 1317400 -410.23341 -410.23341 5.5445106 3.4585033 21.588209 -8.4131808 -410.23341 0 1317500 -410.23344 -410.23344 1.6133316 2.1891791 0.329242 2.3215736 -410.23344 0 1317600 -410.23344 -410.23344 0.52365687 -0.47952782 0.018238699 2.0322597 -410.23344 0 1317700 -410.23344 -410.23344 -1.4700137 -0.77549501 -1.425297 -2.2092492 -410.23344 0 1317800 -410.23344 -410.23344 -0.014319115 -0.10262756 0.021096493 0.03857372 -410.23344 0 1317900 -410.23344 -410.23344 -0.0032002977 -0.0023419752 -0.0054091639 -0.001849754 -410.23344 0 1318000 -410.23344 -410.23344 -0.0009484656 -0.0011346252 -0.00068567899 -0.0010250926 -410.23344 0 1318100 -410.23344 -410.23344 1.126001e-06 1.5545343e-05 1.2417333e-05 -2.4584673e-05 -410.23344 0 1318134 -410.23344 -410.23344 -1.4951967e-08 1.9710145e-08 -4.0750103e-08 -2.3815943e-08 -410.23344 0 Loop time of 0.636737 on 1 procs for 804 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 = -410.230886842 -410.233442131 -410.233442131 Force two-norm initial, final = 0.669898 7.31616e-11 Force max component initial, final = 0.60069 3.48758e-11 Final line search alpha, max atom move = 1 3.48758e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53638 | 0.53638 | 0.53638 | 0.0 | 84.24 Neigh | 0.017217 | 0.017217 | 0.017217 | 0.0 | 2.70 Comm | 0.019794 | 0.019794 | 0.019794 | 0.0 | 3.11 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.11 Other | | 0.06249 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 1318134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318134 -410.28749 -410.28749 -171.92968 242.17878 -112.44992 -645.5179 -410.28749 0 1318200 -410.28958 -410.28958 -10.314679 2.7793575 -3.7749162 -29.948477 -410.28958 0 1318300 -410.28962 -410.28962 -3.8930327 -5.9048992 -4.1477912 -1.6264078 -410.28962 0 1318400 -410.28962 -410.28962 -2.3865067 0.83955709 -2.3755459 -5.6235312 -410.28962 0 1318500 -410.28962 -410.28962 5.5191948 5.8967293 -0.92903812 11.589893 -410.28962 0 1318600 -410.28962 -410.28962 -0.13827522 0.25425545 -0.50152236 -0.16755875 -410.28962 0 1318700 -410.28962 -410.28962 -0.0040569883 -0.0053156816 -0.001442319 -0.0054129644 -410.28962 0 1318800 -410.28962 -410.28962 -0.00012963088 -0.0002382749 -6.5970113e-05 -8.4647619e-05 -410.28962 0 1318900 -410.28962 -410.28962 6.8137061e-08 5.7141569e-07 6.878509e-07 -1.0548554e-06 -410.28962 0 1319000 -410.28962 -410.28962 3.8321365e-08 5.7199246e-08 1.3232238e-08 4.4532609e-08 -410.28962 0 1319079 -410.28962 -410.28962 -8.4605922e-09 -6.4608568e-09 -1.6015734e-08 -2.9051855e-09 -410.28962 0 Loop time of 0.753298 on 1 procs for 945 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 = -410.287488705 -410.289624897 -410.289624897 Force two-norm initial, final = 0.623594 1.60164e-11 Force max component initial, final = 0.552428 1.37051e-11 Final line search alpha, max atom move = 1 1.37051e-11 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61251 | 0.61251 | 0.61251 | 0.0 | 81.31 Neigh | 0.045114 | 0.045114 | 0.045114 | 0.0 | 5.99 Comm | 0.024667 | 0.024667 | 0.024667 | 0.0 | 3.27 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.11 Other | | 0.07006 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 116 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1319079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319079 -410.33223 -410.33223 -125.50857 233.39282 -98.838393 -511.08013 -410.33223 0 1319100 -410.33341 -410.33341 6.7440747 2.5766878 2.1274701 15.528066 -410.33341 0 1319200 -410.33354 -410.33354 -0.38924455 -0.64045951 -0.65567587 0.12840171 -410.33354 0 1319300 -410.33354 -410.33354 -0.1377484 -0.79341961 -0.12631982 0.50649424 -410.33354 0 1319400 -410.33354 -410.33354 0.48099625 0.61406238 0.34368467 0.48524171 -410.33354 0 1319500 -410.33354 -410.33354 0.0022749521 -0.049420407 0.00020080588 0.056044457 -410.33354 0 1319600 -410.33354 -410.33354 -0.00015381913 0.0037621665 0.003571075 -0.0077946988 -410.33354 0 1319700 -410.33354 -410.33354 -0.00055750331 -0.00064042148 -0.00070912991 -0.00032295853 -410.33354 0 1319800 -410.33354 -410.33354 -4.2946765e-07 5.7117636e-06 -6.598585e-06 -4.0158157e-07 -410.33354 0 1319887 -410.33354 -410.33354 5.9131336e-08 7.9116234e-08 3.5185699e-08 6.3092074e-08 -410.33354 0 Loop time of 0.625273 on 1 procs for 808 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.332230725 -410.333542917 -410.333542917 Force two-norm initial, final = 0.50702 9.22851e-11 Force max component initial, final = 0.437312 6.76728e-11 Final line search alpha, max atom move = 1 6.76728e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52713 | 0.52713 | 0.52713 | 0.0 | 84.30 Neigh | 0.016842 | 0.016842 | 0.016842 | 0.0 | 2.69 Comm | 0.019689 | 0.019689 | 0.019689 | 0.0 | 3.15 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.03 Modify | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 0.11 Other | | 0.06072 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 1319887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319887 -410.35777 -410.35777 -55.674087 201.3716 -76.024146 -292.36972 -410.35777 0 1319900 -410.3581 -410.3581 6.1691244 83.130539 -26.554761 -38.068405 -410.3581 0 1320000 -410.3582 -410.3582 -0.39820587 1.3882495 -2.6961525 0.11328537 -410.3582 0 1320100 -410.3582 -410.3582 0.53743823 0.87123107 -0.31765881 1.0587424 -410.3582 0 1320200 -410.3582 -410.3582 0.0076492383 0.001928467 0.016999917 0.0040193313 -410.3582 0 1320300 -410.3582 -410.3582 8.7931598e-06 -3.180102e-05 -3.7695436e-05 9.5875936e-05 -410.3582 0 1320391 -410.3582 -410.3582 -9.3314378e-10 5.8519065e-10 -6.2843252e-09 2.8997032e-09 -410.3582 0 Loop time of 0.393484 on 1 procs for 504 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 = -410.35777385 -410.358200868 -410.358200868 Force two-norm initial, final = 0.319728 6.93036e-12 Force max component initial, final = 0.250143 5.37685e-12 Final line search alpha, max atom move = 1 5.37685e-12 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32572 | 0.32572 | 0.32572 | 0.0 | 82.78 Neigh | 0.017006 | 0.017006 | 0.017006 | 0.0 | 4.32 Comm | 0.01271 | 0.01271 | 0.01271 | 0.0 | 3.23 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.03 Modify | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.11 Other | | 0.03751 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 1320391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320391 -410.35857 -410.35857 28.415549 142.66348 -50.004366 -7.4124704 -410.35857 0 1320400 -410.35861 -410.35861 -13.491327 -36.803271 -2.0505154 -1.6201948 -410.35861 0 1320500 -410.35862 -410.35862 -3.3633134 -4.5043126 -2.3352882 -3.2503393 -410.35862 0 1320600 -410.35862 -410.35862 -1.1519268 -1.7306203 0.90060299 -2.625763 -410.35862 0 1320700 -410.35862 -410.35862 -0.45043548 -0.59878334 -0.966867 0.2143439 -410.35862 0 1320800 -410.35862 -410.35862 -0.50892153 -1.3417927 -2.1941363 2.0091644 -410.35862 0 1320900 -410.35862 -410.35862 -0.035265891 -0.0048065156 0.030240863 -0.13123202 -410.35862 0 1321000 -410.35862 -410.35862 -0.02697844 -0.015236431 0.043535996 -0.10923489 -410.35862 0 1321100 -410.35862 -410.35862 -0.0089554332 -0.016655103 -0.0023934787 -0.0078177183 -410.35862 0 1321200 -410.35862 -410.35862 6.6103684e-07 3.6375992e-07 9.1854034e-07 7.0081027e-07 -410.35862 0 1321300 -410.35862 -410.35862 9.0648841e-09 2.3301578e-08 1.5914991e-08 -1.2021916e-08 -410.35862 0 1321327 -410.35862 -410.35862 1.4884436e-08 3.2849378e-08 2.7505373e-08 -1.5701442e-08 -410.35862 0 Loop time of 0.701225 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 = -410.358572721 -410.35861989 -410.35861989 Force two-norm initial, final = 0.132034 4.33248e-11 Force max component initial, final = 0.122053 2.81014e-11 Final line search alpha, max atom move = 1 2.81014e-11 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60674 | 0.60674 | 0.60674 | 0.0 | 86.53 Neigh | 0.0030611 | 0.0030611 | 0.0030611 | 0.0 | 0.44 Comm | 0.021411 | 0.021411 | 0.021411 | 0.0 | 3.05 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.03 Modify | 0.00079656 | 0.00079656 | 0.00079656 | 0.0 | 0.11 Other | | 0.06904 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1321327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321327 -410.33306 -410.33306 112.57575 61.583875 -26.625624 302.76901 -410.33306 0 1321400 -410.33361 -410.33361 -1.0494985 4.373333 -6.0535892 -1.4682392 -410.33361 0 1321500 -410.33361 -410.33361 -2.0783238 -4.5030619 -0.064348917 -1.6675606 -410.33361 0 1321600 -410.33361 -410.33361 -1.6699831 -0.22012426 -3.4192934 -1.3705317 -410.33361 0 1321700 -410.33362 -410.33362 -0.61115828 0.81621782 -1.3831779 -1.2665147 -410.33362 0 1321800 -410.33362 -410.33362 -0.15488036 -0.13091976 -0.33720717 0.0034858592 -410.33362 0 1321900 -410.33362 -410.33362 -0.19600162 -0.25976978 -0.11957069 -0.2086644 -410.33362 0 1322000 -410.33362 -410.33362 -0.026037121 -0.077938883 -0.069130056 0.068957577 -410.33362 0 1322084 -410.33362 -410.33362 -0.00013565336 0.00012647454 -0.00037738114 -0.00015605347 -410.33362 0 Loop time of 0.579843 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 = -410.333059678 -410.333615236 -410.333615236 Force two-norm initial, final = 0.282927 9.56591e-06 Force max component initial, final = 0.259033 1.79845e-06 Final line search alpha, max atom move = 1 1.79845e-06 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49146 | 0.49146 | 0.49146 | 0.0 | 84.76 Neigh | 0.013444 | 0.013444 | 0.013444 | 0.0 | 2.32 Comm | 0.018494 | 0.018494 | 0.018494 | 0.0 | 3.19 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.11 Other | | 0.05567 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 1322084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322084 -410.28428 -410.28428 181.02273 -32.194549 -9.4813185 584.74407 -410.28428 0 1322100 -410.28584 -410.28584 27.5162 37.790047 21.178682 23.579872 -410.28584 0 1322200 -410.28605 -410.28605 -6.5214516 -12.028198 -1.23117 -6.3049873 -410.28605 0 1322300 -410.28606 -410.28606 1.245714 1.2205596 1.3229537 1.1936288 -410.28606 0 1322400 -410.28606 -410.28606 -0.073062352 -0.80012474 -0.11702805 0.69796574 -410.28606 0 1322500 -410.28606 -410.28606 0.026678452 0.022270089 0.031526351 0.026238917 -410.28606 0 1322600 -410.28606 -410.28606 -2.6030361e-05 -5.7726095e-05 -0.00016584976 0.00014548477 -410.28606 0 1322700 -410.28606 -410.28606 -1.9556305e-07 -1.090838e-07 3.4890404e-07 -8.2650939e-07 -410.28606 0 1322800 -410.28606 -410.28606 -1.7502336e-09 -1.9740047e-09 -2.1583381e-09 -1.1183581e-09 -410.28606 0 Loop time of 0.584287 on 1 procs for 716 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 = -410.284276763 -410.286058345 -410.286058345 Force two-norm initial, final = 0.531057 3.89202e-12 Force max component initial, final = 0.50032 1.847e-12 Final line search alpha, max atom move = 1 1.847e-12 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4778 | 0.4778 | 0.4778 | 0.0 | 81.77 Neigh | 0.031777 | 0.031777 | 0.031777 | 0.0 | 5.44 Comm | 0.019124 | 0.019124 | 0.019124 | 0.0 | 3.27 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.11 Other | | 0.05483 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 1322800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322800 -410.21829 -410.21829 222.30979 -127.44323 0.48865289 793.88395 -410.21829 0 1322900 -410.22141 -410.22141 -1.3523623 -1.0465176 -1.2174832 -1.793086 -410.22141 0 1323000 -410.22141 -410.22141 0.20150444 0.076851306 0.25230774 0.27535428 -410.22141 0 1323100 -410.22141 -410.22141 0.81850986 0.17760122 1.7759101 0.50201824 -410.22141 0 1323200 -410.22141 -410.22141 0.0078991285 -0.24950403 0.031832003 0.24136941 -410.22141 0 1323300 -410.22141 -410.22141 -0.0082803578 -0.0064955901 -0.01086651 -0.0074789737 -410.22141 0 1323400 -410.22141 -410.22141 0.00029152285 6.3024335e-05 0.00064900404 0.00016254017 -410.22141 0 1323500 -410.22141 -410.22141 1.1215041e-06 2.4565182e-06 -2.6066339e-06 3.514628e-06 -410.22141 0 1323600 -410.22141 -410.22141 -1.3855588e-07 -8.8173444e-08 -1.725404e-07 -1.5495379e-07 -410.22141 0 1323624 -410.22141 -410.22141 1.3117705e-08 1.9666162e-08 1.1085482e-08 8.6014706e-09 -410.22141 0 Loop time of 0.67586 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 = -410.218290074 -410.221407393 -410.221407393 Force two-norm initial, final = 0.727062 2.59684e-11 Force max component initial, final = 0.67936 1.68354e-11 Final line search alpha, max atom move = 1 1.68354e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56758 | 0.56758 | 0.56758 | 0.0 | 83.98 Neigh | 0.019675 | 0.019675 | 0.019675 | 0.0 | 2.91 Comm | 0.021459 | 0.021459 | 0.021459 | 0.0 | 3.18 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.11 Other | | 0.06625 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 1323624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323624 -410.14184 -410.14184 241.17487 -204.57095 7.9690486 920.12651 -410.14184 0 1323700 -410.14586 -410.14586 21.781086 18.723718 27.65994 18.959601 -410.14586 0 1323800 -410.14589 -410.14589 -1.2732047 -3.0871829 -2.0228397 1.2904085 -410.14589 0 1323900 -410.14589 -410.14589 -0.021090974 0.56623823 -0.31681963 -0.31269152 -410.14589 0 1324000 -410.14589 -410.14589 -0.18607298 -0.19980872 -0.22885133 -0.12955887 -410.14589 0 1324100 -410.14589 -410.14589 0.00031710986 0.00036579442 0.00039363173 0.00019190344 -410.14589 0 1324200 -410.14589 -410.14589 1.3585314e-06 3.2100735e-05 2.358504e-05 -5.161018e-05 -410.14589 0 1324300 -410.14589 -410.14589 5.6203887e-09 -1.2508192e-07 1.6421687e-07 -2.2273782e-08 -410.14589 0 1324396 -410.14589 -410.14589 6.5656922e-08 -6.5726413e-09 -5.980747e-08 2.6335088e-07 -410.14589 0 Loop time of 0.636728 on 1 procs for 772 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 = -410.141835486 -410.145894249 -410.145894249 Force two-norm initial, final = 0.851139 2.31617e-10 Force max component initial, final = 0.787526 2.25351e-10 Final line search alpha, max atom move = 1 2.25351e-10 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52817 | 0.52817 | 0.52817 | 0.0 | 82.95 Neigh | 0.025654 | 0.025654 | 0.025654 | 0.0 | 4.03 Comm | 0.02114 | 0.02114 | 0.02114 | 0.0 | 3.32 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.11 Other | | 0.06089 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 1324396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324396 -410.06118 -410.06118 253.69538 -240.44587 18.825348 982.70666 -410.06118 0 1324400 -410.06333 -410.06333 -1107.1384 -1096.3512 -1913.1399 -311.9242 -410.06333 0 1324500 -410.06565 -410.06565 1.5856635 2.5052577 0.17117589 2.080557 -410.06565 0 1324600 -410.06566 -410.06566 2.1583932 1.6995033 4.925572 -0.1498956 -410.06566 0 1324700 -410.06566 -410.06566 1.8051363 2.1223247 0.21434655 3.0787378 -410.06566 0 1324800 -410.06566 -410.06566 0.063462907 0.085419162 0.073064918 0.03190464 -410.06566 0 1324900 -410.06566 -410.06566 0.00057888661 -0.0052151303 -0.010156638 0.017108428 -410.06566 0 1325000 -410.06566 -410.06566 8.6452237e-06 7.820062e-05 0.00047321967 -0.00052548462 -410.06566 0 1325100 -410.06566 -410.06566 3.6219611e-08 -2.1749173e-06 1.9025704e-06 3.8100574e-07 -410.06566 0 1325143 -410.06566 -410.06566 2.6399948e-08 9.6888024e-08 1.0691701e-07 -1.2460519e-07 -410.06566 0 Loop time of 0.604728 on 1 procs for 747 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 = -410.061175572 -410.065657442 -410.065657442 Force two-norm initial, final = 0.912357 5.21567e-10 Force max component initial, final = 0.841246 1.06645e-10 Final line search alpha, max atom move = 1 1.06645e-10 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50614 | 0.50614 | 0.50614 | 0.0 | 83.70 Neigh | 0.019524 | 0.019524 | 0.019524 | 0.0 | 3.23 Comm | 0.019894 | 0.019894 | 0.019894 | 0.0 | 3.29 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.03 Modify | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 0.11 Other | | 0.05835 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1325143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325143 -409.98204 -409.98204 267.33815 -228.63803 31.846947 998.80554 -409.98204 0 1325200 -409.98639 -409.98639 12.049208 14.992774 17.985221 3.1696281 -409.98639 0 1325300 -409.98648 -409.98648 0.38704889 5.499495 -3.8684908 -0.46985758 -409.98648 0 1325400 -409.98648 -409.98648 0.2721142 0.39332322 0.38632578 0.036693588 -409.98648 0 1325500 -409.98648 -409.98648 -0.00069538153 0.00044950261 0.0021929919 -0.0047286391 -409.98648 0 1325600 -409.98648 -409.98648 -5.8405342e-05 -8.451048e-05 -3.2728305e-05 -5.7977241e-05 -409.98648 0 1325700 -409.98648 -409.98648 -7.6439355e-07 1.2544305e-07 2.9117841e-07 -2.7098021e-06 -409.98648 0 1325800 -409.98648 -409.98648 -1.0966387e-07 -1.1243624e-07 -1.0393014e-07 -1.1262523e-07 -409.98648 0 1325884 -409.98648 -409.98648 -2.5507533e-08 -4.4233954e-08 -1.4490372e-08 -1.7798274e-08 -409.98648 0 Loop time of 0.582134 on 1 procs for 741 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.982039006 -409.986484298 -409.986484298 Force two-norm initial, final = 0.922636 4.36375e-11 Force max component initial, final = 0.855202 3.78912e-11 Final line search alpha, max atom move = 1 3.78912e-11 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47799 | 0.47799 | 0.47799 | 0.0 | 82.11 Neigh | 0.028377 | 0.028377 | 0.028377 | 0.0 | 4.87 Comm | 0.020278 | 0.020278 | 0.020278 | 0.0 | 3.48 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 0.11 Other | | 0.05473 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 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 : 1325884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325884 -409.90938 -409.90938 275.55355 -183.38415 41.025436 969.01935 -409.90938 0 1325900 -409.9129 -409.9129 -48.301546 -35.746367 -22.902659 -86.255611 -409.9129 0 1326000 -409.91338 -409.91338 -3.4415796 0.33179059 -3.4876407 -7.1688886 -409.91338 0 1326100 -409.91339 -409.91339 -0.8536003 -0.65030282 -0.13137052 -1.7791275 -409.91339 0 1326200 -409.91339 -409.91339 0.51696962 0.44579957 0.68282358 0.4222857 -409.91339 0 1326300 -409.91339 -409.91339 0.18821243 0.22662638 0.18411066 0.15390024 -409.91339 0 1326400 -409.91339 -409.91339 0.00038727805 0.0010593008 5.5409865e-05 4.7123483e-05 -409.91339 0 1326500 -409.91339 -409.91339 6.2771427e-05 0.00020688028 0.000430091 -0.000448657 -409.91339 0 1326600 -409.91339 -409.91339 4.6906797e-08 -6.5712313e-07 8.1474053e-07 -1.6897012e-08 -409.91339 0 1326700 -409.91339 -409.91339 5.3359651e-09 1.1553028e-08 -3.2911725e-09 7.74604e-09 -409.91339 0 1326748 -409.91339 -409.91339 1.7352149e-09 5.6282085e-09 3.9126741e-10 -8.1383139e-10 -409.91339 0 Loop time of 0.697639 on 1 procs for 864 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.909380016 -409.91339121 -409.91339121 Force two-norm initial, final = 0.88657 6.06883e-12 Force max component initial, final = 0.829884 4.82209e-12 Final line search alpha, max atom move = 1 4.82209e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57812 | 0.57812 | 0.57812 | 0.0 | 82.87 Neigh | 0.028717 | 0.028717 | 0.028717 | 0.0 | 4.12 Comm | 0.022815 | 0.022815 | 0.022815 | 0.0 | 3.27 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.11 Other | | 0.06703 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 1326748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326748 -409.84672 -409.84672 268.56527 -124.20063 41.208149 888.68828 -409.84672 0 1326800 -409.84989 -409.84989 -24.001671 -10.413604 -53.220651 -8.3707579 -409.84989 0 1326900 -409.84998 -409.84998 -0.84218838 0.7201161 -4.1139431 0.86726183 -409.84998 0 1327000 -409.84998 -409.84998 -0.9663215 -1.3196293 0.034193003 -1.6135282 -409.84998 0 1327100 -409.84998 -409.84998 -0.094612622 0.28504225 0.46435674 -1.0332369 -409.84998 0 1327200 -409.84998 -409.84998 0.0007745494 0.0013176398 0.0010365382 -3.0529831e-05 -409.84998 0 1327300 -409.84998 -409.84998 4.1960122e-07 -2.1162191e-06 -1.9931319e-06 5.3681546e-06 -409.84998 0 1327400 -409.84998 -409.84998 2.0883966e-07 -5.0398226e-07 2.6042055e-07 8.7008068e-07 -409.84998 0 1327476 -409.84998 -409.84998 -4.5310223e-08 -5.9464943e-08 -3.2866001e-08 -4.3599724e-08 -409.84998 0 Loop time of 0.549512 on 1 procs for 728 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 = -409.846719761 -409.849983184 -409.849983184 Force two-norm initial, final = 0.805416 7.00469e-11 Force max component initial, final = 0.761269 5.09573e-11 Final line search alpha, max atom move = 1 5.09573e-11 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45392 | 0.45392 | 0.45392 | 0.0 | 82.60 Neigh | 0.025835 | 0.025835 | 0.025835 | 0.0 | 4.70 Comm | 0.018011 | 0.018011 | 0.018011 | 0.0 | 3.28 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.03 Modify | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 0.10 Other | | 0.05103 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 1327476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327476 -409.79566 -409.79566 239.75568 -74.557132 31.619682 762.2045 -409.79566 0 1327500 -409.79782 -409.79782 46.859741 164.34154 8.1397131 -31.902031 -409.79782 0 1327600 -409.798 -409.798 5.8331891 10.17197 12.245271 -4.9176737 -409.798 0 1327700 -409.79801 -409.79801 3.0901946 0.78068657 0.33906457 8.1508327 -409.79801 0 1327800 -409.79801 -409.79801 1.431221 -0.080541395 3.2904759 1.0837285 -409.79801 0 1327900 -409.79801 -409.79801 0.3767855 0.55030952 0.5712329 0.0088140939 -409.79801 0 1328000 -409.79801 -409.79801 0.00061685932 0.0052088203 -0.0010257361 -0.0023325062 -409.79801 0 1328100 -409.79801 -409.79801 -0.0012068367 0.0022022363 -0.0057303465 -9.2399876e-05 -409.79801 0 1328200 -409.79801 -409.79801 -0.00019038163 -0.00021651985 -0.00017832962 -0.00017629543 -409.79801 0 1328300 -409.79801 -409.79801 -8.494744e-08 -3.8284321e-08 -1.1175793e-07 -1.0480007e-07 -409.79801 0 1328332 -409.79801 -409.79801 -2.953681e-09 -4.2802032e-09 -4.2010746e-09 -3.7976511e-10 -409.79801 0 Loop time of 0.682483 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 = -409.795657965 -409.798008516 -409.798008516 Force two-norm initial, final = 0.686337 8.04664e-12 Force max component initial, final = 0.653075 3.66846e-12 Final line search alpha, max atom move = 1 3.66846e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55595 | 0.55595 | 0.55595 | 0.0 | 81.46 Neigh | 0.036917 | 0.036917 | 0.036917 | 0.0 | 5.41 Comm | 0.022701 | 0.022701 | 0.022701 | 0.0 | 3.33 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.11 Other | | 0.06598 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 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 : 1328332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328332 -409.75629 -409.75629 191.73515 -48.182905 17.036861 606.3515 -409.75629 0 1328400 -409.75773 -409.75773 -5.5226851 20.448285 -19.001643 -18.014697 -409.75773 0 1328500 -409.75775 -409.75775 1.688499 2.4630977 0.9489139 1.6534854 -409.75775 0 1328600 -409.75775 -409.75775 2.1067985 2.7105508 2.0011029 1.6087419 -409.75775 0 1328700 -409.75775 -409.75775 0.06594342 0.080385299 0.057636627 0.059808334 -409.75775 0 1328800 -409.75775 -409.75775 -0.00026107559 0.00012062572 -0.00070995175 -0.00019390076 -409.75775 0 1328900 -409.75775 -409.75775 5.5155359e-05 5.0327311e-05 7.3819917e-05 4.1318848e-05 -409.75775 0 1329000 -409.75775 -409.75775 1.7876876e-07 3.0763408e-06 -3.2651521e-06 7.2511752e-07 -409.75775 0 1329100 -409.75775 -409.75775 -2.1638578e-08 -7.9411322e-08 5.1186717e-08 -3.6691129e-08 -409.75775 0 1329115 -409.75775 -409.75775 1.0322423e-07 1.1308186e-07 9.503452e-08 1.0155632e-07 -409.75775 0 Loop time of 0.613081 on 1 procs for 783 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 = -409.756290246 -409.757751637 -409.757751637 Force two-norm initial, final = 0.544033 1.54121e-10 Force max component initial, final = 0.519648 9.69338e-11 Final line search alpha, max atom move = 1 9.69338e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51405 | 0.51405 | 0.51405 | 0.0 | 83.85 Neigh | 0.018412 | 0.018412 | 0.018412 | 0.0 | 3.00 Comm | 0.019561 | 0.019561 | 0.019561 | 0.0 | 3.19 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.12 Other | | 0.06017 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 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 : 1329115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329115 -409.72841 -409.72841 135.54401 -37.27578 4.8973996 439.0104 -409.72841 0 1329200 -409.72915 -409.72915 -3.0097502 -0.53653855 -6.1499542 -2.3427579 -409.72915 0 1329300 -409.72916 -409.72916 -0.5599386 1.4713702 -2.4383725 -0.71281355 -409.72916 0 1329400 -409.72916 -409.72916 -0.060731953 -0.86772197 0.15990341 0.5256227 -409.72916 0 1329500 -409.72916 -409.72916 -0.042574701 -0.030652634 -0.11699261 0.019921138 -409.72916 0 1329600 -409.72916 -409.72916 -0.00010924838 -4.3841013e-05 -0.00018892748 -9.4976642e-05 -409.72916 0 1329700 -409.72916 -409.72916 -9.6089645e-08 -2.9809237e-07 -6.3596206e-07 6.457855e-07 -409.72916 0 1329800 -409.72916 -409.72916 1.2120957e-07 1.1198938e-07 1.1806719e-07 1.3357213e-07 -409.72916 0 1329831 -409.72916 -409.72916 -8.7762812e-09 1.7643784e-09 -6.7409163e-09 -2.1352306e-08 -409.72916 0 Loop time of 0.576363 on 1 procs for 716 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.728413218 -409.72915709 -409.72915709 Force two-norm initial, final = 0.392934 2.11897e-11 Force max component initial, final = 0.376301 1.83014e-11 Final line search alpha, max atom move = 1 1.83014e-11 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48269 | 0.48269 | 0.48269 | 0.0 | 83.75 Neigh | 0.016905 | 0.016905 | 0.016905 | 0.0 | 2.93 Comm | 0.018334 | 0.018334 | 0.018334 | 0.0 | 3.18 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.11 Other | | 0.05766 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1329831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329831 -409.71254 -409.71254 82.979331 -22.1073 0.25307517 270.79222 -409.71254 0 1329900 -409.7128 -409.7128 -4.1916363 4.2240207 -7.1388203 -9.6601094 -409.7128 0 1330000 -409.71281 -409.71281 -0.20641697 0.5469726 0.055560481 -1.221784 -409.71281 0 1330100 -409.71281 -409.71281 -0.27557049 -0.52283753 -0.53470292 0.23082897 -409.71281 0 1330200 -409.71281 -409.71281 -1.264071 -1.8051341 -0.76244811 -1.2246307 -409.71281 0 1330300 -409.71281 -409.71281 -0.00082657723 -0.00038946309 -0.00040944727 -0.0016808213 -409.71281 0 1330353 -409.71281 -409.71281 0.00029231423 -0.0067797819 0.0018336391 0.0058230855 -409.71281 0 Loop time of 0.416157 on 1 procs for 522 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.712541402 -409.712805789 -409.712805789 Force two-norm initial, final = 0.241121 7.84591e-06 Force max component initial, final = 0.232141 5.81263e-06 Final line search alpha, max atom move = 1 5.81263e-06 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34487 | 0.34487 | 0.34487 | 0.0 | 82.87 Neigh | 0.015094 | 0.015094 | 0.015094 | 0.0 | 3.63 Comm | 0.013366 | 0.013366 | 0.013366 | 0.0 | 3.21 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00048018 | 0.00048018 | 0.00048018 | 0.0 | 0.12 Other | | 0.04227 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 1330353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330353 -409.70956 -409.70956 39.915858 12.363494 1.5454764 105.8386 -409.70956 0 1330400 -409.7096 -409.7096 0.31946349 1.9043797 -1.1934226 0.24743334 -409.7096 0 1330500 -409.7096 -409.7096 0.50887427 1.1869774 -1.3289475 1.6685929 -409.7096 0 1330600 -409.7096 -409.7096 0.35286443 0.2154369 -0.37015083 1.2133072 -409.7096 0 1330700 -409.7096 -409.7096 0.50002673 0.748393 -0.67395087 1.4256381 -409.7096 0 1330800 -409.7096 -409.7096 -1.1314523 -1.3945336 -0.73776254 -1.2620607 -409.7096 0 1330900 -409.7096 -409.7096 -0.089692259 -0.074625882 -0.12201277 -0.072438125 -409.7096 0 1331000 -409.7096 -409.7096 -0.0017082169 -0.0023433574 -0.0014916503 -0.001289643 -409.7096 0 1331012 -409.7096 -409.7096 -6.3780386e-05 -0.00023976454 -0.00036301991 0.0004114433 -409.7096 0 Loop time of 0.496026 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 = -409.709563468 -409.709598654 -409.709598654 Force two-norm initial, final = 0.0936157 1.29597e-06 Force max component initial, final = 0.0907387 3.5274e-07 Final line search alpha, max atom move = 1 3.5274e-07 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42555 | 0.42555 | 0.42555 | 0.0 | 85.79 Neigh | 0.0047455 | 0.0047455 | 0.0047455 | 0.0 | 0.96 Comm | 0.015291 | 0.015291 | 0.015291 | 0.0 | 3.08 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.03 Modify | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.12 Other | | 0.04973 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 1331012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331012 -409.71953 -409.71953 -2.4098197 49.106427 3.8325744 -60.168461 -409.71953 0 1331100 -409.71958 -409.71958 -0.079340764 -0.35828407 -1.1481376 1.2683994 -409.71958 0 1331200 -409.71958 -409.71958 0.17595893 0.82574974 0.10198401 -0.39985694 -409.71958 0 1331300 -409.71958 -409.71958 -0.20138585 0.013870939 -0.46250833 -0.15552017 -409.71958 0 1331400 -409.71958 -409.71958 -0.033256574 -0.10861482 -0.046673528 0.055518628 -409.71958 0 1331500 -409.71958 -409.71958 -0.0012819536 -0.0046191051 -0.0038917885 0.0046650328 -409.71958 0 1331521 -409.71958 -409.71958 -0.008295729 -0.0042523689 -0.012258483 -0.0083763347 -409.71958 0 Loop time of 0.383248 on 1 procs for 509 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.719528632 -409.719577239 -409.719577239 Force two-norm initial, final = 0.0736647 1.35216e-05 Force max component initial, final = 0.051586 1.05099e-05 Final line search alpha, max atom move = 1 1.05099e-05 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32612 | 0.32612 | 0.32612 | 0.0 | 85.09 Neigh | 0.0062339 | 0.0062339 | 0.0062339 | 0.0 | 1.63 Comm | 0.01205 | 0.01205 | 0.01205 | 0.0 | 3.14 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.12 Other | | 0.03831 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 1331521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331521 -409.74133 -409.74133 -57.528898 60.782027 1.9575345 -235.32626 -409.74133 0 1331600 -409.74164 -409.74164 -4.758642 3.3845257 -13.159715 -4.5007364 -409.74164 0 1331700 -409.74164 -409.74164 -0.48619919 -0.79690326 -0.21271105 -0.44898326 -409.74164 0 1331800 -409.74164 -409.74164 0.21330802 -0.22279725 0.29680037 0.56592094 -409.74164 0 1331900 -409.74164 -409.74164 -0.067241017 -0.29547651 0.065450896 0.028302564 -409.74164 0 1332000 -409.74164 -409.74164 -0.0049014415 -8.2561435e-06 -0.0085764987 -0.0061195695 -409.74164 0 1332100 -409.74164 -409.74164 -2.8670192e-07 9.9605781e-06 -1.6681973e-05 5.861289e-06 -409.74164 0 1332200 -409.74164 -409.74164 -5.4763242e-07 -5.5428255e-07 -5.7979394e-07 -5.0882079e-07 -409.74164 0 1332297 -409.74164 -409.74164 1.2409169e-08 -3.0349637e-10 1.6852478e-08 2.0678526e-08 -409.74164 0 Loop time of 0.603384 on 1 procs for 776 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 = -409.741328072 -409.741642946 -409.741642946 Force two-norm initial, final = 0.221175 2.29523e-11 Force max component initial, final = 0.201757 1.77294e-11 Final line search alpha, max atom move = 1 1.77294e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51208 | 0.51208 | 0.51208 | 0.0 | 84.87 Neigh | 0.010306 | 0.010306 | 0.010306 | 0.0 | 1.71 Comm | 0.018833 | 0.018833 | 0.018833 | 0.0 | 3.12 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 0.13 Other | | 0.06128 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 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 : 1332297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332297 -409.77384 -409.77384 -124.127 55.573508 -7.0759482 -420.87857 -409.77384 0 1332300 -409.77405 -409.77405 202.20872 -162.20161 134.21987 634.60789 -409.77405 0 1332400 -409.77469 -409.77469 0.080415912 0.089512977 -0.63383636 0.78557112 -409.77469 0 1332500 -409.77469 -409.77469 -0.61610365 -0.28711399 -0.74156534 -0.81963164 -409.77469 0 1332600 -409.77469 -409.77469 -0.010205896 -0.0038551704 -1.643547e-05 -0.026746083 -409.77469 0 1332700 -409.77469 -409.77469 9.6200469e-05 0.00016167083 6.1354066e-05 6.5576508e-05 -409.77469 0 1332776 -409.77469 -409.77469 6.1119301e-07 -1.0416922e-07 8.6579326e-07 1.071955e-06 -409.77469 0 Loop time of 0.372035 on 1 procs for 479 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 = -409.77383553 -409.77469406 -409.77469406 Force two-norm initial, final = 0.382579 1.38707e-09 Force max component initial, final = 0.36082 9.19035e-10 Final line search alpha, max atom move = 1 9.19035e-10 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30983 | 0.30983 | 0.30983 | 0.0 | 83.28 Neigh | 0.013302 | 0.013302 | 0.013302 | 0.0 | 3.58 Comm | 0.012024 | 0.012024 | 0.012024 | 0.0 | 3.23 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00047636 | 0.00047636 | 0.00047636 | 0.0 | 0.13 Other | | 0.03631 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 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 : 1332776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332776 -409.81707 -409.81707 -192.69267 53.719932 -21.962971 -609.83498 -409.81707 0 1332800 -409.81862 -409.81862 -6.0712354 -8.113088 24.382357 -34.482975 -409.81862 0 1332900 -409.81874 -409.81874 -2.7864543 -0.97412206 -3.3719289 -4.0133119 -409.81874 0 1333000 -409.81875 -409.81875 -0.65181973 -0.69037341 -0.54518175 -0.71990404 -409.81875 0 1333100 -409.81875 -409.81875 -0.46108129 -0.38452888 -0.040205088 -0.95850991 -409.81875 0 1333182 -409.81875 -409.81875 -0.047708108 -0.037696611 -0.043039191 -0.062388522 -409.81875 0 Loop time of 0.328535 on 1 procs for 406 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.817065489 -409.818745951 -409.818745951 Force two-norm initial, final = 0.548973 9.76325e-05 Force max component initial, final = 0.522749 5.3483e-05 Final line search alpha, max atom move = 1 5.3483e-05 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25695 | 0.25695 | 0.25695 | 0.0 | 78.21 Neigh | 0.029731 | 0.029731 | 0.029731 | 0.0 | 9.05 Comm | 0.011421 | 0.011421 | 0.011421 | 0.0 | 3.48 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.02 Modify | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.10 Other | | 0.03001 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1333182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333182 -409.87178 -409.87178 -248.32062 71.018187 -35.746416 -780.23364 -409.87178 0 1333200 -409.87413 -409.87413 -11.217357 -134.71164 212.34017 -111.2806 -409.87413 0 1333300 -409.87443 -409.87443 -7.836504 -12.041997 -5.4118169 -6.0556983 -409.87443 0 1333400 -409.87445 -409.87445 -3.2658109 -5.7044731 -3.1896017 -0.90335784 -409.87445 0 1333500 -409.87445 -409.87445 -1.6303903 0.19431224 -2.5781128 -2.5073703 -409.87445 0 1333600 -409.87445 -409.87445 -0.2322392 -0.3783464 -0.48241094 0.16403972 -409.87445 0 1333700 -409.87445 -409.87445 -0.074098042 -0.062534513 0.058952523 -0.21871214 -409.87445 0 1333800 -409.87445 -409.87445 -0.14161781 -0.17581369 -0.1787034 -0.07033635 -409.87445 0 1333900 -409.87445 -409.87445 0.010496199 -0.12185835 0.33647755 -0.18313061 -409.87445 0 1334000 -409.87445 -409.87445 8.8662904e-05 4.6535177e-05 0.00020845456 1.099897e-05 -409.87445 0 1334002 -409.87445 -409.87445 0.00034448357 0.00029639645 0.00025170349 0.00048535078 -409.87445 0 Loop time of 0.631263 on 1 procs for 820 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 = -409.871778014 -409.87445165 -409.87445165 Force two-norm initial, final = 0.700851 5.76097e-07 Force max component initial, final = 0.668692 4.16006e-07 Final line search alpha, max atom move = 1 4.16006e-07 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5211 | 0.5211 | 0.5211 | 0.0 | 82.55 Neigh | 0.028049 | 0.028049 | 0.028049 | 0.0 | 4.44 Comm | 0.020427 | 0.020427 | 0.020427 | 0.0 | 3.24 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.03 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.11 Other | | 0.06079 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 1334002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334002 -409.93798 -409.93798 -278.96598 109.53783 -41.689973 -904.74579 -409.93798 0 1334100 -409.94153 -409.94153 9.3792059 17.046064 -12.704117 23.795671 -409.94153 0 1334200 -409.94159 -409.94159 0.15998792 0.13308621 0.31455265 0.032324908 -409.94159 0 1334300 -409.94159 -409.94159 -0.38002154 0.086004865 -0.61930451 -0.60676499 -409.94159 0 1334400 -409.94159 -409.94159 0.007784467 -0.0076369118 0.022694157 0.0082961557 -409.94159 0 1334500 -409.94159 -409.94159 0.002746134 0.0026785821 0.0058397268 -0.00027990699 -409.94159 0 1334600 -409.94159 -409.94159 5.382809e-05 4.9380999e-05 8.4631258e-05 2.7472012e-05 -409.94159 0 1334700 -409.94159 -409.94159 9.651982e-07 1.2718115e-06 6.6356349e-07 9.6021965e-07 -409.94159 0 1334800 -409.94159 -409.94159 -2.3787447e-09 -3.7429734e-09 -3.862316e-09 4.6905534e-10 -409.94159 0 1334810 -409.94159 -409.94159 -1.7192908e-08 -2.2293476e-08 2.0121049e-09 -3.1297353e-08 -409.94159 0 Loop time of 0.633421 on 1 procs for 808 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 = -409.937980312 -409.941593287 -409.941593287 Force two-norm initial, final = 0.81475 3.30534e-11 Force max component initial, final = 0.775222 2.68204e-11 Final line search alpha, max atom move = 1 2.68204e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50933 | 0.50933 | 0.50933 | 0.0 | 80.41 Neigh | 0.04235 | 0.04235 | 0.04235 | 0.0 | 6.69 Comm | 0.021173 | 0.021173 | 0.021173 | 0.0 | 3.34 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.03 Modify | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 0.12 Other | | 0.05967 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 Neighbor list builds = 108 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1334810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334810 -410.01375 -410.01375 -284.83449 154.19586 -37.717485 -970.98185 -410.01375 0 1334900 -410.01797 -410.01797 -46.917477 -26.084074 -54.537562 -60.130794 -410.01797 0 1335000 -410.01802 -410.01802 0.74771514 0.63149661 0.16469917 1.4469496 -410.01802 0 1335100 -410.01802 -410.01802 0.49609511 -0.08423118 1.2818277 0.29068882 -410.01802 0 1335200 -410.01802 -410.01802 -0.70096331 -0.76196263 -0.68344785 -0.65747946 -410.01802 0 1335300 -410.01802 -410.01802 -0.20380353 -0.27169304 -0.15214893 -0.18756863 -410.01802 0 1335400 -410.01802 -410.01802 -0.064939864 -0.11560171 0.074258716 -0.1534766 -410.01802 0 1335500 -410.01802 -410.01802 -0.20792287 -0.30072499 -0.064157461 -0.25888617 -410.01802 0 1335600 -410.01802 -410.01802 -0.0019428787 -0.0017307978 -0.0051140216 0.0010161834 -410.01802 0 1335641 -410.01802 -410.01802 2.6181275e-05 7.8783108e-05 -1.8764195e-05 1.8524911e-05 -410.01802 0 Loop time of 0.656332 on 1 procs for 831 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 = -410.013745606 -410.018024205 -410.018024205 Force two-norm initial, final = 0.87943 2.80038e-07 Force max component initial, final = 0.831758 6.74567e-08 Final line search alpha, max atom move = 1 6.74567e-08 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53646 | 0.53646 | 0.53646 | 0.0 | 81.74 Neigh | 0.03339 | 0.03339 | 0.03339 | 0.0 | 5.09 Comm | 0.021749 | 0.021749 | 0.021749 | 0.0 | 3.31 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00074387 | 0.00074387 | 0.00074387 | 0.0 | 0.11 Other | | 0.06383 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1335641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335641 -410.09512 -410.09512 -274.26846 187.442 -28.117459 -982.12992 -410.09512 0 1335700 -410.09951 -410.09951 -28.235492 -10.278692 -69.284985 -5.1428 -410.09951 0 1335800 -410.09967 -410.09967 2.8266151 3.3601798 2.2619553 2.8577103 -410.09967 0 1335900 -410.09967 -410.09967 -1.0135353 -0.55239044 -2.42566 -0.062555303 -410.09967 0 1336000 -410.09967 -410.09967 -0.045172363 -0.13733337 -0.07773518 0.079551457 -410.09967 0 1336100 -410.09967 -410.09967 -0.38427404 -0.0050332184 -0.58326897 -0.56451992 -410.09967 0 1336200 -410.09967 -410.09967 -0.079939636 -0.18872882 -0.14426884 0.093178751 -410.09967 0 1336300 -410.09967 -410.09967 -0.011417714 -0.036111373 -0.015270036 0.017128267 -410.09967 0 1336400 -410.09967 -410.09967 -0.00045053179 5.0096955e-05 -0.0011377843 -0.00026390802 -410.09967 0 1336412 -410.09967 -410.09967 8.2952801e-05 0.00034066899 -0.00019087453 9.9063936e-05 -410.09967 0 Loop time of 0.617842 on 1 procs for 771 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.095118991 -410.099672773 -410.099672773 Force two-norm initial, final = 0.895421 4.25827e-07 Force max component initial, final = 0.841089 2.91608e-07 Final line search alpha, max atom move = 1 2.91608e-07 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49467 | 0.49467 | 0.49467 | 0.0 | 80.06 Neigh | 0.042564 | 0.042564 | 0.042564 | 0.0 | 6.89 Comm | 0.021054 | 0.021054 | 0.021054 | 0.0 | 3.41 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.03 Modify | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.11 Other | | 0.05868 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 108 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1336412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336412 -410.17674 -410.17674 -259.16862 189.83126 -20.6269 -946.71024 -410.17674 0 1336500 -410.18113 -410.18113 0.74600359 1.1553325 2.0919309 -1.0092527 -410.18113 0 1336600 -410.18113 -410.18113 1.8583014 4.6437704 0.094929496 0.83620447 -410.18113 0 1336700 -410.18113 -410.18113 0.76095146 -0.98748209 3.1837966 0.086539812 -410.18113 0 1336800 -410.18113 -410.18113 -0.14213563 0.0013896694 0.009117951 -0.4369145 -410.18113 0 1336900 -410.18113 -410.18113 0.0016917888 0.0019747314 0.0014896023 0.0016110327 -410.18113 0 1337000 -410.18113 -410.18113 2.4545336e-05 2.1245965e-05 4.2827577e-05 9.5624672e-06 -410.18113 0 1337100 -410.18113 -410.18113 4.4302861e-09 2.8362822e-08 -1.6377259e-08 1.3052951e-09 -410.18113 0 1337200 -410.18113 -410.18113 -6.8676867e-09 -8.187053e-09 -6.3557124e-09 -6.0602948e-09 -410.18113 0 1337221 -410.18113 -410.18113 3.0979876e-09 3.9893404e-09 3.7283179e-09 1.5763046e-09 -410.18113 0 Loop time of 0.639683 on 1 procs for 809 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.176740063 -410.18113222 -410.18113222 Force two-norm initial, final = 0.865821 5.69749e-12 Force max component initial, final = 0.810557 3.41397e-12 Final line search alpha, max atom move = 1 3.41397e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53265 | 0.53265 | 0.53265 | 0.0 | 83.27 Neigh | 0.021069 | 0.021069 | 0.021069 | 0.0 | 3.29 Comm | 0.020978 | 0.020978 | 0.020978 | 0.0 | 3.28 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 0.12 Other | | 0.06408 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 1337221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337221 -410.25246 -410.25246 -244.78241 150.7508 -21.119475 -863.97856 -410.25246 0 1337300 -410.25618 -410.25618 13.595361 11.54465 19.82839 9.413043 -410.25618 0 1337400 -410.2562 -410.2562 -1.9364629 -0.77578971 -2.6642555 -2.3693434 -410.2562 0 1337500 -410.2562 -410.2562 -1.4111103 -2.0559814 -1.1485737 -1.0287758 -410.2562 0 1337600 -410.2562 -410.2562 -1.5404313 -1.877097 -3.3797525 0.63555574 -410.2562 0 1337700 -410.2562 -410.2562 -0.24563278 -0.081732182 -0.22866885 -0.42649729 -410.2562 0 1337800 -410.2562 -410.2562 -0.25921812 -0.44962541 -0.28508448 -0.042944469 -410.2562 0 1337900 -410.2562 -410.2562 -0.1201187 -0.36236092 -0.0011141472 0.0031189812 -410.2562 0 1338000 -410.2562 -410.2562 -0.032360283 -0.038375205 -0.032533602 -0.026172043 -410.2562 0 1338070 -410.2562 -410.2562 -0.00010667157 -5.9388296e-05 -4.1996053e-05 -0.00021863035 -410.2562 0 Loop time of 0.629924 on 1 procs for 849 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.25245722 -410.256204676 -410.256204676 Force two-norm initial, final = 0.787393 3.31322e-07 Force max component initial, final = 0.739556 1.87185e-07 Final line search alpha, max atom move = 1 1.87185e-07 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52647 | 0.52647 | 0.52647 | 0.0 | 83.58 Neigh | 0.019901 | 0.019901 | 0.019901 | 0.0 | 3.16 Comm | 0.020374 | 0.020374 | 0.020374 | 0.0 | 3.23 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 0.13 Other | | 0.06219 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 1338070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338070 -410.31565 -410.31565 -221.47453 79.000432 -24.813616 -718.6104 -410.31565 0 1338100 -410.31813 -410.31813 -3.8528538 43.051934 -107.10382 52.493328 -410.31813 0 1338200 -410.31826 -410.31826 0.55998697 0.95929654 1.0030599 -0.28239554 -410.31826 0 1338300 -410.31826 -410.31826 0.72135469 0.58253158 0.4193047 1.1622278 -410.31826 0 1338400 -410.31826 -410.31826 0.66912829 1.3795638 0.12750606 0.50031499 -410.31826 0 1338500 -410.31826 -410.31826 2.616036 3.2595136 0.91250547 3.6760888 -410.31826 0 1338600 -410.31826 -410.31826 0.050122059 0.067942359 0.023800629 0.058623189 -410.31826 0 1338700 -410.31826 -410.31826 0.1635757 -0.14907725 0.40519677 0.23460757 -410.31826 0 1338800 -410.31826 -410.31826 0.050534013 -0.16451149 -0.097325793 0.41343933 -410.31826 0 1338900 -410.31826 -410.31826 4.87124e-05 9.3960484e-06 9.3033747e-05 4.3707405e-05 -410.31826 0 1339000 -410.31826 -410.31826 4.0168421e-06 4.1034291e-06 3.5945542e-06 4.352543e-06 -410.31826 0 1339092 -410.31826 -410.31826 3.6131878e-10 4.1961149e-09 1.066748e-09 -4.1789065e-09 -410.31826 0 Loop time of 0.746972 on 1 procs for 1022 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 = -410.31564845 -410.318263671 -410.318263671 Force two-norm initial, final = 0.649821 8.18425e-12 Force max component initial, final = 0.614993 3.58975e-12 Final line search alpha, max atom move = 1 3.58975e-12 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62752 | 0.62752 | 0.62752 | 0.0 | 84.01 Neigh | 0.020397 | 0.020397 | 0.020397 | 0.0 | 2.73 Comm | 0.024475 | 0.024475 | 0.024475 | 0.0 | 3.28 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.03 Modify | 0.00087738 | 0.00087738 | 0.00087738 | 0.0 | 0.12 Other | | 0.0735 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 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 : 1339092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339092 -410.35958 -410.35958 -173.58711 -5.5942802 -19.035622 -496.13143 -410.35958 0 1339100 -410.36048 -410.36048 168.28807 262.40844 37.698807 204.75698 -410.36048 0 1339200 -410.36082 -410.36082 -16.860962 -15.364991 -5.2089721 -30.008921 -410.36082 0 1339300 -410.36083 -410.36083 -0.86517123 -0.85306655 -1.0179599 -0.72448722 -410.36083 0 1339400 -410.36083 -410.36083 -0.0025607051 -0.0069038009 0.0040388832 -0.0048171975 -410.36083 0 1339500 -410.36083 -410.36083 -1.4683607e-05 -6.5050742e-06 1.5075527e-06 -3.9053299e-05 -410.36083 0 1339589 -410.36083 -410.36083 7.9470557e-09 7.650701e-09 6.6473987e-10 1.5525726e-08 -410.36083 0 Loop time of 0.386978 on 1 procs for 497 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.359575211 -410.360827052 -410.360827052 Force two-norm initial, final = 0.446444 1.5057e-11 Force max component initial, final = 0.424515 1.32859e-11 Final line search alpha, max atom move = 1 1.32859e-11 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31998 | 0.31998 | 0.31998 | 0.0 | 82.69 Neigh | 0.015195 | 0.015195 | 0.015195 | 0.0 | 3.93 Comm | 0.012807 | 0.012807 | 0.012807 | 0.0 | 3.31 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.11 Other | | 0.03847 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1339589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339589 -410.37877 -410.37877 -98.16482 -88.891925 2.6067376 -208.20927 -410.37877 0 1339600 -410.37897 -410.37897 -5.6077245 5.4545698 -2.032706 -20.245037 -410.37897 0 1339700 -410.37901 -410.37901 2.7689101 2.6853621 2.8529015 2.7684668 -410.37901 0 1339800 -410.37901 -410.37901 -0.060399264 -0.070302441 -0.06214252 -0.04875283 -410.37901 0 1339900 -410.37901 -410.37901 0.0085537918 0.027132738 0.030565212 -0.032036574 -410.37901 0 1340000 -410.37901 -410.37901 8.6164264e-07 1.1821612e-05 1.6030574e-05 -2.5267258e-05 -410.37901 0 1340100 -410.37901 -410.37901 -2.4916176e-09 6.564616e-09 -2.3694919e-09 -1.1669977e-08 -410.37901 0 1340104 -410.37901 -410.37901 -2.657864e-08 -2.246655e-08 -4.5852219e-08 -1.1417149e-08 -410.37901 0 Loop time of 0.40648 on 1 procs for 515 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 = -410.378767313 -410.379013379 -410.379013379 Force two-norm initial, final = 0.203094 4.59832e-11 Force max component initial, final = 0.178129 3.92238e-11 Final line search alpha, max atom move = 1 3.92238e-11 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33864 | 0.33864 | 0.33864 | 0.0 | 83.31 Neigh | 0.012777 | 0.012777 | 0.012777 | 0.0 | 3.14 Comm | 0.013524 | 0.013524 | 0.013524 | 0.0 | 3.33 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.03 Modify | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.12 Other | | 0.04096 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1340104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340104 -410.37128 -410.37128 -8.5724093 -163.40084 36.683381 101.00023 -410.37128 0 1340200 -410.37138 -410.37138 0.74856773 0.021927794 1.7520408 0.47173458 -410.37138 0 1340300 -410.37138 -410.37138 2.0111898 1.2237411 2.2962845 2.5135437 -410.37138 0 1340400 -410.37138 -410.37138 0.51844096 0.1340777 1.3420753 0.079169862 -410.37138 0 1340500 -410.37138 -410.37138 -1.7203214 -1.6678443 -2.2544829 -1.2386369 -410.37138 0 1340600 -410.37138 -410.37138 0.01900768 0.019932005 0.023447134 0.013643902 -410.37138 0 1340700 -410.37138 -410.37138 0.029268649 0.024755199 0.019266913 0.043783836 -410.37138 0 1340723 -410.37138 -410.37138 -0.027691994 -0.023469808 -0.023519315 -0.03608686 -410.37138 0 Loop time of 0.471768 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 = -410.371283375 -410.371384376 -410.371384376 Force two-norm initial, final = 0.171781 5.17119e-05 Force max component initial, final = 0.139784 3.08689e-05 Final line search alpha, max atom move = 1 3.08689e-05 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40418 | 0.40418 | 0.40418 | 0.0 | 85.67 Neigh | 0.0041544 | 0.0041544 | 0.0041544 | 0.0 | 0.88 Comm | 0.014748 | 0.014748 | 0.014748 | 0.0 | 3.13 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.03 Modify | 0.00056052 | 0.00056052 | 0.00056052 | 0.0 | 0.12 Other | | 0.048 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1340723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340723 -410.33983 -410.33983 74.610245 -224.18283 74.789613 373.22396 -410.33983 0 1340800 -410.34057 -410.34057 -8.0482439 -12.499485 -26.076565 14.431319 -410.34057 0 1340900 -410.34058 -410.34058 -0.78627663 0.77350473 -1.5858116 -1.5465231 -410.34058 0 1341000 -410.34058 -410.34058 -0.012453283 -0.0017163566 -0.065359941 0.029716448 -410.34058 0 1341100 -410.34058 -410.34058 0.0058590094 0.0070561198 0.008362087 0.0021588213 -410.34058 0 1341200 -410.34058 -410.34058 1.7372341e-06 4.4949622e-06 2.3223525e-06 -1.6056123e-06 -410.34058 0 1341296 -410.34058 -410.34058 6.2779624e-10 -8.2285059e-10 3.5034678e-09 -7.9722852e-10 -410.34058 0 Loop time of 0.428539 on 1 procs for 573 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.339828096 -410.340579374 -410.340579374 Force two-norm initial, final = 0.394027 4.25635e-12 Force max component initial, final = 0.319279 2.99702e-12 Final line search alpha, max atom move = 1 2.99702e-12 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35553 | 0.35553 | 0.35553 | 0.0 | 82.96 Neigh | 0.01643 | 0.01643 | 0.01643 | 0.0 | 3.83 Comm | 0.013983 | 0.013983 | 0.013983 | 0.0 | 3.26 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.04 Modify | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.13 Other | | 0.04189 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 1341296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341296 -410.29049 -410.29049 136.05073 -267.67981 107.49321 568.33878 -410.29049 0 1341300 -410.29132 -410.29132 -927.57065 -823.30126 -1265.4236 -693.98706 -410.29132 0 1341400 -410.29215 -410.29215 -5.135158 -7.5735273 -1.2312534 -6.6006933 -410.29215 0 1341500 -410.29215 -410.29215 -2.2301543 0.2809626 -4.8452471 -2.1261783 -410.29215 0 1341600 -410.29215 -410.29215 0.22599695 1.0428894 -0.57407045 0.20917185 -410.29215 0 1341700 -410.29215 -410.29215 0.0010236702 0.01551518 0.024298102 -0.036742271 -410.29215 0 1341800 -410.29215 -410.29215 -0.00038258273 -0.00062940881 0.00022315138 -0.00074149075 -410.29215 0 1341900 -410.29215 -410.29215 -4.424519e-07 5.1732901e-06 -7.4196099e-06 9.1896413e-07 -410.29215 0 1342000 -410.29215 -410.29215 1.3279421e-07 5.6191787e-07 -1.6652524e-06 1.5017172e-06 -410.29215 0 1342100 -410.29215 -410.29215 -7.0856285e-09 1.188276e-08 -4.8364307e-09 -2.8303215e-08 -410.29215 0 1342171 -410.29215 -410.29215 1.138234e-08 1.0902189e-08 1.7356351e-08 5.8884784e-09 -410.29215 0 Loop time of 0.670834 on 1 procs for 875 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.290487139 -410.292148293 -410.292148293 Force two-norm initial, final = 0.571193 1.87672e-11 Force max component initial, final = 0.48622 1.48487e-11 Final line search alpha, max atom move = 1 1.48487e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55923 | 0.55923 | 0.55923 | 0.0 | 83.36 Neigh | 0.021813 | 0.021813 | 0.021813 | 0.0 | 3.25 Comm | 0.022156 | 0.022156 | 0.022156 | 0.0 | 3.30 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 0.11 Other | | 0.06671 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 1342171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342171 -410.23042 -410.23042 175.37632 -287.46411 128.39789 685.19517 -410.23042 0 1342200 -410.23265 -410.23265 0.52552072 -23.697601 36.47295 -11.198787 -410.23265 0 1342300 -410.23277 -410.23277 -1.2266335 2.6348482 -0.30978739 -6.0049615 -410.23277 0 1342400 -410.23277 -410.23277 -0.48918768 -0.60604067 -0.6591524 -0.20236998 -410.23277 0 1342500 -410.23277 -410.23277 -0.34669299 0.090974781 -0.3279328 -0.80312096 -410.23277 0 1342600 -410.23277 -410.23277 0.37621783 0.1941348 -0.74311403 1.6776327 -410.23277 0 1342700 -410.23277 -410.23277 -0.0021370188 0.0047737436 0.078700153 -0.089884952 -410.23277 0 1342800 -410.23277 -410.23277 -0.0050893496 -0.0055114492 -0.0091677902 -0.00058880953 -410.23277 0 1342900 -410.23277 -410.23277 -0.0037267191 -0.0036547968 -0.0037121733 -0.0038131871 -410.23277 0 1343000 -410.23277 -410.23277 -1.3821402e-07 -1.1997413e-07 -1.4136659e-07 -1.5330135e-07 -410.23277 0 1343087 -410.23277 -410.23277 1.4208944e-08 -2.9936849e-08 -4.9320265e-08 1.2188395e-07 -410.23277 0 Loop time of 0.720122 on 1 procs for 916 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 = -410.230415052 -410.232770842 -410.232770842 Force two-norm initial, final = 0.677264 1.16612e-10 Force max component initial, final = 0.586252 1.04265e-10 Final line search alpha, max atom move = 1 1.04265e-10 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59879 | 0.59879 | 0.59879 | 0.0 | 83.15 Neigh | 0.025216 | 0.025216 | 0.025216 | 0.0 | 3.50 Comm | 0.023632 | 0.023632 | 0.023632 | 0.0 | 3.28 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.03 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.11 Other | | 0.07149 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 1343087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343087 -410.28152 -410.28152 -183.03215 -29.720241 35.547317 -554.92352 -410.28152 0 1343100 -410.28283 -410.28283 9.192134 41.339789 24.624502 -38.38789 -410.28283 0 1343200 -410.28308 -410.28308 0.077809027 -0.43999986 1.0005714 -0.32714447 -410.28308 0 1343300 -410.28308 -410.28308 0.40233701 0.44408529 -0.11233295 0.87525869 -410.28308 0 1343400 -410.28308 -410.28308 0.13705775 0.28034086 0.15727461 -0.026442209 -410.28308 0 1343500 -410.28308 -410.28308 0.20730112 -0.20670297 0.27217537 0.55643097 -410.28308 0 1343600 -410.28308 -410.28308 0.00044726321 0.0041501336 -0.0055050698 0.0026967258 -410.28308 0 1343700 -410.28308 -410.28308 0.0012605505 0.0018343484 0.0012737146 0.00067358844 -410.28308 0 1343800 -410.28308 -410.28308 -3.6076826e-09 3.9021314e-06 4.7822626e-07 -4.3911807e-06 -410.28308 0 1343900 -410.28308 -410.28308 6.6348306e-09 1.2078047e-08 9.1752128e-09 -1.3487676e-09 -410.28308 0 1343916 -410.28308 -410.28308 -7.6637636e-09 -6.066845e-09 -3.3388401e-09 -1.3585606e-08 -410.28308 0 Loop time of 0.647322 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 = -410.281519992 -410.283076357 -410.283076357 Force two-norm initial, final = 0.502553 1.328e-11 Force max component initial, final = 0.474855 1.16266e-11 Final line search alpha, max atom move = 1 1.16266e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53814 | 0.53814 | 0.53814 | 0.0 | 83.13 Neigh | 0.022044 | 0.022044 | 0.022044 | 0.0 | 3.41 Comm | 0.021392 | 0.021392 | 0.021392 | 0.0 | 3.30 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.03 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.12 Other | | 0.06481 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 1343916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343916 -410.22132 -410.22132 186.51239 -293.75069 171.96391 681.32394 -410.22132 0 1344000 -410.2236 -410.2236 -39.75445 -60.583213 -9.8039345 -48.876201 -410.2236 0 1344100 -410.22362 -410.22362 -0.45606223 -1.6611201 0.019649262 0.27328419 -410.22362 0 1344200 -410.22362 -410.22362 0.69063944 0.96072721 0.61410614 0.49708497 -410.22362 0 1344300 -410.22362 -410.22362 0.032701182 0.025088042 0.020054022 0.052961481 -410.22362 0 1344400 -410.22362 -410.22362 9.5551905e-06 0.00016530137 -0.00020337082 6.6735022e-05 -410.22362 0 1344500 -410.22362 -410.22362 4.2962058e-07 5.3830778e-07 3.1589871e-07 4.3465524e-07 -410.22362 0 1344600 -410.22362 -410.22362 -1.7871388e-07 -1.1280284e-07 -2.2361722e-07 -1.9972157e-07 -410.22362 0 1344616 -410.22362 -410.22362 -8.7486532e-09 -9.644526e-09 -8.4365762e-09 -8.1648575e-09 -410.22362 0 Loop time of 0.551275 on 1 procs for 700 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.22132052 -410.223617114 -410.223617114 Force two-norm initial, final = 0.682742 1.41079e-11 Force max component initial, final = 0.582933 8.25508e-12 Final line search alpha, max atom move = 1 8.25508e-12 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45685 | 0.45685 | 0.45685 | 0.0 | 82.87 Neigh | 0.020655 | 0.020655 | 0.020655 | 0.0 | 3.75 Comm | 0.018299 | 0.018299 | 0.018299 | 0.0 | 3.32 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.11 Other | | 0.05474 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1344616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344616 -410.16169 -410.16169 205.29926 -250.80833 164.21983 702.48629 -410.16169 0 1344700 -410.164 -410.164 14.029406 5.5633909 28.692812 7.8320135 -410.164 0 1344800 -410.164 -410.164 3.2331432 3.4547983 0.12098558 6.1236456 -410.164 0 1344900 -410.16401 -410.16401 1.5690614 1.8434337 1.874467 0.98928352 -410.16401 0 1345000 -410.16401 -410.16401 -0.44548833 -0.55988033 -2.1493308 1.3727461 -410.16401 0 1345100 -410.16401 -410.16401 -0.0003759931 0.011891238 -0.013380814 0.00036159665 -410.16401 0 1345200 -410.16401 -410.16401 0.00074934146 0.0017561031 0.0017295145 -0.0012375932 -410.16401 0 1345300 -410.16401 -410.16401 -9.1123583e-05 -3.3098712e-05 -0.00012697629 -0.00011329574 -410.16401 0 1345400 -410.16401 -410.16401 1.4233555e-08 -3.7752781e-08 -1.6652862e-08 9.7106308e-08 -410.16401 0 1345418 -410.16401 -410.16401 1.2089606e-08 1.6919313e-08 1.212772e-08 7.2217853e-09 -410.16401 0 Loop time of 0.615101 on 1 procs for 802 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.161688305 -410.164008571 -410.164008571 Force two-norm initial, final = 0.684801 2.50012e-11 Force max component initial, final = 0.601123 1.44835e-11 Final line search alpha, max atom move = 1 1.44835e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51428 | 0.51428 | 0.51428 | 0.0 | 83.61 Neigh | 0.019079 | 0.019079 | 0.019079 | 0.0 | 3.10 Comm | 0.020166 | 0.020166 | 0.020166 | 0.0 | 3.28 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00074053 | 0.00074053 | 0.00074053 | 0.0 | 0.12 Other | | 0.06069 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 1345418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345418 -410.10724 -410.10724 219.56986 -168.37506 148.90637 678.17826 -410.10724 0 1345500 -410.10928 -410.10928 1.4962488 4.4103928 -5.6816468 5.7600004 -410.10928 0 1345600 -410.10929 -410.10929 0.0021328666 0.077113533 -0.016079461 -0.054635473 -410.10929 0 1345700 -410.10929 -410.10929 -0.012980369 -0.099446605 -0.034168696 0.094674193 -410.10929 0 1345800 -410.10929 -410.10929 -0.0034611554 -0.013638826 0.0025906398 0.00066472008 -410.10929 0 1345900 -410.10929 -410.10929 3.0158222e-06 4.4515881e-06 2.5629288e-06 2.0329498e-06 -410.10929 0 1345952 -410.10929 -410.10929 1.1758067e-07 2.5437063e-07 1.294928e-08 8.5422099e-08 -410.10929 0 Loop time of 0.412293 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 = -410.107242156 -410.109291105 -410.109291105 Force two-norm initial, final = 0.640451 2.35365e-10 Force max component initial, final = 0.580414 2.17772e-10 Final line search alpha, max atom move = 1 2.17772e-10 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33965 | 0.33965 | 0.33965 | 0.0 | 82.38 Neigh | 0.019063 | 0.019063 | 0.019063 | 0.0 | 4.62 Comm | 0.013612 | 0.013612 | 0.013612 | 0.0 | 3.30 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.03 Modify | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 0.11 Other | | 0.0394 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 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 : 1345952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345952 -410.06151 -410.06151 220.89617 -73.098263 127.20209 608.58467 -410.06151 0 1346000 -410.06304 -410.06304 29.059993 53.775397 48.384551 -14.979968 -410.06304 0 1346100 -410.06308 -410.06308 0.9454157 1.0616848 0.75347254 1.0210897 -410.06308 0 1346200 -410.06308 -410.06308 0.23919395 -0.046302218 0.38991356 0.37397052 -410.06308 0 1346300 -410.06308 -410.06308 0.0096850852 0.014970301 0.0027311788 0.011353776 -410.06308 0 1346400 -410.06308 -410.06308 4.8427331e-08 4.6527274e-06 1.7793631e-06 -6.2868085e-06 -410.06308 0 1346500 -410.06308 -410.06308 5.3682036e-10 -7.3895681e-09 5.0253848e-09 3.9746444e-09 -410.06308 0 1346589 -410.06308 -410.06308 -3.3987924e-09 -3.4373377e-09 -2.764052e-09 -3.9949875e-09 -410.06308 0 Loop time of 0.526917 on 1 procs for 637 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 = -410.061510432 -410.063084795 -410.063084795 Force two-norm initial, final = 0.560662 5.73706e-12 Force max component initial, final = 0.520943 3.41946e-12 Final line search alpha, max atom move = 1 3.41946e-12 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43038 | 0.43038 | 0.43038 | 0.0 | 81.68 Neigh | 0.026964 | 0.026964 | 0.026964 | 0.0 | 5.12 Comm | 0.017606 | 0.017606 | 0.017606 | 0.0 | 3.34 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.0005877 | 0.0005877 | 0.0005877 | 0.0 | 0.11 Other | | 0.05127 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 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 : 1346589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346589 -410.0266 -410.0266 197.37478 -4.5240817 98.805403 497.84301 -410.0266 0 1346600 -410.02742 -410.02742 31.783263 19.628129 41.72772 33.993941 -410.02742 0 1346700 -410.0276 -410.0276 -1.4631936 -1.9269795 -1.8631937 -0.59940759 -410.0276 0 1346800 -410.0276 -410.0276 -0.0607642 -0.67554834 -0.076194914 0.56945066 -410.0276 0 1346900 -410.0276 -410.0276 -0.1203223 -0.11125136 -0.3480542 0.098338655 -410.0276 0 1347000 -410.0276 -410.0276 -0.00046742796 -0.0011312289 -0.00066017636 0.00038912134 -410.0276 0 1347100 -410.0276 -410.0276 -0.00012115564 -7.9619322e-05 -0.00017117205 -0.00011267554 -410.0276 0 1347189 -410.0276 -410.0276 2.8500717e-08 6.0546617e-08 -2.7728789e-08 5.2684323e-08 -410.0276 0 Loop time of 0.48787 on 1 procs for 600 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 = -410.026595465 -410.027602924 -410.027602924 Force two-norm initial, final = 0.453459 2.81597e-10 Force max component initial, final = 0.426224 5.71111e-11 Final line search alpha, max atom move = 1 5.71111e-11 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40529 | 0.40529 | 0.40529 | 0.0 | 83.07 Neigh | 0.018483 | 0.018483 | 0.018483 | 0.0 | 3.79 Comm | 0.015612 | 0.015612 | 0.015612 | 0.0 | 3.20 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.12 Other | | 0.04779 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 1347189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347189 -410.00344 -410.00344 147.36936 18.006994 65.532278 358.56881 -410.00344 0 1347200 -410.00383 -410.00383 20.993487 16.300005 30.318977 16.36148 -410.00383 0 1347300 -410.00392 -410.00392 -1.1419211 0.27735979 -3.2689954 -0.43412753 -410.00392 0 1347400 -410.00392 -410.00392 -0.44660829 -0.33688117 -1.1945575 0.19161376 -410.00392 0 1347500 -410.00392 -410.00392 -0.35280835 -0.23649745 -0.80958819 -0.012339414 -410.00392 0 1347600 -410.00392 -410.00392 0.28315979 0.050878548 0.22221527 0.57638556 -410.00392 0 1347700 -410.00392 -410.00392 -0.0089478472 -0.0062831479 -0.016809908 -0.0037504858 -410.00392 0 1347800 -410.00392 -410.00392 -0.0013632334 -0.0012693309 -7.1333158e-05 -0.002749036 -410.00392 0 1347900 -410.00392 -410.00392 -4.6253701e-05 -6.3706067e-05 -2.9101e-05 -4.5954035e-05 -410.00392 0 1347902 -410.00392 -410.00392 -8.3008423e-08 -1.4242695e-07 -3.0319201e-07 1.965937e-07 -410.00392 0 Loop time of 0.551819 on 1 procs for 713 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 = -410.003436727 -410.003922676 -410.003922676 Force two-norm initial, final = 0.324436 6.41968e-08 Force max component initial, final = 0.307034 1.27724e-08 Final line search alpha, max atom move = 1 1.27724e-08 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46642 | 0.46642 | 0.46642 | 0.0 | 84.52 Neigh | 0.012978 | 0.012978 | 0.012978 | 0.0 | 2.35 Comm | 0.017588 | 0.017588 | 0.017588 | 0.0 | 3.19 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.03 Modify | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.12 Other | | 0.054 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1347902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347902 -409.99231 -409.99231 86.282264 18.867554 32.02471 207.95453 -409.99231 0 1348000 -409.99245 -409.99245 -0.55959021 -0.38114532 -0.7449984 -0.55262691 -409.99245 0 1348100 -409.99245 -409.99245 -0.57816349 0.24964087 -1.6556948 -0.32843658 -409.99245 0 1348200 -409.99245 -409.99245 -0.16188559 -0.2353892 0.11099264 -0.3612602 -409.99245 0 1348271 -409.99245 -409.99245 0.00019612396 0.00030478087 0.00020706441 7.6526614e-05 -409.99245 0 Loop time of 0.298591 on 1 procs for 369 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 = -409.992312835 -409.992449832 -409.992449832 Force two-norm initial, final = 0.185881 6.31076e-06 Force max component initial, final = 0.178088 1.56809e-06 Final line search alpha, max atom move = 1 1.56809e-06 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24972 | 0.24972 | 0.24972 | 0.0 | 83.63 Neigh | 0.0095458 | 0.0095458 | 0.0095458 | 0.0 | 3.20 Comm | 0.0096083 | 0.0096083 | 0.0096083 | 0.0 | 3.22 Output | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.02 Modify | 0.0003345 | 0.0003345 | 0.0003345 | 0.0 | 0.11 Other | | 0.02934 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1348271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348271 -409.99321 -409.99321 27.195842 25.018077 1.155018 55.414432 -409.99321 0 1348300 -409.99323 -409.99323 -1.9032575 2.0782978 -3.472063 -4.3160075 -409.99323 0 1348400 -409.99323 -409.99323 0.040269835 0.097889151 -0.010508296 0.03342865 -409.99323 0 1348500 -409.99323 -409.99323 -0.00087640903 -0.0022858557 -0.00072438057 0.00038100914 -409.99323 0 1348600 -409.99323 -409.99323 -3.8217152e-05 -4.8809278e-05 2.7090826e-05 -9.2933005e-05 -409.99323 0 1348700 -409.99323 -409.99323 9.3801143e-08 -5.6576176e-07 -1.0836159e-06 1.9307811e-06 -409.99323 0 1348724 -409.99323 -409.99323 6.8975315e-08 9.8472966e-10 1.4939985e-07 5.654137e-08 -409.99323 0 Loop time of 0.350447 on 1 procs for 453 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.993214775 -409.993229103 -409.993229103 Force two-norm initial, final = 0.0541556 1.38529e-10 Force max component initial, final = 0.0474589 1.27956e-10 Final line search alpha, max atom move = 1 1.27956e-10 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30109 | 0.30109 | 0.30109 | 0.0 | 85.92 Neigh | 0.0027719 | 0.0027719 | 0.0027719 | 0.0 | 0.79 Comm | 0.010742 | 0.010742 | 0.010742 | 0.0 | 3.07 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.03 Modify | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.12 Other | | 0.03533 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1348724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348724 -410.00587 -410.00587 -37.149303 20.219124 -29.353631 -102.3134 -410.00587 0 1348800 -410.006 -410.006 0.46371913 0.60242358 -0.16543787 0.95417168 -410.006 0 1348900 -410.006 -410.006 1.1887831 0.99412252 2.1083965 0.46383025 -410.006 0 1349000 -410.006 -410.006 0.30849246 0.28796055 0.40448589 0.23303094 -410.006 0 1349100 -410.006 -410.006 -0.062618654 0.052117597 -0.01959737 -0.22037619 -410.006 0 1349200 -410.006 -410.006 0.0034201386 0.0021100628 0.0026815871 0.005468766 -410.006 0 1349300 -410.006 -410.006 -0.00013868243 6.338472e-05 -1.3422995e-05 -0.000466009 -410.006 0 1349316 -410.006 -410.006 0.00048885793 0.00056188655 0.0007004204 0.00020426682 -410.006 0 Loop time of 0.455357 on 1 procs for 592 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.005871297 -410.005997879 -410.005997879 Force two-norm initial, final = 0.10616 7.93559e-07 Force max component initial, final = 0.0876265 5.99861e-07 Final line search alpha, max atom move = 1 5.99861e-07 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39134 | 0.39134 | 0.39134 | 0.0 | 85.94 Neigh | 0.003432 | 0.003432 | 0.003432 | 0.0 | 0.75 Comm | 0.014154 | 0.014154 | 0.014154 | 0.0 | 3.11 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.03 Modify | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 0.12 Other | | 0.04577 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1349316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349316 -410.02984 -410.02984 -103.63168 11.055885 -59.948857 -262.00207 -410.02984 0 1349400 -410.03031 -410.03031 0.80720891 2.9336223 2.2185955 -2.7305911 -410.03031 0 1349500 -410.03031 -410.03031 -0.52040359 -0.87438481 -0.22656921 -0.46025676 -410.03031 0 1349600 -410.03031 -410.03031 -0.63622046 -1.3619525 -0.49792542 -0.048783482 -410.03031 0 1349700 -410.03031 -410.03031 -0.04904458 -0.060150759 -0.043905985 -0.043076996 -410.03031 0 1349800 -410.03031 -410.03031 0.016411414 0.012586451 0.015118782 0.02152901 -410.03031 0 1349900 -410.03031 -410.03031 -1.7149504e-05 -5.8424568e-05 2.427175e-05 -1.7295693e-05 -410.03031 0 1350000 -410.03031 -410.03031 -5.3255881e-08 -8.6961871e-07 2.9845668e-07 4.1139439e-07 -410.03031 0 1350100 -410.03031 -410.03031 2.028731e-08 9.7148192e-09 2.3365842e-08 2.7781268e-08 -410.03031 0 1350183 -410.03031 -410.03031 -4.1817369e-09 -7.5878879e-09 -4.4473282e-09 -5.0999466e-10 -410.03031 0 Loop time of 0.694335 on 1 procs for 867 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 = -410.0298365 -410.030309085 -410.030309085 Force two-norm initial, final = 0.248561 7.74142e-12 Force max component initial, final = 0.224384 6.49775e-12 Final line search alpha, max atom move = 1 6.49775e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57919 | 0.57919 | 0.57919 | 0.0 | 83.42 Neigh | 0.023841 | 0.023841 | 0.023841 | 0.0 | 3.43 Comm | 0.022465 | 0.022465 | 0.022465 | 0.0 | 3.24 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Modify | 0.00079465 | 0.00079465 | 0.00079465 | 0.0 | 0.11 Other | | 0.06787 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 1350183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350183 -410.06457 -410.06457 -152.96086 36.332139 -87.115506 -408.09922 -410.06457 0 1350200 -410.06545 -410.06545 126.71742 87.336728 115.62285 177.19269 -410.06545 0 1350300 -410.06555 -410.06555 -2.8868798 -3.483434 -1.3745067 -3.8026987 -410.06555 0 1350400 -410.06555 -410.06555 -0.23741961 -0.20543009 -0.52955288 0.02272413 -410.06555 0 1350500 -410.06555 -410.06555 -0.0163497 -0.01341445 -0.0076070965 -0.028027552 -410.06555 0 1350600 -410.06555 -410.06555 7.2065018e-05 -0.00054926717 0.00084800085 -8.2538635e-05 -410.06555 0 1350700 -410.06555 -410.06555 -1.1195279e-07 -1.1904153e-07 -2.0891144e-07 -7.9053864e-09 -410.06555 0 1350748 -410.06555 -410.06555 -6.0999038e-09 -4.4409287e-10 -1.8014251e-08 1.5863238e-10 -410.06555 0 Loop time of 0.447581 on 1 procs for 565 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 = -410.064566002 -410.065548584 -410.065548584 Force two-norm initial, final = 0.381458 2.01105e-11 Force max component initial, final = 0.349473 1.54244e-11 Final line search alpha, max atom move = 1 1.54244e-11 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36456 | 0.36456 | 0.36456 | 0.0 | 81.45 Neigh | 0.025715 | 0.025715 | 0.025715 | 0.0 | 5.75 Comm | 0.014937 | 0.014937 | 0.014937 | 0.0 | 3.34 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.10 Other | | 0.04179 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1350748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350748 -410.10902 -410.10902 -177.92813 100.41194 -108.4522 -525.74413 -410.10902 0 1350800 -410.11051 -410.11051 -7.7906834 -21.800955 -8.391368 6.8202724 -410.11051 0 1350900 -410.11055 -410.11055 0.40227201 3.8767583 5.4898367 -8.159779 -410.11055 0 1351000 -410.11056 -410.11056 0.08661152 0.18062125 0.022619164 0.056594151 -410.11056 0 1351100 -410.11056 -410.11056 -0.018156402 -0.025226301 -0.012232342 -0.017010562 -410.11056 0 1351200 -410.11056 -410.11056 -6.3544233e-07 -7.2030183e-06 5.9462003e-06 -6.4950894e-07 -410.11056 0 1351214 -410.11056 -410.11056 -5.0991306e-07 -4.3769248e-07 -6.1982012e-07 -4.7222659e-07 -410.11056 0 Loop time of 0.390387 on 1 procs for 466 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 = -410.109024227 -410.110555904 -410.110555904 Force two-norm initial, final = 0.493628 1.1536e-09 Force max component initial, final = 0.450156 5.30635e-10 Final line search alpha, max atom move = 1 5.30635e-10 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30674 | 0.30674 | 0.30674 | 0.0 | 78.57 Neigh | 0.034041 | 0.034041 | 0.034041 | 0.0 | 8.72 Comm | 0.013099 | 0.013099 | 0.013099 | 0.0 | 3.36 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.13 Other | | 0.03592 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 79 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1351214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351214 -410.16118 -410.16118 -186.332 172.85932 -125.22078 -606.63455 -410.16118 0 1351300 -410.16314 -410.16314 -5.7209319 -20.425729 17.474593 -14.211659 -410.16314 0 1351400 -410.16318 -410.16318 2.7872412 2.0385795 0.30823844 6.0149056 -410.16318 0 1351500 -410.16318 -410.16318 1.3967712 -0.48354413 2.9102345 1.7636233 -410.16318 0 1351600 -410.16318 -410.16318 0.037455194 0.087857901 0.17830149 -0.1537938 -410.16318 0 1351700 -410.16318 -410.16318 0.0037758409 0.0038951355 0.0036518117 0.0037805757 -410.16318 0 1351800 -410.16318 -410.16318 1.4620649e-05 -2.2739628e-05 -6.7574124e-05 0.0001341757 -410.16318 0 1351885 -410.16318 -410.16318 -1.7790816e-06 -2.0805289e-06 -2.0881805e-06 -1.1685352e-06 -410.16318 0 Loop time of 0.547259 on 1 procs for 671 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.161182562 -410.163176836 -410.163176836 Force two-norm initial, final = 0.578406 3.36854e-09 Force max component initial, final = 0.519334 1.78745e-09 Final line search alpha, max atom move = 1 1.78745e-09 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44578 | 0.44578 | 0.44578 | 0.0 | 81.46 Neigh | 0.031361 | 0.031361 | 0.031361 | 0.0 | 5.73 Comm | 0.017898 | 0.017898 | 0.017898 | 0.0 | 3.27 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 0.13 Other | | 0.05139 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 1351885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351885 -410.21768 -410.21768 -187.60853 223.49653 -139.35162 -646.97052 -410.21768 0 1351900 -410.21968 -410.21968 34.937846 44.415986 27.379896 33.017655 -410.21968 0 1352000 -410.21993 -410.21993 -8.2096146 -7.5245959 -6.5303677 -10.57388 -410.21993 0 1352100 -410.21993 -410.21993 -3.6245787 1.6907137 -8.8519641 -3.7124856 -410.21993 0 1352200 -410.21993 -410.21993 -0.96744728 3.9315398 -1.0655807 -5.768301 -410.21993 0 1352300 -410.21993 -410.21993 -0.080076403 0.35507235 0.14351185 -0.73881341 -410.21993 0 1352400 -410.21993 -410.21993 -6.2742157e-05 0.0011742096 -0.00055922664 -0.00080320945 -410.21993 0 1352500 -410.21993 -410.21993 -2.545134e-07 1.7220776e-06 4.9043596e-07 -2.9760538e-06 -410.21993 0 1352600 -410.21993 -410.21993 -4.8652934e-08 -4.4891114e-08 -5.3591978e-08 -4.7475709e-08 -410.21993 0 1352700 -410.21993 -410.21993 2.0468521e-09 -1.0011985e-08 4.1591631e-09 1.1993378e-08 -410.21993 0 1352710 -410.21993 -410.21993 -3.8115088e-09 -3.7501767e-09 -2.4317021e-09 -5.2526474e-09 -410.21993 0 Loop time of 0.649989 on 1 procs for 825 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 = -410.217682727 -410.219933926 -410.219933926 Force two-norm initial, final = 0.626107 1.02924e-11 Force max component initial, final = 0.553773 4.49666e-12 Final line search alpha, max atom move = 1 4.49666e-12 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54452 | 0.54452 | 0.54452 | 0.0 | 83.77 Neigh | 0.020709 | 0.020709 | 0.020709 | 0.0 | 3.19 Comm | 0.02073 | 0.02073 | 0.02073 | 0.0 | 3.19 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.03 Modify | 0.00073647 | 0.00073647 | 0.00073647 | 0.0 | 0.11 Other | | 0.06313 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 1352710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352710 -410.27372 -410.27372 -179.52108 248.12603 -149.43262 -637.25665 -410.27372 0 1352800 -410.27587 -410.27587 6.9919811 0.85421505 24.203435 -4.0817065 -410.27587 0 1352900 -410.27588 -410.27588 2.1295221 2.4342699 -0.79401336 4.7483098 -410.27588 0 1352980 -410.27588 -410.27588 0.031496497 -0.043827604 0.083302105 0.05501499 -410.27588 0 Loop time of 0.232809 on 1 procs for 270 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 = -410.27371777 -410.275884115 -410.275884115 Force two-norm initial, final = 0.625472 0.000118055 Force max component initial, final = 0.545366 7.1285e-05 Final line search alpha, max atom move = 1 7.1285e-05 Iterations, force evaluations = 270 540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17961 | 0.17961 | 0.17961 | 0.0 | 77.15 Neigh | 0.023696 | 0.023696 | 0.023696 | 0.0 | 10.18 Comm | 0.0079715 | 0.0079715 | 0.0079715 | 0.0 | 3.42 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.02 Modify | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.11 Other | | 0.02122 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 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 : 1352980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352980 -410.32306 -410.32306 -150.56632 255.74333 -149.00705 -558.43522 -410.32306 0 1353000 -410.32455 -410.32455 27.552881 106.48944 -47.130169 23.299375 -410.32455 0 1353100 -410.32471 -410.32471 -0.8510128 -0.31986498 -1.1347535 -1.0984199 -410.32471 0 1353200 -410.32471 -410.32471 -0.89436718 0.14497535 -0.80015382 -2.0279231 -410.32471 0 1353300 -410.32471 -410.32471 -0.98835961 -0.87524989 -0.40591951 -1.6839094 -410.32471 0 1353400 -410.32471 -410.32471 0.96250972 1.3128656 0.62420168 0.95046183 -410.32471 0 1353500 -410.32471 -410.32471 -0.00054818145 0.00067612326 0.0039017599 -0.0062224275 -410.32471 0 1353600 -410.32471 -410.32471 -3.2831558e-05 -0.00050932033 0.0002454529 0.00016537276 -410.32471 0 1353700 -410.32471 -410.32471 -1.1427927e-06 -2.9937303e-06 -1.2807141e-06 8.460663e-07 -410.32471 0 1353800 -410.32471 -410.32471 1.0920823e-07 1.3017352e-07 2.0549017e-08 1.7690216e-07 -410.32471 0 1353826 -410.32471 -410.32471 5.7638005e-09 -8.0739242e-11 1.1010602e-08 6.3615386e-09 -410.32471 0 Loop time of 0.658716 on 1 procs for 846 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.323062947 -410.324707499 -410.324707499 Force two-norm initial, final = 0.562476 1.36485e-11 Force max component initial, final = 0.477834 9.42114e-12 Final line search alpha, max atom move = 1 9.42114e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55242 | 0.55242 | 0.55242 | 0.0 | 83.86 Neigh | 0.021431 | 0.021431 | 0.021431 | 0.0 | 3.25 Comm | 0.020778 | 0.020778 | 0.020778 | 0.0 | 3.15 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.03 Modify | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 0.12 Other | | 0.06313 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 1353826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353826 -410.35836 -410.35836 -93.838336 246.86435 -133.58269 -394.79667 -410.35836 0 1353900 -410.35914 -410.35914 3.7963534 -9.9296965 -14.343156 35.661913 -410.35914 0 1354000 -410.35917 -410.35917 -2.3784532 -5.0090967 -4.0676207 1.9413579 -410.35917 0 1354100 -410.35917 -410.35917 -1.4306024 -2.492986 0.48196465 -2.2807857 -410.35917 0 1354200 -410.35917 -410.35917 0.022727708 -0.43988216 -0.27554596 0.78361125 -410.35917 0 1354300 -410.35917 -410.35917 -0.12478318 -0.31004411 -0.043990476 -0.020314961 -410.35917 0 1354400 -410.35917 -410.35917 -0.00080663739 -0.00049013663 -0.0026377753 0.0007079998 -410.35917 0 1354500 -410.35917 -410.35917 -6.0234201e-06 -6.4267405e-05 1.5419532e-05 3.0777612e-05 -410.35917 0 1354587 -410.35917 -410.35917 -1.3341447e-07 -1.6732928e-07 -1.1370018e-07 -1.1921395e-07 -410.35917 0 Loop time of 0.629936 on 1 procs for 761 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 = -410.358355549 -410.35917364 -410.35917364 Force two-norm initial, final = 0.428031 2.49203e-10 Force max component initial, final = 0.337769 1.43112e-10 Final line search alpha, max atom move = 1 1.43112e-10 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50998 | 0.50998 | 0.50998 | 0.0 | 80.96 Neigh | 0.038908 | 0.038908 | 0.038908 | 0.0 | 6.18 Comm | 0.020703 | 0.020703 | 0.020703 | 0.0 | 3.29 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.11 Other | | 0.05951 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 1354587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354587 -410.37242 -410.37242 -12.825121 215.77077 -104.90051 -149.34562 -410.37242 0 1354600 -410.37254 -410.37254 0.63950921 -1.3167012 8.3307071 -5.0954783 -410.37254 0 1354700 -410.37257 -410.37257 -0.20867408 -1.3178297 1.3652998 -0.67349229 -410.37257 0 1354800 -410.37257 -410.37257 0.40922834 0.6053606 0.29535799 0.32696643 -410.37257 0 1354900 -410.37257 -410.37257 -0.00056163833 0.0024765319 -0.019571397 0.015409951 -410.37257 0 1354947 -410.37257 -410.37257 0.0046241599 0.0046189359 0.0045130585 0.0047404854 -410.37257 0 Loop time of 0.286909 on 1 procs for 360 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 = -410.372421059 -410.372567924 -410.372567924 Force two-norm initial, final = 0.245303 6.86144e-06 Force max component initial, final = 0.184588 4.05572e-06 Final line search alpha, max atom move = 1 4.05572e-06 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23667 | 0.23667 | 0.23667 | 0.0 | 82.49 Neigh | 0.013676 | 0.013676 | 0.013676 | 0.0 | 4.77 Comm | 0.0090899 | 0.0090899 | 0.0090899 | 0.0 | 3.17 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.11 Other | | 0.0271 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 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 : 1354947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354947 -410.36061 -410.36061 79.774506 159.02476 -69.928703 150.22746 -410.36061 0 1355000 -410.3608 -410.3608 -7.9247005 -13.402068 -16.843309 6.4712752 -410.3608 0 1355100 -410.3608 -410.3608 -0.30003494 -1.2399718 0.58323479 -0.24336784 -410.3608 0 1355200 -410.3608 -410.3608 -0.30873958 -0.97321996 0.72375692 -0.6767557 -410.3608 0 1355300 -410.3608 -410.3608 0.12569499 0.64938254 -3.0125211 2.7402235 -410.3608 0 1355400 -410.3608 -410.3608 -0.0095905713 -0.010263687 -0.0099085792 -0.0085994474 -410.3608 0 1355500 -410.3608 -410.3608 -7.7341119e-05 -0.00036341083 -0.00034594751 0.00047733499 -410.3608 0 1355600 -410.3608 -410.3608 -6.2872558e-07 -5.5796789e-07 1.3701654e-07 -1.4652254e-06 -410.3608 0 1355700 -410.3608 -410.3608 -5.3881575e-08 7.0103203e-10 -7.258708e-08 -8.9758678e-08 -410.3608 0 1355717 -410.3608 -410.3608 2.7442582e-08 1.9484421e-08 1.5912753e-08 4.6930571e-08 -410.3608 0 Loop time of 0.622176 on 1 procs for 770 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.360611119 -410.360800531 -410.360800531 Force two-norm initial, final = 0.204494 4.58921e-11 Force max component initial, final = 0.136041 4.01478e-11 Final line search alpha, max atom move = 1 4.01478e-11 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53135 | 0.53135 | 0.53135 | 0.0 | 85.40 Neigh | 0.0076239 | 0.0076239 | 0.0076239 | 0.0 | 1.23 Comm | 0.019093 | 0.019093 | 0.019093 | 0.0 | 3.07 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.03 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.12 Other | | 0.0632 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 1355717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355717 -410.3228 -410.3228 167.00009 80.259608 -36.987051 457.72772 -410.3228 0 1355800 -410.32394 -410.32394 1.6261233 2.1143691 3.7177929 -0.95379216 -410.32394 0 1355900 -410.32395 -410.32395 -0.55611143 -1.2465428 -1.3349133 0.91312185 -410.32395 0 1356000 -410.32395 -410.32395 0.2912225 0.51673788 -0.016403322 0.37333293 -410.32395 0 1356100 -410.32395 -410.32395 -0.26628941 -0.27109836 -0.3811433 -0.14662656 -410.32395 0 1356200 -410.32395 -410.32395 -0.00063351123 -0.0015754499 0.0023632812 -0.002688365 -410.32395 0 1356300 -410.32395 -410.32395 -8.3409353e-05 0.0005419871 0.000838105 -0.0016303202 -410.32395 0 1356400 -410.32395 -410.32395 2.9553249e-05 0.00023381752 -0.00014484887 -3.0890519e-07 -410.32395 0 1356500 -410.32395 -410.32395 1.8825887e-08 1.0787948e-07 1.6302445e-09 -5.303206e-08 -410.32395 0 1356522 -410.32395 -410.32395 3.330566e-09 1.8385412e-09 6.9009806e-09 1.2521762e-09 -410.32395 0 Loop time of 0.620598 on 1 procs for 805 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 = -410.322800344 -410.323947924 -410.323947924 Force two-norm initial, final = 0.42286 1.07503e-11 Force max component initial, final = 0.391597 5.90501e-12 Final line search alpha, max atom move = 1 5.90501e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52757 | 0.52757 | 0.52757 | 0.0 | 85.01 Neigh | 0.012667 | 0.012667 | 0.012667 | 0.0 | 2.04 Comm | 0.019529 | 0.019529 | 0.019529 | 0.0 | 3.15 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.02 Modify | 0.00075126 | 0.00075126 | 0.00075126 | 0.0 | 0.12 Other | | 0.05994 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 1356522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356522 -410.2634 -410.2634 232.10389 -12.090282 -12.663573 721.06552 -410.2634 0 1356600 -410.266 -410.266 3.5965471 1.9471152 4.4571427 4.3853835 -410.266 0 1356700 -410.26603 -410.26603 1.4682071 1.8808452 1.9016605 0.6221157 -410.26603 0 1356800 -410.26603 -410.26603 -0.21309426 0.110208 -0.25401512 -0.49547567 -410.26603 0 1356900 -410.26603 -410.26603 -0.0051806536 -0.063271223 0.079701698 -0.031972436 -410.26603 0 1357000 -410.26603 -410.26603 -0.0002895749 -0.00044895486 -0.00012219484 -0.00029757499 -410.26603 0 1357100 -410.26603 -410.26603 3.7958116e-06 3.6987712e-06 3.2112753e-06 4.4773882e-06 -410.26603 0 1357200 -410.26603 -410.26603 1.1539481e-08 1.5750093e-08 8.1674083e-09 1.0700943e-08 -410.26603 0 1357202 -410.26603 -410.26603 1.8962312e-09 -1.5959739e-08 1.8516065e-08 3.1323669e-09 -410.26603 0 Loop time of 0.549173 on 1 procs for 680 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.263395279 -410.266028527 -410.266028527 Force two-norm initial, final = 0.653396 2.25114e-11 Force max component initial, final = 0.616968 1.5846e-11 Final line search alpha, max atom move = 1 1.5846e-11 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45495 | 0.45495 | 0.45495 | 0.0 | 82.84 Neigh | 0.023038 | 0.023038 | 0.023038 | 0.0 | 4.20 Comm | 0.01789 | 0.01789 | 0.01789 | 0.0 | 3.26 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00066113 | 0.00066113 | 0.00066113 | 0.0 | 0.12 Other | | 0.05251 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 1357202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357202 -410.18918 -410.18918 265.11309 -108.06011 -0.071034631 903.47042 -410.18918 0 1357300 -410.19314 -410.19314 7.9903537 8.113343 7.5181122 8.3396059 -410.19314 0 1357400 -410.19316 -410.19316 -0.16270565 -0.27341637 0.26227028 -0.47697086 -410.19316 0 1357500 -410.19316 -410.19316 0.0016529709 0.017492389 0.0052029278 -0.017736404 -410.19316 0 1357586 -410.19316 -410.19316 0.0048267394 0.0022776777 0.0025588403 0.0096437003 -410.19316 0 Loop time of 0.321746 on 1 procs for 384 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 = -410.189184444 -410.193157628 -410.193157628 Force two-norm initial, final = 0.823138 1.24325e-05 Force max component initial, final = 0.773177 8.25136e-06 Final line search alpha, max atom move = 1 8.25136e-06 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25758 | 0.25758 | 0.25758 | 0.0 | 80.06 Neigh | 0.023535 | 0.023535 | 0.023535 | 0.0 | 7.31 Comm | 0.010639 | 0.010639 | 0.010639 | 0.0 | 3.31 Output | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.02 Modify | 0.00033545 | 0.00033545 | 0.00033545 | 0.0 | 0.10 Other | | 0.0296 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 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 : 1357586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357586 -410.10693 -410.10693 274.00829 -188.25247 5.3467398 1004.9306 -410.10693 0 1357600 -410.11112 -410.11112 -80.338221 50.11554 39.099469 -330.22967 -410.11112 0 1357700 -410.11168 -410.11168 -10.616351 -21.057073 -10.036842 -0.75513782 -410.11168 0 1357800 -410.1117 -410.1117 2.2278659 1.5648959 0.95618772 4.1625142 -410.1117 0 1357900 -410.1117 -410.1117 1.0349675 0.54481211 0.54098204 2.0191084 -410.1117 0 1358000 -410.1117 -410.1117 -0.020241023 0.097903051 -0.027992329 -0.13063379 -410.1117 0 1358100 -410.1117 -410.1117 0.00014730587 0.0012235573 -0.00037552157 -0.00040611814 -410.1117 0 1358200 -410.1117 -410.1117 5.6675714e-05 0.00013805832 0.00060733888 -0.00057537005 -410.1117 0 1358300 -410.1117 -410.1117 0.00025855991 0.0005847284 -0.00010773483 0.00029868617 -410.1117 0 1358397 -410.1117 -410.1117 -3.3491559e-08 -4.8553681e-08 -5.7878618e-09 -4.6133135e-08 -410.1117 0 Loop time of 0.612499 on 1 procs for 811 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.106929192 -410.111696587 -410.111696587 Force two-norm initial, final = 0.923559 6.10895e-11 Force max component initial, final = 0.86018 4.15791e-11 Final line search alpha, max atom move = 1 4.15791e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51385 | 0.51385 | 0.51385 | 0.0 | 83.89 Neigh | 0.021146 | 0.021146 | 0.021146 | 0.0 | 3.45 Comm | 0.019622 | 0.019622 | 0.019622 | 0.0 | 3.20 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.03 Modify | 0.0006547 | 0.0006547 | 0.0006547 | 0.0 | 0.11 Other | | 0.05704 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 56 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1358397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358397 -410.02258 -410.02258 278.25606 -226.89902 13.010889 1048.6563 -410.02258 0 1358400 -410.02394 -410.02394 591.23514 495.8528 -259.62105 1537.4737 -410.02394 0 1358500 -410.02757 -410.02757 18.320008 30.905347 11.069132 12.985546 -410.02757 0 1358600 -410.02759 -410.02759 3.3765828 3.9455318 -1.0232831 7.2074997 -410.02759 0 1358700 -410.02759 -410.02759 0.023740681 -0.15138116 0.44418126 -0.22157805 -410.02759 0 1358800 -410.02759 -410.02759 0.0011552576 0.000499983 0.0061791277 -0.003213338 -410.02759 0 1358900 -410.02759 -410.02759 3.7607426e-06 5.3254059e-05 -2.8952542e-05 -1.3019289e-05 -410.02759 0 1359000 -410.02759 -410.02759 5.2253586e-06 7.0635556e-06 1.3337248e-05 -4.7247278e-06 -410.02759 0 1359100 -410.02759 -410.02759 1.3674343e-08 6.118416e-10 -2.1819638e-08 6.2230826e-08 -410.02759 0 1359135 -410.02759 -410.02759 -5.0245278e-08 -1.2103921e-08 -6.8301386e-08 -7.0330527e-08 -410.02759 0 Loop time of 0.557001 on 1 procs for 738 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 = -410.022581671 -410.027593777 -410.027593777 Force two-norm initial, final = 0.967367 8.51953e-11 Force max component initial, final = 0.8978 6.02003e-11 Final line search alpha, max atom move = 1 6.02003e-11 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45557 | 0.45557 | 0.45557 | 0.0 | 81.79 Neigh | 0.032432 | 0.032432 | 0.032432 | 0.0 | 5.82 Comm | 0.017986 | 0.017986 | 0.017986 | 0.0 | 3.23 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 0.10 Other | | 0.0503 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 81 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1359135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359135 -409.94151 -409.94151 286.12599 -215.58403 25.256998 1048.705 -409.94151 0 1359200 -409.94623 -409.94623 -33.815733 -42.636198 -58.07497 -0.73603066 -409.94623 0 1359300 -409.94632 -409.94632 -1.356825 -0.22548823 -2.6772086 -1.1677783 -409.94632 0 1359400 -409.94632 -409.94632 0.24437421 -1.0358831 2.122965 -0.35395925 -409.94632 0 1359500 -409.94632 -409.94632 -0.12523556 -0.10627019 -0.14551924 -0.12391723 -409.94632 0 1359600 -409.94632 -409.94632 0.0001044504 -7.7761834e-05 -5.8710922e-05 0.00044982395 -409.94632 0 1359700 -409.94632 -409.94632 9.6537808e-08 9.7865089e-08 5.6497035e-07 -3.7322202e-07 -409.94632 0 1359780 -409.94632 -409.94632 8.9259417e-09 1.358162e-07 1.6653869e-08 -1.2569224e-07 -409.94632 0 Loop time of 0.549195 on 1 procs for 645 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 = -409.941508447 -409.946319982 -409.946319982 Force two-norm initial, final = 0.963407 1.59684e-10 Force max component initial, final = 0.898045 1.16358e-10 Final line search alpha, max atom move = 1 1.16358e-10 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44444 | 0.44444 | 0.44444 | 0.0 | 80.93 Neigh | 0.032882 | 0.032882 | 0.032882 | 0.0 | 5.99 Comm | 0.01897 | 0.01897 | 0.01897 | 0.0 | 3.45 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 0.11 Other | | 0.05218 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 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 : 1359780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359780 -409.86828 -409.86828 289.08793 -170.91416 35.300223 1002.8777 -409.86828 0 1359800 -409.87218 -409.87218 80.792513 -80.294346 146.608 176.06388 -409.87218 0 1359900 -409.8725 -409.8725 -1.6109869 -0.52712181 -1.2842244 -3.0216146 -409.8725 0 1360000 -409.87251 -409.87251 -0.72975063 -1.3839273 0.16365633 -0.96898094 -409.87251 0 1360100 -409.87251 -409.87251 -0.33665502 -0.57334938 -0.27275605 -0.16385965 -409.87251 0 1360180 -409.87251 -409.87251 0.0053904106 -0.064420974 -0.023805186 0.10439739 -409.87251 0 Loop time of 0.327542 on 1 procs for 400 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.86827533 -409.872507508 -409.872507508 Force two-norm initial, final = 0.913834 0.000108491 Force max component initial, final = 0.859009 8.94078e-05 Final line search alpha, max atom move = 1 8.94078e-05 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26584 | 0.26584 | 0.26584 | 0.0 | 81.16 Neigh | 0.019417 | 0.019417 | 0.019417 | 0.0 | 5.93 Comm | 0.010977 | 0.010977 | 0.010977 | 0.0 | 3.35 Output | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.02 Modify | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.10 Other | | 0.03089 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 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 : 1360180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360180 -409.80593 -409.80593 274.73797 -117.17207 35.073054 906.31292 -409.80593 0 1360200 -409.80892 -409.80892 -78.482588 -157.50144 25.945403 -103.89172 -409.80892 0 1360300 -409.80928 -409.80928 6.3430359 -15.88433 25.523434 9.3900038 -409.80928 0 1360400 -409.80929 -409.80929 -0.82769686 0.098573906 -2.0717074 -0.50995708 -409.80929 0 1360500 -409.80929 -409.80929 0.044824048 0.065480586 0.088328335 -0.019336776 -409.80929 0 1360600 -409.80929 -409.80929 3.2522481e-09 6.3938691e-07 -4.5706871e-07 -1.7256146e-07 -409.80929 0 1360700 -409.80929 -409.80929 -1.891643e-07 -2.0342717e-07 -1.7163599e-07 -1.9242975e-07 -409.80929 0 Loop time of 0.427597 on 1 procs for 520 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 = -409.805926182 -409.809285208 -409.809285208 Force two-norm initial, final = 0.819651 2.81596e-10 Force max component initial, final = 0.776495 1.74352e-10 Final line search alpha, max atom move = 1 1.74352e-10 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3491 | 0.3491 | 0.3491 | 0.0 | 81.64 Neigh | 0.022482 | 0.022482 | 0.022482 | 0.0 | 5.26 Comm | 0.014396 | 0.014396 | 0.014396 | 0.0 | 3.37 Output | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.02 Modify | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.11 Other | | 0.04106 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 1360700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360700 -409.75551 -409.75551 236.85923 -77.685641 22.55446 765.70887 -409.75551 0 1360800 -409.75785 -409.75785 -30.331831 -27.370227 -17.584437 -46.04083 -409.75785 0 1360900 -409.75787 -409.75787 -2.8522577 -3.3534708 -1.6041863 -3.5991159 -409.75787 0 1361000 -409.75787 -409.75787 -0.05574327 -0.49799836 0.40432652 -0.073557975 -409.75787 0 1361100 -409.75787 -409.75787 -0.0066115954 -0.023459603 0.029453394 -0.025828577 -409.75787 0 1361200 -409.75787 -409.75787 -5.3262831e-06 -0.00012731368 -0.00012082057 0.0002321554 -409.75787 0 1361300 -409.75787 -409.75787 -1.1113101e-06 5.0925703e-07 -4.1853662e-07 -3.4246507e-06 -409.75787 0 1361372 -409.75787 -409.75787 -1.2277901e-08 -1.2853869e-08 -1.4229194e-08 -9.750641e-09 -409.75787 0 Loop time of 0.544629 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 = -409.755510266 -409.757867057 -409.757867057 Force two-norm initial, final = 0.689248 2.17816e-11 Force max component initial, final = 0.656192 1.21968e-11 Final line search alpha, max atom move = 1 1.21968e-11 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44394 | 0.44394 | 0.44394 | 0.0 | 81.51 Neigh | 0.02959 | 0.02959 | 0.02959 | 0.0 | 5.43 Comm | 0.01812 | 0.01812 | 0.01812 | 0.0 | 3.33 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.11 Other | | 0.05228 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1361372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361372 -409.71672 -409.71672 184.29045 -55.159405 6.3686833 601.66207 -409.71672 0 1361400 -409.71807 -409.71807 -19.466106 -65.184838 -34.408687 41.195207 -409.71807 0 1361500 -409.71815 -409.71815 -0.16858358 0.20141375 -0.12459271 -0.58257178 -409.71815 0 1361600 -409.71815 -409.71815 -0.0084997455 0.17835878 0.16460686 -0.36846487 -409.71815 0 1361700 -409.71815 -409.71815 -0.0015303833 -0.0096130585 -0.0045516775 0.0095735859 -409.71815 0 1361796 -409.71815 -409.71815 4.6920805e-09 7.1771126e-09 1.1430406e-08 -4.531277e-09 -409.71815 0 Loop time of 0.327014 on 1 procs for 424 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.716717796 -409.718151943 -409.718151943 Force two-norm initial, final = 0.540153 3.03489e-10 Force max component initial, final = 0.515719 5.40159e-11 Final line search alpha, max atom move = 0.5 2.70079e-11 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26541 | 0.26541 | 0.26541 | 0.0 | 81.16 Neigh | 0.020046 | 0.020046 | 0.020046 | 0.0 | 6.13 Comm | 0.010885 | 0.010885 | 0.010885 | 0.0 | 3.33 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.03 Modify | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.11 Other | | 0.03025 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 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 : 1361796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361796 -409.6893 -409.6893 129.79108 -37.795542 -3.3377228 430.5065 -409.6893 0 1361800 -409.68958 -409.68958 -272.97363 -442.1009 -553.19327 176.37327 -409.68958 0 1361900 -409.69002 -409.69002 0.48777917 -0.084016213 0.18907801 1.3582757 -409.69002 0 1362000 -409.69002 -409.69002 -0.32780551 -0.40939183 -0.34872202 -0.22530269 -409.69002 0 1362100 -409.69002 -409.69002 -0.01569646 -0.011277793 -0.007419401 -0.028392185 -409.69002 0 1362172 -409.69002 -409.69002 0.000674465 0.0008835909 0.00054138084 0.00059842325 -409.69002 0 Loop time of 0.313324 on 1 procs for 376 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 = -409.689299632 -409.690018068 -409.690018068 Force two-norm initial, final = 0.385594 3.58993e-06 Force max component initial, final = 0.369075 8.49415e-07 Final line search alpha, max atom move = 1 8.49415e-07 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25643 | 0.25643 | 0.25643 | 0.0 | 81.84 Neigh | 0.015876 | 0.015876 | 0.015876 | 0.0 | 5.07 Comm | 0.010016 | 0.010016 | 0.010016 | 0.0 | 3.20 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.03 Modify | 0.00034547 | 0.00034547 | 0.00034547 | 0.0 | 0.11 Other | | 0.03056 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 1362172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362172 -409.67389 -409.67389 78.859669 -17.372919 -4.7180823 258.67001 -409.67389 0 1362200 -409.67412 -409.67412 8.977534 -0.98897384 35.633611 -7.7120351 -409.67412 0 1362300 -409.67413 -409.67413 1.1904405 1.1874528 1.0198327 1.364036 -409.67413 0 1362400 -409.67413 -409.67413 -0.043495129 0.15335151 0.073507923 -0.35734482 -409.67413 0 1362500 -409.67413 -409.67413 -0.019041035 -0.20609906 -0.12820607 0.27718203 -409.67413 0 1362600 -409.67413 -409.67413 -0.00071298752 -0.0034785364 0.00052804282 0.00081153099 -409.67413 0 1362655 -409.67413 -409.67413 -0.00082873428 -0.0012612709 -0.00014751866 -0.0010774133 -409.67413 0 Loop time of 0.36699 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 = -409.673885548 -409.674132769 -409.674132769 Force two-norm initial, final = 0.230512 2.10348e-06 Force max component initial, final = 0.221785 1.08152e-06 Final line search alpha, max atom move = 1 1.08152e-06 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30621 | 0.30621 | 0.30621 | 0.0 | 83.44 Neigh | 0.01327 | 0.01327 | 0.01327 | 0.0 | 3.62 Comm | 0.011698 | 0.011698 | 0.011698 | 0.0 | 3.19 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.03 Modify | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.12 Other | | 0.03527 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 1362655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362655 -409.67142 -409.67142 33.563344 13.313221 -1.4300505 88.806862 -409.67142 0 1362700 -409.67145 -409.67145 3.4672224 3.9327015 1.2134516 5.2555141 -409.67145 0 1362800 -409.67145 -409.67145 0.64743492 0.67340113 1.1762713 0.092632356 -409.67145 0 1362900 -409.67145 -409.67145 -0.03430628 -0.040530727 -0.042118447 -0.020269666 -409.67145 0 1363000 -409.67145 -409.67145 -3.677772e-05 0.00035905447 -0.000337025 -0.00013236263 -409.67145 0 1363055 -409.67145 -409.67145 4.7687755e-06 5.86522e-06 2.9980436e-06 5.443063e-06 -409.67145 0 Loop time of 0.294933 on 1 procs for 400 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 = -409.671422649 -409.671450927 -409.671450927 Force two-norm initial, final = 0.0792956 7.62458e-09 Force max component initial, final = 0.0761492 5.02937e-09 Final line search alpha, max atom move = 1 5.02937e-09 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25298 | 0.25298 | 0.25298 | 0.0 | 85.77 Neigh | 0.0035307 | 0.0035307 | 0.0035307 | 0.0 | 1.20 Comm | 0.0090337 | 0.0090337 | 0.0090337 | 0.0 | 3.06 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.02 Modify | 0.00034332 | 0.00034332 | 0.00034332 | 0.0 | 0.12 Other | | 0.02899 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 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 : 1363055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363055 -409.68194 -409.68194 -11.482073 43.718638 2.7120183 -80.876875 -409.68194 0 1363100 -409.682 -409.682 -2.8524602 2.7980695 -10.53422 -0.82122965 -409.682 0 1363200 -409.682 -409.682 1.020843 1.7512681 0.69239423 0.61886679 -409.682 0 1363300 -409.682 -409.682 -0.36183562 -0.86586285 0.59033638 -0.8099804 -409.682 0 1363400 -409.682 -409.682 0.0067536403 -0.059122077 -0.062533121 0.14191612 -409.682 0 1363500 -409.682 -409.682 4.9003844e-05 0.00049309518 0.00018081554 -0.00052689919 -409.682 0 1363600 -409.682 -409.682 1.2373716e-06 1.2964653e-06 1.045378e-06 1.3702716e-06 -409.682 0 1363700 -409.682 -409.682 1.9054955e-08 1.057349e-08 2.1203171e-08 2.5388205e-08 -409.682 0 1363767 -409.682 -409.682 5.9629902e-09 7.5980724e-09 2.2764381e-09 8.0144601e-09 -409.682 0 Loop time of 0.536447 on 1 procs for 712 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.681941771 -409.682000249 -409.682000249 Force two-norm initial, final = 0.0856643 1.00743e-11 Force max component initial, final = 0.0693514 6.87247e-12 Final line search alpha, max atom move = 1 6.87247e-12 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46125 | 0.46125 | 0.46125 | 0.0 | 85.98 Neigh | 0.0038674 | 0.0038674 | 0.0038674 | 0.0 | 0.72 Comm | 0.016753 | 0.016753 | 0.016753 | 0.0 | 3.12 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.12 Other | | 0.05382 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1363767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363767 -409.70428 -409.70428 -65.279933 56.152376 3.9404089 -255.93258 -409.70428 0 1363800 -409.70461 -409.70461 -7.1609813 -2.9012185 5.1256797 -23.707405 -409.70461 0 1363900 -409.70462 -409.70462 0.32510564 -0.21546474 -0.01648939 1.207271 -409.70462 0 1364000 -409.70462 -409.70462 0.30002789 1.0156642 0.30278327 -0.4183638 -409.70462 0 1364100 -409.70462 -409.70462 0.23228746 -0.179155 0.1771349 0.69888249 -409.70462 0 1364200 -409.70462 -409.70462 0.0055847024 -0.031851324 0.035287454 0.013317977 -409.70462 0 1364300 -409.70462 -409.70462 0.00061288986 -0.00073550646 0.0012307457 0.0013434304 -409.70462 0 1364314 -409.70462 -409.70462 0.00010488226 -0.00068216845 0.00026971179 0.00072710342 -409.70462 0 Loop time of 0.397889 on 1 procs for 547 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 = -409.704279145 -409.704620839 -409.704620839 Force two-norm initial, final = 0.237319 9.93754e-07 Force max component initial, final = 0.219457 6.235e-07 Final line search alpha, max atom move = 1 6.235e-07 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33615 | 0.33615 | 0.33615 | 0.0 | 84.48 Neigh | 0.010113 | 0.010113 | 0.010113 | 0.0 | 2.54 Comm | 0.012609 | 0.012609 | 0.012609 | 0.0 | 3.17 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.03 Modify | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.11 Other | | 0.03846 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 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 : 1364314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364314 -409.73725 -409.73725 -126.67983 59.52826 -1.244873 -438.32289 -409.73725 0 1364400 -409.73811 -409.73811 -9.2529342 -17.214355 10.755338 -21.299786 -409.73811 0 1364500 -409.73814 -409.73814 0.081599974 0.5380136 -0.014008897 -0.27920478 -409.73814 0 1364600 -409.73814 -409.73814 -0.0032006695 0.0085287824 0.016154075 -0.034284866 -409.73814 0 1364700 -409.73814 -409.73814 -7.1470821e-05 -0.00047617317 0.00041895349 -0.00015719278 -409.73814 0 1364800 -409.73814 -409.73814 1.5823105e-07 8.56942e-07 -6.1683119e-07 2.3458234e-07 -409.73814 0 1364865 -409.73814 -409.73814 2.50757e-09 -2.3162981e-09 2.649368e-08 -1.6654672e-08 -409.73814 0 Loop time of 0.4599 on 1 procs for 551 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.737250231 -409.738143634 -409.738143634 Force two-norm initial, final = 0.397667 3.06532e-11 Force max component initial, final = 0.375829 2.27134e-11 Final line search alpha, max atom move = 1 2.27134e-11 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36276 | 0.36276 | 0.36276 | 0.0 | 78.88 Neigh | 0.037102 | 0.037102 | 0.037102 | 0.0 | 8.07 Comm | 0.015769 | 0.015769 | 0.015769 | 0.0 | 3.43 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.11 Other | | 0.04365 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 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 : 1364865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364865 -409.78084 -409.78084 -193.38253 61.618111 -15.105889 -626.65981 -409.78084 0 1364900 -409.78247 -409.78247 -3.7902422 -5.9179407 -27.226582 21.773796 -409.78247 0 1365000 -409.78256 -409.78256 -1.5429563 -2.7118009 -3.8802826 1.9632144 -409.78256 0 1365100 -409.78257 -409.78257 -0.29904241 -0.92853329 -0.8339582 0.86536425 -409.78257 0 1365200 -409.78257 -409.78257 0.73909077 0.68384564 0.76536917 0.7680575 -409.78257 0 1365300 -409.78257 -409.78257 -0.25286946 -0.18983773 -0.39846078 -0.17030987 -409.78257 0 1365400 -409.78257 -409.78257 0.021307984 0.018674791 0.023554775 0.021694385 -409.78257 0 1365500 -409.78257 -409.78257 0.0036165498 0.0030480107 0.004540407 0.0032612316 -409.78257 0 1365600 -409.78257 -409.78257 -0.00015429209 -0.0001416679 -0.00018568793 -0.00013552044 -409.78257 0 1365692 -409.78257 -409.78257 -2.6611901e-08 -2.5216298e-08 -1.6880228e-08 -3.7739177e-08 -409.78257 0 Loop time of 0.652627 on 1 procs for 827 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.78083524 -409.782567652 -409.782567652 Force two-norm initial, final = 0.563778 4.70658e-11 Force max component initial, final = 0.537248 3.23569e-11 Final line search alpha, max atom move = 1 3.23569e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52647 | 0.52647 | 0.52647 | 0.0 | 80.67 Neigh | 0.041023 | 0.041023 | 0.041023 | 0.0 | 6.29 Comm | 0.022339 | 0.022339 | 0.022339 | 0.0 | 3.42 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 0.12 Other | | 0.06184 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 Neighbor list builds = 104 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1365692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365692 -409.83599 -409.83599 -254.35032 72.089963 -31.489439 -803.65149 -409.83599 0 1365700 -409.83797 -409.83797 85.935161 215.00825 -0.33269785 43.129936 -409.83797 0 1365800 -409.83877 -409.83877 10.296746 26.143651 24.321992 -19.575405 -409.83877 0 1365900 -409.83878 -409.83878 1.1118461 -0.47635974 0.87092984 2.9409682 -409.83878 0 1366000 -409.83878 -409.83878 0.60140373 1.9728097 -0.37299229 0.20439377 -409.83878 0 1366100 -409.83878 -409.83878 -0.6663684 -0.74028884 -0.43555454 -0.82326182 -409.83878 0 1366200 -409.83878 -409.83878 -0.0037448903 -0.029140425 0.011476679 0.0064290751 -409.83878 0 1366300 -409.83878 -409.83878 0.00021853227 0.00017696251 0.00017234164 0.00030629266 -409.83878 0 1366400 -409.83878 -409.83878 6.1805658e-08 2.0481735e-05 -8.8442269e-06 -1.1452091e-05 -409.83878 0 1366500 -409.83878 -409.83878 1.596266e-08 4.1172873e-08 1.80672e-08 -1.1352091e-08 -409.83878 0 1366533 -409.83878 -409.83878 4.6965882e-10 -2.9095319e-09 4.7967637e-11 4.2705408e-09 -409.83878 0 Loop time of 0.651804 on 1 procs for 841 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 = -409.835986778 -409.838777667 -409.838777667 Force two-norm initial, final = 0.72103 7.85203e-12 Force max component initial, final = 0.688859 3.6609e-12 Final line search alpha, max atom move = 1 3.6609e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53644 | 0.53644 | 0.53644 | 0.0 | 82.30 Neigh | 0.029936 | 0.029936 | 0.029936 | 0.0 | 4.59 Comm | 0.021582 | 0.021582 | 0.021582 | 0.0 | 3.31 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.11 Other | | 0.06299 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 1366533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366533 -409.90319 -409.90319 -291.96104 102.63349 -39.485684 -939.03093 -409.90319 0 1366600 -409.90697 -409.90697 19.535208 6.763868 6.3197863 45.52197 -409.90697 0 1366700 -409.90701 -409.90701 -7.0245764 -15.986964 0.8334782 -5.9202431 -409.90701 0 1366800 -409.90702 -409.90702 3.5628615 -1.6282964 5.7398938 6.5769872 -409.90702 0 1366900 -409.90702 -409.90702 -10.177093 -21.108839 6.3225532 -15.744994 -409.90702 0 1367000 -409.90702 -409.90702 -0.021427685 0.050408639 -0.1380415 0.023349802 -409.90702 0 1367100 -409.90702 -409.90702 -0.01893531 -0.024211179 -0.083598966 0.051004215 -409.90702 0 1367131 -409.90702 -409.90702 0.024507932 0.014288747 0.0090543685 0.05018068 -409.90702 0 Loop time of 0.489155 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 = -409.903186045 -409.907022101 -409.907022101 Force two-norm initial, final = 0.843795 5.23986e-05 Force max component initial, final = 0.804705 4.30081e-05 Final line search alpha, max atom move = 1 4.30081e-05 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38808 | 0.38808 | 0.38808 | 0.0 | 79.34 Neigh | 0.037381 | 0.037381 | 0.037381 | 0.0 | 7.64 Comm | 0.016703 | 0.016703 | 0.016703 | 0.0 | 3.41 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.000561 | 0.000561 | 0.000561 | 0.0 | 0.11 Other | | 0.04633 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 88 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1367131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367131 -409.98098 -409.98098 -301.84357 144.54133 -34.949391 -1015.1227 -409.98098 0 1367200 -409.9855 -409.9855 -19.975065 -17.178124 -58.29131 15.544238 -409.9855 0 1367300 -409.98559 -409.98559 5.199193 7.8036983 1.4934627 6.3004182 -409.98559 0 1367400 -409.98559 -409.98559 2.6048989 3.3686053 4.3378709 0.10822054 -409.98559 0 1367500 -409.98559 -409.98559 0.058880003 0.073965871 0.084708619 0.017965518 -409.98559 0 1367600 -409.98559 -409.98559 -5.9209139e-05 -0.0015111106 -0.0013463256 0.0026798088 -409.98559 0 1367661 -409.98559 -409.98559 1.1816761e-05 -0.00056736678 -0.00027304585 0.0008758629 -409.98559 0 Loop time of 0.433655 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 = -409.980976728 -409.985594598 -409.985594598 Force two-norm initial, final = 0.916608 1.36406e-06 Force max component initial, final = 0.869673 7.50496e-07 Final line search alpha, max atom move = 1 7.50496e-07 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34435 | 0.34435 | 0.34435 | 0.0 | 79.41 Neigh | 0.032378 | 0.032378 | 0.032378 | 0.0 | 7.47 Comm | 0.014711 | 0.014711 | 0.014711 | 0.0 | 3.39 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.02 Modify | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.11 Other | | 0.04165 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 1367661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367661 -410.06575 -410.06575 -294.22866 176.26074 -24.15022 -1034.7965 -410.06575 0 1367700 -410.07048 -410.07048 -32.15303 2.9964822 -34.239348 -65.216224 -410.07048 0 1367800 -410.07076 -410.07076 0.26063432 4.2973191 1.6356521 -5.1510682 -410.07076 0 1367900 -410.07076 -410.07076 3.8076961 6.1845071 1.336623 3.9019583 -410.07076 0 1368000 -410.07076 -410.07076 -0.24689276 0.96732692 -0.90020777 -0.80779743 -410.07076 0 1368100 -410.07076 -410.07076 0.03932556 0.032247922 -0.0096771655 0.095405924 -410.07076 0 1368200 -410.07076 -410.07076 0.0011196462 -0.00040819922 -0.0032195822 0.0069867199 -410.07076 0 1368300 -410.07076 -410.07076 6.8742787e-06 7.4212537e-05 -0.00020366247 0.00015007277 -410.07076 0 1368400 -410.07076 -410.07076 2.391066e-05 3.6325122e-05 1.1917826e-05 2.3489031e-05 -410.07076 0 1368492 -410.07076 -410.07076 7.5579483e-09 3.1316132e-09 6.1968481e-09 1.3345384e-08 -410.07076 0 Loop time of 0.67532 on 1 procs for 831 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 = -410.065749562 -410.070760183 -410.070760183 Force two-norm initial, final = 0.939852 1.43431e-11 Force max component initial, final = 0.88628 1.14324e-11 Final line search alpha, max atom move = 1 1.14324e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55086 | 0.55086 | 0.55086 | 0.0 | 81.57 Neigh | 0.034638 | 0.034638 | 0.034638 | 0.0 | 5.13 Comm | 0.022419 | 0.022419 | 0.022419 | 0.0 | 3.32 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.11 Other | | 0.06648 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 1368492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368492 -410.15243 -410.15243 -283.91317 173.90396 -17.158145 -1008.4853 -410.15243 0 1368500 -410.15603 -410.15603 37.988933 179.53427 -75.231439 9.6639688 -410.15603 0 1368600 -410.1574 -410.1574 2.5472374 -13.725767 15.050224 6.3172546 -410.1574 0 1368700 -410.1574 -410.1574 -1.045818 -0.29665231 -2.2724335 -0.56836812 -410.1574 0 1368800 -410.1574 -410.1574 -0.50698002 0.083008678 -0.69144092 -0.91250782 -410.1574 0 1368900 -410.1574 -410.1574 0.096697615 -0.011119324 0.048966315 0.25224585 -410.1574 0 1369000 -410.1574 -410.1574 0.0013300959 0.00020784496 -0.00088487484 0.0046673175 -410.1574 0 1369100 -410.1574 -410.1574 -0.00073473216 -0.00080836742 -0.00093352401 -0.00046230503 -410.1574 0 1369200 -410.1574 -410.1574 -1.0348693e-05 -0.00011313631 -0.00012272366 0.00020481389 -410.1574 0 1369298 -410.1574 -410.1574 -9.9233621e-09 1.0326259e-08 -2.9816666e-08 -1.0279678e-08 -410.1574 0 Loop time of 0.632097 on 1 procs for 806 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 = -410.152428446 -410.157404603 -410.157404603 Force two-norm initial, final = 0.918154 3.90613e-11 Force max component initial, final = 0.863516 2.55248e-11 Final line search alpha, max atom move = 1 2.55248e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52125 | 0.52125 | 0.52125 | 0.0 | 82.46 Neigh | 0.026764 | 0.026764 | 0.026764 | 0.0 | 4.23 Comm | 0.021046 | 0.021046 | 0.021046 | 0.0 | 3.33 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.03 Modify | 0.00076365 | 0.00076365 | 0.00076365 | 0.0 | 0.12 Other | | 0.06211 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 1369298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369298 -410.23513 -410.23513 -276.2826 128.60824 -19.015068 -938.44097 -410.23513 0 1369300 -410.23542 -410.23542 -95.957695 -163.03371 -165.71274 40.873365 -410.23542 0 1369400 -410.23958 -410.23958 -1.3892371 2.3783617 -5.9300272 -0.61604573 -410.23958 0 1369500 -410.23959 -410.23959 -0.69804293 1.7735666 -3.2583474 -0.60934804 -410.23959 0 1369600 -410.23959 -410.23959 1.1077967 1.3931869 0.40845103 1.5217523 -410.23959 0 1369700 -410.23959 -410.23959 0.081881596 0.068253053 0.098513067 0.078878668 -410.23959 0 1369800 -410.23959 -410.23959 0.0019710592 0.0013279756 0.0037064599 0.00087874201 -410.23959 0 1369900 -410.23959 -410.23959 1.4396758e-05 8.5785847e-06 7.7079122e-05 -4.2467432e-05 -410.23959 0 1370000 -410.23959 -410.23959 1.0845423e-06 1.0957211e-06 1.1083329e-06 1.049573e-06 -410.23959 0 1370100 -410.23959 -410.23959 -3.5115645e-09 -7.0610057e-09 -2.3692409e-09 -1.1044469e-09 -410.23959 0 1370105 -410.23959 -410.23959 4.3980937e-09 2.2917437e-08 -2.2450705e-09 -7.4780849e-09 -410.23959 0 Loop time of 0.602577 on 1 procs for 807 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 = -410.235130337 -410.239588054 -410.239588054 Force two-norm initial, final = 0.851526 2.19195e-11 Force max component initial, final = 0.80334 1.9609e-11 Final line search alpha, max atom move = 1 1.9609e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50136 | 0.50136 | 0.50136 | 0.0 | 83.20 Neigh | 0.021471 | 0.021471 | 0.021471 | 0.0 | 3.56 Comm | 0.020004 | 0.020004 | 0.020004 | 0.0 | 3.32 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.03 Modify | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 0.12 Other | | 0.05886 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1370105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370105 -410.30735 -410.30735 -258.72869 54.876513 -20.889182 -810.17342 -410.30735 0 1370200 -410.3107 -410.3107 29.399858 55.277773 6.2641371 26.657663 -410.3107 0 1370300 -410.31073 -410.31073 -3.3257867 -6.2903292 -3.0165495 -0.67048144 -410.31073 0 1370400 -410.31073 -410.31073 -0.81220644 -1.4713473 -3.0564643 2.0911923 -410.31073 0 1370500 -410.31073 -410.31073 -0.14173455 -0.34458268 -0.42852496 0.347904 -410.31073 0 1370600 -410.31073 -410.31073 -0.01628661 -0.022164714 -0.016285747 -0.010409371 -410.31073 0 1370700 -410.31073 -410.31073 -0.00019651968 0.0011994209 -0.0030433889 0.001254409 -410.31073 0 1370800 -410.31073 -410.31073 -0.00068252416 -8.8986573e-05 -0.00079587841 -0.0011627075 -410.31073 0 1370900 -410.31073 -410.31073 -2.0851343e-07 -6.352866e-07 -4.4438899e-07 4.5413531e-07 -410.31073 0 1370977 -410.31073 -410.31073 -1.0908821e-09 -8.1660351e-10 -2.2736395e-09 -1.8240319e-10 -410.31073 0 Loop time of 0.675391 on 1 procs for 872 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 = -410.307346022 -410.310729768 -410.310729768 Force two-norm initial, final = 0.731068 2.78125e-12 Force max component initial, final = 0.693374 1.94545e-12 Final line search alpha, max atom move = 1 1.94545e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55027 | 0.55027 | 0.55027 | 0.0 | 81.47 Neigh | 0.035722 | 0.035722 | 0.035722 | 0.0 | 5.29 Comm | 0.022731 | 0.022731 | 0.022731 | 0.0 | 3.37 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00076556 | 0.00076556 | 0.00076556 | 0.0 | 0.11 Other | | 0.06576 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 98 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1370977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370977 -410.36204 -410.36204 -213.65215 -26.484285 -8.6252002 -605.84696 -410.36204 0 1371000 -410.36375 -410.36375 6.7903686 26.552163 -16.530024 10.348968 -410.36375 0 1371100 -410.36395 -410.36395 -1.5988554 6.8004249 1.1310994 -12.72809 -410.36395 0 1371200 -410.36395 -410.36395 2.6842907 0.33021188 4.0023914 3.720269 -410.36395 0 1371300 -410.36395 -410.36395 0.95996492 -0.076435301 0.78681839 2.1695117 -410.36395 0 1371400 -410.36395 -410.36395 0.41729732 0.45504851 0.39764242 0.39920102 -410.36395 0 1371500 -410.36395 -410.36395 -0.0025029234 -0.0022012319 -0.0024978812 -0.0028096572 -410.36395 0 1371600 -410.36395 -410.36395 -0.00012265714 -0.00062837231 -0.0004869776 0.0007473785 -410.36395 0 1371700 -410.36395 -410.36395 -2.5906307e-06 -2.684546e-06 -2.7286944e-06 -2.3586517e-06 -410.36395 0 1371800 -410.36395 -410.36395 -8.1828619e-09 -1.6559756e-08 8.4706345e-10 -8.8358933e-09 -410.36395 0 1371840 -410.36395 -410.36395 7.2239868e-11 1.9918705e-09 3.7473646e-09 -5.5225154e-09 -410.36395 0 Loop time of 0.671277 on 1 procs for 863 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 = -410.362042492 -410.363953481 -410.363953481 Force two-norm initial, final = 0.546281 8.67363e-12 Force max component initial, final = 0.518392 4.7259e-12 Final line search alpha, max atom move = 1 4.7259e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55531 | 0.55531 | 0.55531 | 0.0 | 82.72 Neigh | 0.025846 | 0.025846 | 0.025846 | 0.0 | 3.85 Comm | 0.022504 | 0.022504 | 0.022504 | 0.0 | 3.35 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.03 Modify | 0.00076818 | 0.00076818 | 0.00076818 | 0.0 | 0.11 Other | | 0.06666 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 1371840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371840 -410.39292 -410.39292 -137.20672 -104.31931 22.495421 -329.79627 -410.39292 0 1371900 -410.39349 -410.39349 -14.70521 2.4652603 5.2807179 -51.861609 -410.39349 0 1372000 -410.39351 -410.39351 -0.37127884 -0.22262014 -0.67336021 -0.21785616 -410.39351 0 1372100 -410.39351 -410.39351 -0.36699451 -0.44310446 -0.63270833 -0.025170727 -410.39351 0 1372200 -410.39351 -410.39351 -0.0041770813 0.027348482 -0.014905479 -0.024974246 -410.39351 0 1372229 -410.39351 -410.39351 -0.030514707 -0.14348788 -0.073310856 0.12525462 -410.39351 0 Loop time of 0.304743 on 1 procs for 389 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 = -410.392916057 -410.393509312 -410.393509312 Force two-norm initial, final = 0.311675 0.00018071 Force max component initial, final = 0.282141 0.000122742 Final line search alpha, max atom move = 1 0.000122742 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2432 | 0.2432 | 0.2432 | 0.0 | 79.80 Neigh | 0.021714 | 0.021714 | 0.021714 | 0.0 | 7.13 Comm | 0.01049 | 0.01049 | 0.01049 | 0.0 | 3.44 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 0.12 Other | | 0.0289 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 1372229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372229 -410.39681 -410.39681 -42.2621 -173.69616 66.533776 -19.623918 -410.39681 0 1372300 -410.39686 -410.39686 -0.46553225 -0.40497108 -0.23455181 -0.75707387 -410.39686 0 1372400 -410.39686 -410.39686 -0.75626897 -2.0643692 -0.036636567 -0.16780117 -410.39686 0 1372500 -410.39686 -410.39686 -1.0008222 0.28162885 -1.3116151 -1.9724803 -410.39686 0 1372600 -410.39686 -410.39686 1.5858537 0.62144845 1.4129964 2.7231161 -410.39686 0 1372700 -410.39686 -410.39686 -0.015340126 -0.11414229 0.023109419 0.045012493 -410.39686 0 1372800 -410.39686 -410.39686 4.4305745e-05 0.0011807304 -0.0029866148 0.0019388016 -410.39686 0 1372864 -410.39686 -410.39686 0.00010103896 0.0001519329 8.2420701e-05 6.8763286e-05 -410.39686 0 Loop time of 0.503569 on 1 procs for 635 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.396807575 -410.396858247 -410.396858247 Force two-norm initial, final = 0.161985 1.76167e-07 Force max component initial, final = 0.148581 1.29976e-07 Final line search alpha, max atom move = 1 1.29976e-07 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43145 | 0.43145 | 0.43145 | 0.0 | 85.68 Neigh | 0.0030024 | 0.0030024 | 0.0030024 | 0.0 | 0.60 Comm | 0.01591 | 0.01591 | 0.01591 | 0.0 | 3.16 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.12 Other | | 0.05248 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1372864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372864 -410.37531 -410.37531 48.808918 -231.22508 112.21376 265.43808 -410.37531 0 1372900 -410.3757 -410.3757 -6.8866795 -15.266476 -8.483033 3.08947 -410.3757 0 1373000 -410.37571 -410.37571 2.7707682 4.639154 -2.5333063 6.2064568 -410.37571 0 1373100 -410.37571 -410.37571 0.98704947 2.6083287 1.5014596 -1.1486398 -410.37571 0 1373200 -410.37572 -410.37572 0.086018136 -0.027014147 0.59769379 -0.31262523 -410.37572 0 1373300 -410.37572 -410.37572 0.010642455 -0.01986184 0.038823318 0.012965886 -410.37572 0 1373373 -410.37572 -410.37572 -0.0026505238 -0.0017647222 -0.0039966048 -0.0021902446 -410.37572 0 Loop time of 0.393051 on 1 procs for 509 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.375308978 -410.375715109 -410.375715109 Force two-norm initial, final = 0.325999 8.71953e-06 Force max component initial, final = 0.227051 3.41839e-06 Final line search alpha, max atom move = 1 3.41839e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3258 | 0.3258 | 0.3258 | 0.0 | 82.89 Neigh | 0.014583 | 0.014583 | 0.014583 | 0.0 | 3.71 Comm | 0.012969 | 0.012969 | 0.012969 | 0.0 | 3.30 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.03 Modify | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.12 Other | | 0.03913 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 Neighbor list builds = 36 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 : 1373373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373373 -410.33394 -410.33394 117.38705 -275.00569 148.10669 479.06014 -410.33394 0 1373400 -410.33505 -410.33505 -40.582407 -59.759673 -31.110721 -30.876826 -410.33505 0 1373500 -410.33515 -410.33515 -0.61999697 -0.19359526 -0.14643198 -1.5199637 -410.33515 0 1373600 -410.33515 -410.33515 -0.4180226 -0.46054799 -0.53874329 -0.25477652 -410.33515 0 1373700 -410.33515 -410.33515 -0.088088515 -0.10597393 -0.10651161 -0.051780006 -410.33515 0 1373800 -410.33515 -410.33515 0.00012161121 7.8817768e-05 0.00013598296 0.00015003291 -410.33515 0 1373893 -410.33515 -410.33515 -9.7644283e-09 4.4469492e-07 -2.7127503e-07 -2.0271318e-07 -410.33515 0 Loop time of 0.418767 on 1 procs for 520 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 = -410.333941702 -410.335149186 -410.335149186 Force two-norm initial, final = 0.509782 8.74902e-10 Force max component initial, final = 0.409795 3.80532e-10 Final line search alpha, max atom move = 1 3.80532e-10 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33779 | 0.33779 | 0.33779 | 0.0 | 80.66 Neigh | 0.025693 | 0.025693 | 0.025693 | 0.0 | 6.14 Comm | 0.014143 | 0.014143 | 0.014143 | 0.0 | 3.38 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.03 Modify | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.11 Other | | 0.04055 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 1373893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373893 -410.27982 -410.27982 160.70971 -298.60287 168.21476 612.51724 -410.27982 0 1373900 -410.28127 -410.28127 -13.758264 -81.139876 6.6153678 33.249716 -410.28127 0 1374000 -410.28175 -410.28175 -9.1231962 1.8537205 -4.3282101 -24.895099 -410.28175 0 1374100 -410.28175 -410.28175 0.53073639 0.70601288 0.20732369 0.67887262 -410.28175 0 1374200 -410.28175 -410.28175 0.0050403851 0.008160144 -0.0080186635 0.014979675 -410.28175 0 1374300 -410.28175 -410.28175 5.8598942e-07 -2.5451054e-07 6.3936458e-07 1.3731142e-06 -410.28175 0 1374394 -410.28175 -410.28175 3.9995904e-09 5.2000075e-10 3.4052352e-09 8.0735351e-09 -410.28175 0 Loop time of 0.378738 on 1 procs for 501 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 = -410.279824364 -410.2817477 -410.2817477 Force two-norm initial, final = 0.628265 8.99994e-12 Force max component initial, final = 0.524002 6.90572e-12 Final line search alpha, max atom move = 1 6.90572e-12 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31246 | 0.31246 | 0.31246 | 0.0 | 82.50 Neigh | 0.016114 | 0.016114 | 0.016114 | 0.0 | 4.25 Comm | 0.012722 | 0.012722 | 0.012722 | 0.0 | 3.36 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00046253 | 0.00046253 | 0.00046253 | 0.0 | 0.12 Other | | 0.0369 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 1374394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374394 -410.3304 -410.3304 -169.35244 -25.551932 50.965675 -533.47107 -410.3304 0 1374400 -410.33149 -410.33149 65.973087 143.16696 19.942663 34.809639 -410.33149 0 1374500 -410.33189 -410.33189 -0.77359322 -1.53383 1.1075237 -1.8944734 -410.33189 0 1374600 -410.33189 -410.33189 0.31958465 0.86901295 -0.10122252 0.19096352 -410.33189 0 1374700 -410.33189 -410.33189 0.10929409 -0.029225485 0.3025332 0.054574544 -410.33189 0 1374800 -410.33189 -410.33189 -0.009350173 -0.026244039 0.0096837387 -0.011490219 -410.33189 0 1374900 -410.33189 -410.33189 0.0084376179 0.012039723 -8.1626487e-05 0.013354757 -410.33189 0 1375000 -410.33189 -410.33189 -0.00064659522 -0.0050225839 0.0033707844 -0.00028798605 -410.33189 0 1375100 -410.33189 -410.33189 3.9548342e-05 3.9976775e-05 3.9387808e-05 3.9280443e-05 -410.33189 0 1375170 -410.33189 -410.33189 -3.6210231e-08 -3.5166978e-07 2.2967602e-07 1.3363065e-08 -410.33189 0 Loop time of 0.580422 on 1 procs for 776 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 = -410.330398238 -410.33188669 -410.33188669 Force two-norm initial, final = 0.485091 3.61425e-10 Force max component initial, final = 0.456433 3.00839e-10 Final line search alpha, max atom move = 1 3.00839e-10 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4839 | 0.4839 | 0.4839 | 0.0 | 83.37 Neigh | 0.019581 | 0.019581 | 0.019581 | 0.0 | 3.37 Comm | 0.019192 | 0.019192 | 0.019192 | 0.0 | 3.31 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.03 Modify | 0.00068164 | 0.00068164 | 0.00068164 | 0.0 | 0.12 Other | | 0.05691 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 1375170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375170 -410.27503 -410.27503 172.5934 -310.21085 208.77328 619.21776 -410.27503 0 1375200 -410.2769 -410.2769 47.256634 52.733627 45.22386 43.812417 -410.2769 0 1375300 -410.27698 -410.27698 0.43373701 -0.36903122 2.3388912 -0.6686489 -410.27698 0 1375400 -410.27698 -410.27698 0.015910079 0.015451846 0.015498746 0.016779646 -410.27698 0 1375500 -410.27698 -410.27698 9.1043317e-05 5.7492196e-05 0.00024642618 -3.0788422e-05 -410.27698 0 1375600 -410.27698 -410.27698 7.7501562e-07 7.5703398e-07 8.0885761e-07 7.5915527e-07 -410.27698 0 1375690 -410.27698 -410.27698 1.4682124e-08 -1.7628687e-09 2.741904e-09 4.3067337e-08 -410.27698 0 Loop time of 0.400971 on 1 procs for 520 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 = -410.275034677 -410.276981624 -410.276981624 Force two-norm initial, final = 0.646329 3.76931e-11 Force max component initial, final = 0.529728 3.68377e-11 Final line search alpha, max atom move = 1 3.68377e-11 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32603 | 0.32603 | 0.32603 | 0.0 | 81.31 Neigh | 0.021882 | 0.021882 | 0.021882 | 0.0 | 5.46 Comm | 0.013687 | 0.013687 | 0.013687 | 0.0 | 3.41 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.10 Other | | 0.03885 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 52 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 : 1375690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375690 -410.21831 -410.21831 192.82671 -269.68235 196.53161 651.63086 -410.21831 0 1375700 -410.22003 -410.22003 14.86648 -69.036306 185.34012 -71.704369 -410.22003 0 1375800 -410.22035 -410.22035 -11.989482 -3.6972589 -7.8729805 -24.398206 -410.22035 0 1375900 -410.22036 -410.22036 -0.20322631 -0.99478726 -0.45137137 0.83647969 -410.22036 0 1376000 -410.22036 -410.22036 1.5101719 0.46342993 2.1582893 1.9087964 -410.22036 0 1376100 -410.22036 -410.22036 0.091771853 0.085113237 0.073995515 0.11620681 -410.22036 0 1376200 -410.22036 -410.22036 -0.0012303953 -0.0023136366 0.00037397934 -0.0017515287 -410.22036 0 1376285 -410.22036 -410.22036 -1.9154544e-06 6.347806e-06 -5.7243655e-05 4.5149486e-05 -410.22036 0 Loop time of 0.463418 on 1 procs for 595 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 = -410.218307309 -410.220356053 -410.220356053 Force two-norm initial, final = 0.655044 6.33393e-08 Force max component initial, final = 0.557527 4.8979e-08 Final line search alpha, max atom move = 1 4.8979e-08 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37735 | 0.37735 | 0.37735 | 0.0 | 81.43 Neigh | 0.025678 | 0.025678 | 0.025678 | 0.0 | 5.54 Comm | 0.015594 | 0.015594 | 0.015594 | 0.0 | 3.36 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.12 Other | | 0.04414 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 69 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1376285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376285 -410.16549 -410.16549 209.41797 -186.51297 175.49653 639.27036 -410.16549 0 1376300 -410.16712 -410.16712 -37.738248 -188.75919 17.1979 58.346541 -410.16712 0 1376400 -410.16734 -410.16734 4.0885299 2.91326 6.4596577 2.892672 -410.16734 0 1376500 -410.16735 -410.16735 -0.21903519 -0.2005002 -0.384602 -0.072003356 -410.16735 0 1376600 -410.16735 -410.16735 -0.1744421 -0.10529352 -0.32622552 -0.091807263 -410.16735 0 1376700 -410.16735 -410.16735 0.0079243652 0.21103289 -0.11350362 -0.073756178 -410.16735 0 1376800 -410.16735 -410.16735 2.5692088e-05 -0.00015431725 0.00015780922 7.3584297e-05 -410.16735 0 1376900 -410.16735 -410.16735 2.3841564e-06 2.5254979e-06 2.8013346e-06 1.8256367e-06 -410.16735 0 1376947 -410.16735 -410.16735 -7.7470702e-09 3.1035561e-07 -2.4798737e-07 -8.5609455e-08 -410.16735 0 Loop time of 0.513489 on 1 procs for 662 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 = -410.165485846 -410.167345468 -410.167345468 Force two-norm initial, final = 0.616577 3.57306e-10 Force max component initial, final = 0.54703 2.65661e-10 Final line search alpha, max atom move = 1 2.65661e-10 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42437 | 0.42437 | 0.42437 | 0.0 | 82.64 Neigh | 0.021227 | 0.021227 | 0.021227 | 0.0 | 4.13 Comm | 0.017569 | 0.017569 | 0.017569 | 0.0 | 3.42 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.03 Modify | 0.00059867 | 0.00059867 | 0.00059867 | 0.0 | 0.12 Other | | 0.04959 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 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 : 1376947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376947 -410.12046 -410.12046 215.10942 -84.852441 147.73273 582.44797 -410.12046 0 1377000 -410.12188 -410.12188 3.6470943 26.736656 -16.901021 1.1056483 -410.12188 0 1377100 -410.12192 -410.12192 -1.9928722 -4.5373279 -0.63631644 -0.80497217 -410.12192 0 1377200 -410.12192 -410.12192 -1.7663182 -0.19525531 -3.4591658 -1.6445335 -410.12192 0 1377300 -410.12192 -410.12192 0.80106133 -1.3100891 -0.4836527 4.1969257 -410.12192 0 1377400 -410.12192 -410.12192 0.0028325133 -0.028713224 0.02090943 0.016301333 -410.12192 0 1377500 -410.12192 -410.12192 -0.00032215633 -0.00078437808 -0.00042455522 0.0002424643 -410.12192 0 1377600 -410.12192 -410.12192 -5.0813536e-06 2.0167904e-05 2.0285882e-06 -3.7440552e-05 -410.12192 0 1377700 -410.12192 -410.12192 1.1157845e-08 1.8600802e-07 1.9670391e-07 -3.4923839e-07 -410.12192 0 1377751 -410.12192 -410.12192 -1.1339857e-08 -5.7626704e-08 -2.2744831e-08 4.6351965e-08 -410.12192 0 Loop time of 0.608856 on 1 procs for 804 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 = -410.120458156 -410.121919969 -410.121919969 Force two-norm initial, final = 0.54313 6.82195e-11 Force max component initial, final = 0.498486 4.93322e-11 Final line search alpha, max atom move = 1 4.93322e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51446 | 0.51446 | 0.51446 | 0.0 | 84.50 Neigh | 0.014151 | 0.014151 | 0.014151 | 0.0 | 2.32 Comm | 0.019696 | 0.019696 | 0.019696 | 0.0 | 3.23 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00069141 | 0.00069141 | 0.00069141 | 0.0 | 0.11 Other | | 0.05972 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 Neighbor list builds = 35 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1377751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377751 -410.0857 -410.0857 199.01391 -1.7757067 114.86369 483.95376 -410.0857 0 1377800 -410.08663 -410.08663 -10.0037 -11.121802 -1.513275 -17.376022 -410.08663 0 1377900 -410.08666 -410.08666 1.9159622 5.4686193 2.496628 -2.2173607 -410.08666 0 1378000 -410.08666 -410.08666 0.31728221 0.17121906 0.72365177 0.056975793 -410.08666 0 1378100 -410.08666 -410.08666 0.015298284 0.095449071 -0.049632006 7.7788209e-05 -410.08666 0 1378200 -410.08666 -410.08666 0.0012113764 0.0014219619 0.0012948845 0.00091728281 -410.08666 0 1378300 -410.08666 -410.08666 1.5813202e-07 1.7403646e-07 1.8158843e-07 1.1877116e-07 -410.08666 0 1378382 -410.08666 -410.08666 2.0971186e-08 2.0045562e-08 2.0571148e-08 2.2296847e-08 -410.08666 0 Loop time of 0.490292 on 1 procs for 631 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 = -410.085700861 -410.086659668 -410.086659668 Force two-norm initial, final = 0.444127 3.40395e-11 Force max component initial, final = 0.414259 1.90853e-11 Final line search alpha, max atom move = 1 1.90853e-11 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40742 | 0.40742 | 0.40742 | 0.0 | 83.10 Neigh | 0.018851 | 0.018851 | 0.018851 | 0.0 | 3.84 Comm | 0.015901 | 0.015901 | 0.015901 | 0.0 | 3.24 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.12 Other | | 0.04742 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 1378382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378382 -410.06247 -410.06247 154.55094 33.222576 77.452906 352.97735 -410.06247 0 1378400 -410.06287 -410.06287 46.466343 -1.5358509 101.23042 39.704463 -410.06287 0 1378500 -410.06294 -410.06294 0.39568244 0.15566161 0.75407434 0.27731138 -410.06294 0 1378600 -410.06294 -410.06294 -1.4946735 -3.1347096 -2.604438 1.2551272 -410.06294 0 1378700 -410.06294 -410.06294 -0.071378335 0.0058226048 0.050579973 -0.27053758 -410.06294 0 1378800 -410.06294 -410.06294 -0.00020639918 -0.016847395 0.0038849762 0.012343221 -410.06294 0 1378900 -410.06294 -410.06294 -2.2545925e-05 -0.00012136544 -0.00052680978 0.00058053745 -410.06294 0 1379000 -410.06294 -410.06294 -7.6549001e-08 -9.8027165e-07 -3.6562234e-07 1.116247e-06 -410.06294 0 1379094 -410.06294 -410.06294 -4.8283981e-09 -1.2278903e-08 -1.3719244e-08 1.1512952e-08 -410.06294 0 Loop time of 0.551612 on 1 procs for 712 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 = -410.062468055 -410.062941291 -410.062941291 Force two-norm initial, final = 0.32237 1.99289e-11 Force max component initial, final = 0.302192 1.17469e-11 Final line search alpha, max atom move = 1 1.17469e-11 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46315 | 0.46315 | 0.46315 | 0.0 | 83.96 Neigh | 0.016081 | 0.016081 | 0.016081 | 0.0 | 2.92 Comm | 0.017714 | 0.017714 | 0.017714 | 0.0 | 3.21 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.03 Modify | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.12 Other | | 0.05386 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1379094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379094 -410.05117 -410.05117 90.92697 30.534641 37.560423 204.68585 -410.05117 0 1379100 -410.05126 -410.05126 6.8061426 6.728293 5.3064756 8.3836593 -410.05126 0 1379200 -410.05131 -410.05131 -1.1822342 0.085244531 -2.3194292 -1.312518 -410.05131 0 1379300 -410.05131 -410.05131 -0.25275798 -0.14797795 -0.4455221 -0.16477389 -410.05131 0 1379400 -410.05131 -410.05131 -0.080386882 -0.10086558 -0.11995841 -0.020336653 -410.05131 0 1379500 -410.05131 -410.05131 0.0018178509 0.016208379 -0.035395957 0.024641131 -410.05131 0 1379584 -410.05131 -410.05131 7.7336646e-06 -2.7922288e-05 1.5799429e-05 3.5323853e-05 -410.05131 0 Loop time of 0.3941 on 1 procs for 490 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.051173018 -410.051306456 -410.051306456 Force two-norm initial, final = 0.184947 1.49004e-07 Force max component initial, final = 0.175257 4.07628e-08 Final line search alpha, max atom move = 1 4.07628e-08 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33025 | 0.33025 | 0.33025 | 0.0 | 83.80 Neigh | 0.011565 | 0.011565 | 0.011565 | 0.0 | 2.93 Comm | 0.012622 | 0.012622 | 0.012622 | 0.0 | 3.20 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.13 Other | | 0.03908 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 1379584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379584 -410.05178 -410.05178 23.162296 19.435621 -1.39155 51.442818 -410.05178 0 1379600 -410.05179 -410.05179 0.014117744 -0.47320627 -0.69904343 1.2146029 -410.05179 0 1379700 -410.05179 -410.05179 -0.31614251 -0.46375412 -0.23882716 -0.24584624 -410.05179 0 1379800 -410.05179 -410.05179 -0.092264208 -0.19589116 -0.04880728 -0.032094185 -410.05179 0 1379900 -410.05179 -410.05179 -0.1151457 -0.084440199 -0.14723826 -0.11375864 -410.05179 0 1380000 -410.05179 -410.05179 0.0002810554 -0.0041289707 -0.002075081 0.0070472179 -410.05179 0 1380100 -410.05179 -410.05179 -4.8899565e-05 -3.4189126e-05 -7.7465044e-05 -3.5044526e-05 -410.05179 0 1380200 -410.05179 -410.05179 6.9725451e-09 1.4594603e-07 -4.162917e-08 -8.3399224e-08 -410.05179 0 1380268 -410.05179 -410.05179 -2.4441933e-09 -8.145168e-10 -1.6886014e-09 -4.8294617e-09 -410.05179 0 Loop time of 0.501177 on 1 procs for 684 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 = -410.051778951 -410.051793327 -410.051793327 Force two-norm initial, final = 0.0495637 6.12727e-12 Force max component initial, final = 0.0440497 4.13537e-12 Final line search alpha, max atom move = 1 4.13537e-12 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43348 | 0.43348 | 0.43348 | 0.0 | 86.49 Neigh | 0.0020969 | 0.0020969 | 0.0020969 | 0.0 | 0.42 Comm | 0.015209 | 0.015209 | 0.015209 | 0.0 | 3.03 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 0.15 Other | | 0.04953 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1380268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380268 -410.064 -410.064 -46.606814 3.2954139 -38.86836 -104.24749 -410.064 0 1380300 -410.06413 -410.06413 -3.9161447 -5.2411673 -0.9660823 -5.5411846 -410.06413 0 1380400 -410.06413 -410.06413 -0.017994514 -0.041487118 0.020107136 -0.03260356 -410.06413 0 1380500 -410.06413 -410.06413 -0.019050531 -0.021308582 -0.020054476 -0.015788535 -410.06413 0 1380600 -410.06413 -410.06413 -0.0011334795 -0.0019304498 0.0019612653 -0.003431254 -410.06413 0 1380700 -410.06413 -410.06413 4.2982521e-07 1.5800829e-06 2.1163619e-06 -2.4069691e-06 -410.06413 0 1380800 -410.06413 -410.06413 1.6815006e-09 5.06453e-09 4.7161768e-09 -4.736205e-09 -410.06413 0 1380819 -410.06413 -410.06413 -1.1112813e-08 -7.4736676e-09 2.3000376e-09 -2.8164808e-08 -410.06413 0 Loop time of 0.413497 on 1 procs for 551 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.063996912 -410.064128944 -410.064128944 Force two-norm initial, final = 0.108932 2.57751e-11 Force max component initial, final = 0.089267 2.41173e-11 Final line search alpha, max atom move = 1 2.41173e-11 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35508 | 0.35508 | 0.35508 | 0.0 | 85.87 Neigh | 0.0042698 | 0.0042698 | 0.0042698 | 0.0 | 1.03 Comm | 0.012865 | 0.012865 | 0.012865 | 0.0 | 3.11 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.03 Modify | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.11 Other | | 0.04071 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 1380819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380819 -410.08733 -410.08733 -109.52095 1.4632318 -73.705806 -256.32028 -410.08733 0 1380900 -410.08779 -410.08779 2.1516678 4.6084958 5.0211097 -3.1746021 -410.08779 0 1381000 -410.0878 -410.0878 0.27392094 1.5205507 0.63292118 -1.3317091 -410.0878 0 1381100 -410.0878 -410.0878 -1.4439581 -1.9384037 -1.6919511 -0.70151944 -410.0878 0 1381200 -410.0878 -410.0878 1.0763858 0.2110242 2.0382638 0.97986946 -410.0878 0 1381300 -410.0878 -410.0878 0.031207114 0.039145636 0.040045867 0.01442984 -410.0878 0 1381400 -410.0878 -410.0878 0.00045272677 -0.00010750611 0.0008174445 0.00064824191 -410.0878 0 1381419 -410.0878 -410.0878 -0.000108974 -3.5929939e-05 -0.00019034252 -0.00010064955 -410.0878 0 Loop time of 0.468006 on 1 procs for 600 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 = -410.087330866 -410.087796908 -410.087796908 Force two-norm initial, final = 0.246598 7.17182e-07 Force max component initial, final = 0.219478 1.7582e-07 Final line search alpha, max atom move = 1 1.7582e-07 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38187 | 0.38187 | 0.38187 | 0.0 | 81.60 Neigh | 0.026934 | 0.026934 | 0.026934 | 0.0 | 5.76 Comm | 0.015391 | 0.015391 | 0.015391 | 0.0 | 3.29 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.11 Other | | 0.0432 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 1381419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381419 -410.12102 -410.12102 -150.74519 43.257474 -103.92937 -391.56368 -410.12102 0 1381500 -410.12195 -410.12195 3.3754729 24.024967 7.4961267 -21.394675 -410.12195 0 1381600 -410.12195 -410.12195 3.5350246 4.2841249 3.0691543 3.2517946 -410.12195 0 1381700 -410.12195 -410.12195 0.13678308 0.10306872 0.16744765 0.13983287 -410.12195 0 1381800 -410.12195 -410.12195 0.0011737847 -0.0092733145 -0.00041918882 0.013213857 -410.12195 0 1381900 -410.12195 -410.12195 1.9762499e-06 -7.6874296e-05 -8.6650704e-05 0.00016945375 -410.12195 0 1382000 -410.12195 -410.12195 1.4796126e-06 -2.0301319e-07 6.0538179e-06 -1.411967e-06 -410.12195 0 1382100 -410.12195 -410.12195 1.1849813e-08 7.2866351e-08 -4.2371662e-07 3.8639971e-07 -410.12195 0 1382175 -410.12195 -410.12195 3.8508297e-08 4.5609541e-08 1.0228615e-08 5.9686736e-08 -410.12195 0 Loop time of 0.615942 on 1 procs for 756 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 = -410.121018938 -410.121952713 -410.121952713 Force two-norm initial, final = 0.371221 6.68609e-11 Force max component initial, final = 0.33525 5.11045e-11 Final line search alpha, max atom move = 1 5.11045e-11 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51484 | 0.51484 | 0.51484 | 0.0 | 83.59 Neigh | 0.019589 | 0.019589 | 0.019589 | 0.0 | 3.18 Comm | 0.02 | 0.02 | 0.02 | 0.0 | 3.25 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00070357 | 0.00070357 | 0.00070357 | 0.0 | 0.11 Other | | 0.06068 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 1382175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382175 -410.1637 -410.1637 -171.08847 116.44304 -130.20442 -499.50403 -410.1637 0 1382200 -410.16501 -410.16501 -5.1134876 -17.285459 -1.6537917 3.5987877 -410.16501 0 1382300 -410.16512 -410.16512 -0.51676284 -4.2482779 -9.2747992 11.972789 -410.16512 0 1382400 -410.16513 -410.16513 1.644752 0.023266416 2.8292611 2.0817287 -410.16513 0 1382500 -410.16513 -410.16513 0.23120397 -0.24034634 0.81385704 0.12010122 -410.16513 0 1382600 -410.16513 -410.16513 -0.015034818 -0.015379765 -0.013534006 -0.016190683 -410.16513 0 1382700 -410.16513 -410.16513 -0.00040578948 0.0014745364 -0.0014662157 -0.0012256892 -410.16513 0 1382800 -410.16513 -410.16513 -0.00061320388 -0.00021838332 -0.00092492138 -0.00069630693 -410.16513 0 1382900 -410.16513 -410.16513 -2.3228162e-06 -6.1086029e-06 4.3645782e-06 -5.224424e-06 -410.16513 0 1383000 -410.16513 -410.16513 -8.9258452e-09 1.390395e-08 -7.1394361e-08 3.0712875e-08 -410.16513 0 1383010 -410.16513 -410.16513 -4.1351537e-08 -8.1602104e-09 -8.3700313e-08 -3.2194088e-08 -410.16513 0 Loop time of 0.662531 on 1 procs for 835 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.163701935 -410.165127175 -410.165127175 Force two-norm initial, final = 0.478042 7.8334e-11 Force max component initial, final = 0.427611 7.16451e-11 Final line search alpha, max atom move = 1 7.16451e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53986 | 0.53986 | 0.53986 | 0.0 | 81.48 Neigh | 0.038756 | 0.038756 | 0.038756 | 0.0 | 5.85 Comm | 0.021449 | 0.021449 | 0.021449 | 0.0 | 3.24 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.03 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.11 Other | | 0.06155 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 1383010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383010 -410.21306 -410.21306 -178.56276 189.9554 -153.27161 -572.37208 -410.21306 0 1383100 -410.21487 -410.21487 -35.633159 -37.002379 -33.83028 -36.066817 -410.21487 0 1383200 -410.21488 -410.21488 -1.4790297 -1.6631123 -1.4425559 -1.3314207 -410.21488 0 1383300 -410.21488 -410.21488 -0.81083843 -0.27898942 -0.68439835 -1.4691275 -410.21488 0 1383400 -410.21488 -410.21488 -0.030285262 -0.33426035 0.15031533 0.09308923 -410.21488 0 1383500 -410.21488 -410.21488 -0.0098679863 -0.0044906996 -0.016254317 -0.0088589426 -410.21488 0 1383600 -410.21488 -410.21488 -3.4210548e-05 -8.0205517e-05 3.3174751e-05 -5.5600878e-05 -410.21488 0 1383700 -410.21488 -410.21488 -8.9351204e-07 -1.250376e-06 -1.0621091e-06 -3.6805101e-07 -410.21488 0 1383800 -410.21488 -410.21488 4.8958198e-08 2.7546719e-08 1.0452397e-07 1.4803906e-08 -410.21488 0 1383868 -410.21488 -410.21488 -2.4800297e-09 -5.5597158e-09 9.0856298e-09 -1.0966003e-08 -410.21488 0 Loop time of 0.698789 on 1 procs for 858 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 = -410.213055398 -410.214878335 -410.214878335 Force two-norm initial, final = 0.55877 1.33218e-11 Force max component initial, final = 0.489918 9.38736e-12 Final line search alpha, max atom move = 1 9.38736e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58213 | 0.58213 | 0.58213 | 0.0 | 83.31 Neigh | 0.024704 | 0.024704 | 0.024704 | 0.0 | 3.54 Comm | 0.022948 | 0.022948 | 0.022948 | 0.0 | 3.28 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.11 Other | | 0.06808 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 1383868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383868 -410.26546 -410.26546 -178.64433 239.33225 -172.93636 -602.32889 -410.26546 0 1383900 -410.26735 -410.26735 25.994892 40.499755 -31.196262 68.681183 -410.26735 0 1384000 -410.26745 -410.26745 -7.3700335 -11.392846 -5.6971986 -5.0200557 -410.26745 0 1384100 -410.26745 -410.26745 -1.4598522 -2.8637933 -1.0836459 -0.43211727 -410.26745 0 1384200 -410.26745 -410.26745 0.35258899 0.73635902 0.23811165 0.083296285 -410.26745 0 1384300 -410.26745 -410.26745 -0.043992013 0.0094954895 -0.17726151 0.035789979 -410.26745 0 1384400 -410.26745 -410.26745 5.830652e-06 -0.00021703699 3.6343594e-05 0.00019818535 -410.26745 0 1384500 -410.26745 -410.26745 3.4939678e-06 -7.9081252e-05 6.2179377e-05 2.7383779e-05 -410.26745 0 1384600 -410.26745 -410.26745 -6.939641e-08 -1.5606094e-07 -1.6919157e-07 1.1706329e-07 -410.26745 0 1384673 -410.26745 -410.26745 -5.187137e-10 -9.0181497e-10 -6.5613452e-10 1.808382e-12 -410.26745 0 Loop time of 0.64481 on 1 procs for 805 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 = -410.265459369 -410.267454705 -410.267454705 Force two-norm initial, final = 0.599771 2.28211e-12 Force max component initial, final = 0.515476 7.71474e-13 Final line search alpha, max atom move = 1 7.71474e-13 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53862 | 0.53862 | 0.53862 | 0.0 | 83.53 Neigh | 0.021874 | 0.021874 | 0.021874 | 0.0 | 3.39 Comm | 0.02065 | 0.02065 | 0.02065 | 0.0 | 3.20 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.02 Modify | 0.00071073 | 0.00071073 | 0.00071073 | 0.0 | 0.11 Other | | 0.06281 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1384673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384673 -410.31578 -410.31578 -165.40753 263.97748 -186.41163 -573.78845 -410.31578 0 1384700 -410.31743 -410.31743 -85.757998 -75.552636 -94.49342 -87.227937 -410.31743 0 1384800 -410.31758 -410.31758 -2.225286 -2.2457929 -1.986948 -2.4431171 -410.31758 0 1384900 -410.31758 -410.31758 -0.034840124 -0.059024883 -0.052308149 0.0068126588 -410.31758 0 1385000 -410.31758 -410.31758 -0.0023666877 -0.0040507728 -0.0024693856 -0.0005799046 -410.31758 0 1385100 -410.31758 -410.31758 -5.5793954e-08 -2.3704831e-08 -1.0282823e-08 -1.3339421e-07 -410.31758 0 1385158 -410.31758 -410.31758 -7.4294172e-09 3.3148602e-10 -4.8661151e-09 -1.7753622e-08 -410.31758 0 Loop time of 0.382551 on 1 procs for 485 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 = -410.315776569 -410.317575714 -410.317575714 Force two-norm initial, final = 0.586415 3.61208e-11 Force max component initial, final = 0.490972 1.51935e-11 Final line search alpha, max atom move = 1 1.51935e-11 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31641 | 0.31641 | 0.31641 | 0.0 | 82.71 Neigh | 0.017513 | 0.017513 | 0.017513 | 0.0 | 4.58 Comm | 0.012301 | 0.012301 | 0.012301 | 0.0 | 3.22 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.11 Other | | 0.03583 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 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 : 1385158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385158 -410.35739 -410.35739 -127.57405 271.51015 -187.6139 -466.61839 -410.35739 0 1385200 -410.35852 -410.35852 24.080562 22.910018 -2.262275 51.593942 -410.35852 0 1385300 -410.35859 -410.35859 0.60386358 -5.7880205 1.804109 5.7955022 -410.35859 0 1385400 -410.35859 -410.35859 -0.40044724 -1.022411 -1.6048852 1.4259545 -410.35859 0 1385500 -410.35859 -410.35859 1.6652324 2.8550819 0.48283857 1.6577767 -410.35859 0 1385600 -410.35859 -410.35859 0.032027777 -0.10309157 -0.27976282 0.47893772 -410.35859 0 1385700 -410.35859 -410.35859 -0.00104528 -0.0007858938 0.0022319751 -0.0045819212 -410.35859 0 1385800 -410.35859 -410.35859 -4.3043704e-07 -9.9804038e-06 4.2074059e-06 4.4816868e-06 -410.35859 0 1385900 -410.35859 -410.35859 -3.2145198e-06 -5.4922621e-06 4.1700676e-07 -4.5683042e-06 -410.35859 0 1386000 -410.35859 -410.35859 -4.7456019e-08 -5.9546099e-08 -5.0460521e-08 -3.2361438e-08 -410.35859 0 1386005 -410.35859 -410.35859 -6.1963288e-09 -1.2493748e-08 -1.5115763e-08 9.0205245e-09 -410.35859 0 Loop time of 0.702999 on 1 procs for 847 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 = -410.357394896 -410.358589744 -410.358589744 Force two-norm initial, final = 0.506062 1.92117e-11 Force max component initial, final = 0.399211 1.29324e-11 Final line search alpha, max atom move = 1 1.29324e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57045 | 0.57045 | 0.57045 | 0.0 | 81.15 Neigh | 0.041793 | 0.041793 | 0.041793 | 0.0 | 5.94 Comm | 0.023092 | 0.023092 | 0.023092 | 0.0 | 3.28 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.03 Modify | 0.00074625 | 0.00074625 | 0.00074625 | 0.0 | 0.11 Other | | 0.06673 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 Neighbor list builds = 100 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1386005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386005 -410.38278 -410.38278 -59.991299 262.0469 -170.77941 -271.24139 -410.38278 0 1386100 -410.38321 -410.38321 -1.9060276 -0.036453544 -1.6969349 -3.9846945 -410.38321 0 1386200 -410.38322 -410.38322 -0.94673086 -1.4450704 -1.203818 -0.1913042 -410.38322 0 1386300 -410.38322 -410.38322 -0.68255528 -0.79289659 -0.88047875 -0.3742905 -410.38322 0 1386400 -410.38322 -410.38322 -0.30477873 -0.4520227 -0.1631555 -0.29915799 -410.38322 0 1386500 -410.38322 -410.38322 0.0019904236 -0.023717723 0.018901273 0.010787721 -410.38322 0 1386600 -410.38322 -410.38322 0.00043169679 0.00012113907 0.0008516215 0.00032232979 -410.38322 0 1386700 -410.38322 -410.38322 0.00015739062 0.00010743553 0.00013452763 0.00023020872 -410.38322 0 1386800 -410.38322 -410.38322 1.7223241e-08 3.8286566e-08 8.3513886e-09 5.0317676e-09 -410.38322 0 1386900 -410.38322 -410.38322 2.4733997e-09 1.1629797e-08 6.1806764e-09 -1.0390274e-08 -410.38322 0 1386914 -410.38322 -410.38322 5.850572e-09 7.5808392e-09 4.9907984e-09 4.9800785e-09 -410.38322 0 Loop time of 0.673408 on 1 procs for 909 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 = -410.382783798 -410.383218175 -410.383218175 Force two-norm initial, final = 0.362227 9.16024e-12 Force max component initial, final = 0.232031 6.48302e-12 Final line search alpha, max atom move = 1 6.48302e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57331 | 0.57331 | 0.57331 | 0.0 | 85.14 Neigh | 0.013425 | 0.013425 | 0.013425 | 0.0 | 1.99 Comm | 0.021063 | 0.021063 | 0.021063 | 0.0 | 3.13 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.02 Modify | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 0.12 Other | | 0.06463 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1386914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386914 -410.38521 -410.38521 30.37144 230.01387 -137.59564 -1.3039057 -410.38521 0 1387000 -410.38527 -410.38527 0.063210343 -0.010935237 -0.2871601 0.48772636 -410.38527 0 1387100 -410.38527 -410.38527 -0.77925703 -1.1856872 -0.54004794 -0.61203595 -410.38527 0 1387200 -410.38527 -410.38527 0.012227704 -0.013846544 0.006429647 0.04410001 -410.38527 0 1387300 -410.38527 -410.38527 -0.0016195803 -0.0047680155 0.0012216113 -0.0013123368 -410.38527 0 1387400 -410.38527 -410.38527 -2.5676341e-08 2.431246e-07 2.7224839e-07 -5.9240201e-07 -410.38527 0 1387480 -410.38527 -410.38527 -5.1233607e-08 -3.4097916e-08 -7.5670358e-08 -4.3932546e-08 -410.38527 0 Loop time of 0.437222 on 1 procs for 566 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.38520682 -410.385268018 -410.385268018 Force two-norm initial, final = 0.230548 8.10077e-11 Force max component initial, final = 0.196753 6.47384e-11 Final line search alpha, max atom move = 1 6.47384e-11 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3761 | 0.3761 | 0.3761 | 0.0 | 86.02 Neigh | 0.0036929 | 0.0036929 | 0.0036929 | 0.0 | 0.84 Comm | 0.013548 | 0.013548 | 0.013548 | 0.0 | 3.10 Output | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.02 Modify | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.12 Other | | 0.04325 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 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 : 1387480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387480 -410.36117 -410.36117 128.30716 172.89078 -95.175027 307.20573 -410.36117 0 1387500 -410.36168 -410.36168 24.997128 -23.554951 63.993128 34.553205 -410.36168 0 1387600 -410.36172 -410.36172 -5.903488 -1.9097428 -5.8086252 -9.9920961 -410.36172 0 1387700 -410.36172 -410.36172 -2.888313 -2.4809241 -3.5454101 -2.6386047 -410.36172 0 1387800 -410.36173 -410.36173 -1.5811838 -2.1249943 0.14855116 -2.7671081 -410.36173 0 1387900 -410.36173 -410.36173 0.019432728 0.037149997 0.0035913355 0.017556851 -410.36173 0 1388000 -410.36173 -410.36173 2.7234184e-06 5.9434653e-05 -8.772131e-05 3.6456912e-05 -410.36173 0 1388100 -410.36173 -410.36173 2.3472122e-07 -1.7135782e-06 3.1422923e-06 -7.2455045e-07 -410.36173 0 1388131 -410.36173 -410.36173 5.2402137e-09 -3.4535286e-09 9.5241866e-09 9.6499831e-09 -410.36173 0 Loop time of 0.520978 on 1 procs for 651 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.361170653 -410.361727149 -410.361727149 Force two-norm initial, final = 0.326794 2.80021e-11 Force max component initial, final = 0.262788 8.25441e-12 Final line search alpha, max atom move = 1 8.25441e-12 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42912 | 0.42912 | 0.42912 | 0.0 | 82.37 Neigh | 0.024948 | 0.024948 | 0.024948 | 0.0 | 4.79 Comm | 0.016709 | 0.016709 | 0.016709 | 0.0 | 3.21 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.11 Other | | 0.0495 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 1388131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388131 -410.31198 -410.31198 215.87538 95.080689 -53.042145 605.58758 -410.31198 0 1388200 -410.31387 -410.31387 -0.063171634 -0.83717134 -0.84637368 1.4940301 -410.31387 0 1388300 -410.31389 -410.31389 -1.30342 0.40506393 0.41500289 -4.7303267 -410.31389 0 1388400 -410.31389 -410.31389 -0.041111981 0.053069694 -0.10018623 -0.076219409 -410.31389 0 1388500 -410.31389 -410.31389 9.6756536e-05 0.00039239719 0.00099785792 -0.0010999855 -410.31389 0 1388600 -410.31389 -410.31389 1.8368031e-08 -1.3857865e-07 2.8266294e-07 -8.8980199e-08 -410.31389 0 1388700 -410.31389 -410.31389 1.7441023e-08 1.57982e-07 -8.7777193e-08 -1.7881741e-08 -410.31389 0 1388800 -410.31389 -410.31389 -3.3947669e-08 -5.2061225e-08 -1.6035584e-09 -4.8178223e-08 -410.31389 0 1388900 -410.31389 -410.31389 -3.9795528e-10 3.1904435e-09 -7.8471663e-10 -3.5995927e-09 -410.31389 0 1388938 -410.31389 -410.31389 3.1195373e-09 6.1446627e-09 3.6057114e-09 -3.9176226e-10 -410.31389 0 Loop time of 0.641198 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 = -410.311984369 -410.313890704 -410.313890704 Force two-norm initial, final = 0.556545 6.30323e-12 Force max component initial, final = 0.51808 5.25785e-12 Final line search alpha, max atom move = 1 5.25785e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53992 | 0.53992 | 0.53992 | 0.0 | 84.20 Neigh | 0.018286 | 0.018286 | 0.018286 | 0.0 | 2.85 Comm | 0.020412 | 0.020412 | 0.020412 | 0.0 | 3.18 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.12 Other | | 0.0617 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1388938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388938 -410.24312 -410.24312 277.06942 4.8546088 -20.077974 846.43164 -410.24312 0 1389000 -410.24663 -410.24663 17.167937 33.67452 26.197544 -8.3682524 -410.24663 0 1389100 -410.24667 -410.24667 2.1859768 2.8647922 -1.2301985 4.9233367 -410.24667 0 1389200 -410.24667 -410.24667 -0.11120463 -0.69559735 0.49859652 -0.13661307 -410.24667 0 1389300 -410.24667 -410.24667 -0.030299562 -0.069688411 0.031555099 -0.052765373 -410.24667 0 1389400 -410.24667 -410.24667 -0.0077064157 0.036711612 -0.027276424 -0.032554435 -410.24667 0 1389500 -410.24667 -410.24667 -0.00037727421 -0.00059975171 0.00029623321 -0.00082830414 -410.24667 0 1389600 -410.24667 -410.24667 -1.2247585e-05 -5.299271e-06 -1.4194573e-05 -1.724891e-05 -410.24667 0 1389700 -410.24667 -410.24667 -2.3088992e-09 -1.4103543e-08 4.5067963e-09 2.6700487e-09 -410.24667 0 1389799 -410.24667 -410.24667 2.3861001e-09 -4.1885539e-09 9.0845691e-09 2.2622852e-09 -410.24667 0 Loop time of 0.690353 on 1 procs for 861 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 = -410.243115286 -410.246666417 -410.246666417 Force two-norm initial, final = 0.766445 9.8975e-12 Force max component initial, final = 0.724241 7.77495e-12 Final line search alpha, max atom move = 1 7.77495e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57406 | 0.57406 | 0.57406 | 0.0 | 83.15 Neigh | 0.026936 | 0.026936 | 0.026936 | 0.0 | 3.90 Comm | 0.022493 | 0.022493 | 0.022493 | 0.0 | 3.26 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.11 Other | | 0.06596 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 1389799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389799 -410.16175 -410.16175 304.06716 -88.716206 -1.9649939 1002.8827 -410.16175 0 1389800 -410.16199 -410.16199 -332.81969 -431.64624 -385.98478 -180.82805 -410.16199 0 1389900 -410.16656 -410.16656 9.8368277 17.584353 16.987114 -5.0609843 -410.16656 0 1390000 -410.16658 -410.16658 -0.21108203 -0.70297309 0.050850381 0.018876629 -410.16658 0 1390100 -410.16658 -410.16658 -0.057291009 0.437047 -0.21388503 -0.39503501 -410.16658 0 1390200 -410.16658 -410.16658 -0.33161694 -0.60010686 -0.034956087 -0.35978789 -410.16658 0 1390300 -410.16658 -410.16658 -0.046794728 -0.031324923 -0.065337777 -0.043721485 -410.16658 0 1390400 -410.16658 -410.16658 -0.00022340451 0.0003739287 -0.00023931473 -0.00080482751 -410.16658 0 1390500 -410.16658 -410.16658 -0.00025057637 -0.00039290927 -0.00011782216 -0.00024099768 -410.16658 0 1390600 -410.16658 -410.16658 4.5636377e-07 3.6314857e-07 6.0538294e-07 4.0055979e-07 -410.16658 0 1390664 -410.16658 -410.16658 -2.3844892e-09 7.904068e-09 -7.6390538e-10 -1.429363e-08 -410.16658 0 Loop time of 0.704959 on 1 procs for 865 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 = -410.161748294 -410.166576082 -410.166576082 Force two-norm initial, final = 0.910934 1.40839e-11 Force max component initial, final = 0.858288 1.22304e-11 Final line search alpha, max atom move = 1 1.22304e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58817 | 0.58817 | 0.58817 | 0.0 | 83.43 Neigh | 0.024853 | 0.024853 | 0.024853 | 0.0 | 3.53 Comm | 0.022662 | 0.022662 | 0.022662 | 0.0 | 3.21 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 0.11 Other | | 0.06832 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 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 : 1390664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390664 -410.07457 -410.07457 306.01393 -168.56192 3.9187923 1082.6849 -410.07457 0 1390700 -410.07978 -410.07978 -12.941183 -9.1568375 -21.085154 -8.5815577 -410.07978 0 1390800 -410.08002 -410.08002 2.4436882 5.0955864 1.8908655 0.34461285 -410.08002 0 1390900 -410.08002 -410.08002 1.133053 2.6515118 -0.56269447 1.3103416 -410.08002 0 1391000 -410.08002 -410.08002 0.91611471 1.9907519 1.0562188 -0.2986266 -410.08002 0 1391100 -410.08002 -410.08002 -0.12249444 -0.2741352 -0.19139867 0.098050545 -410.08002 0 1391200 -410.08002 -410.08002 0.24096514 0.36149532 0.058522252 0.30287784 -410.08002 0 1391300 -410.08002 -410.08002 0.0052895565 -0.009210774 0.041124067 -0.016044624 -410.08002 0 1391400 -410.08002 -410.08002 1.88731e-05 -8.7115758e-05 0.00017839075 -3.4655689e-05 -410.08002 0 1391500 -410.08002 -410.08002 1.3564982e-07 3.6877982e-06 2.4472804e-06 -5.7281291e-06 -410.08002 0 1391600 -410.08002 -410.08002 1.7187375e-09 2.177313e-09 4.6283428e-09 -1.6494433e-09 -410.08002 0 1391628 -410.08002 -410.08002 -5.6044535e-09 -6.0223747e-09 -1.0044919e-08 -7.4606687e-10 -410.08002 0 Loop time of 0.766411 on 1 procs for 964 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 = -410.074568601 -410.080023198 -410.080023198 Force two-norm initial, final = 0.989935 1.0623e-11 Force max component initial, final = 0.926801 8.60047e-12 Final line search alpha, max atom move = 1 8.60047e-12 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64047 | 0.64047 | 0.64047 | 0.0 | 83.57 Neigh | 0.026165 | 0.026165 | 0.026165 | 0.0 | 3.41 Comm | 0.024931 | 0.024931 | 0.024931 | 0.0 | 3.25 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.11 Other | | 0.07385 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 Neighbor list builds = 67 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1391628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391628 -409.98725 -409.98725 302.69242 -209.7628 8.8041344 1109.0359 -409.98725 0 1391700 -409.99267 -409.99267 2.4635671 46.25623 -45.670679 6.8051498 -409.99267 0 1391800 -409.99276 -409.99276 1.3268997 2.1036044 1.9053045 -0.028209941 -409.99276 0 1391900 -409.99276 -409.99276 0.56697241 0.24931051 1.5171887 -0.065581946 -409.99276 0 1392000 -409.99276 -409.99276 0.019913721 0.23000464 -0.51589436 0.34563088 -409.99276 0 1392100 -409.99276 -409.99276 -0.00098448746 -0.0034493921 0.0036735267 -0.0031775969 -409.99276 0 1392200 -409.99276 -409.99276 7.9062716e-06 2.4228547e-05 -2.7736206e-06 2.263889e-06 -409.99276 0 1392279 -409.99276 -409.99276 -1.2905297e-09 1.7787069e-08 8.1438022e-09 -2.980246e-08 -409.99276 0 Loop time of 0.498669 on 1 procs for 651 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 = -409.987247878 -409.992761043 -409.992761043 Force two-norm initial, final = 1.01738 5.25374e-11 Force max component initial, final = 0.949586 2.55124e-11 Final line search alpha, max atom move = 1 2.55124e-11 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4103 | 0.4103 | 0.4103 | 0.0 | 82.28 Neigh | 0.025502 | 0.025502 | 0.025502 | 0.0 | 5.11 Comm | 0.016178 | 0.016178 | 0.016178 | 0.0 | 3.24 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 0.10 Other | | 0.04608 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 67 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1392279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392279 -409.90478 -409.90478 303.38458 -201.74221 19.434928 1092.461 -409.90478 0 1392300 -409.9095 -409.9095 -40.43331 -52.954337 76.589931 -144.93552 -409.9095 0 1392400 -409.90991 -409.90991 0.98956356 13.317427 -5.3176207 -5.0311154 -409.90991 0 1392500 -409.90992 -409.90992 0.65998894 -0.24496489 0.16339759 2.0615341 -409.90992 0 1392600 -409.90992 -409.90992 -0.37105778 -0.56599571 -0.13709811 -0.4100795 -409.90992 0 1392700 -409.90992 -409.90992 0.0028004734 0.031893937 0.015673502 -0.039166019 -409.90992 0 1392800 -409.90992 -409.90992 4.3098545e-05 -0.00068358949 0.00095163426 -0.00013874914 -409.90992 0 1392900 -409.90992 -409.90992 1.4046738e-06 2.3502621e-05 1.0842053e-05 -3.0130653e-05 -409.90992 0 1393000 -409.90992 -409.90992 -4.1202379e-07 -2.3189849e-06 1.4158794e-06 -3.3296587e-07 -409.90992 0 1393050 -409.90992 -409.90992 -8.15116e-08 -7.5227296e-08 -1.0847804e-07 -6.082946e-08 -409.90992 0 Loop time of 0.601329 on 1 procs for 771 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 = -409.904776607 -409.909916316 -409.909916316 Force two-norm initial, final = 0.999068 1.24808e-10 Force max component initial, final = 0.935627 9.29261e-11 Final line search alpha, max atom move = 1 9.29261e-11 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5038 | 0.5038 | 0.5038 | 0.0 | 83.78 Neigh | 0.019256 | 0.019256 | 0.019256 | 0.0 | 3.20 Comm | 0.019241 | 0.019241 | 0.019241 | 0.0 | 3.20 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.03 Modify | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 0.11 Other | | 0.05821 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 1393050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393050 -409.83129 -409.83129 299.46967 -161.22778 29.871426 1029.7654 -409.83129 0 1393100 -409.8356 -409.8356 5.5000214 -15.547212 -36.37087 68.418146 -409.8356 0 1393200 -409.83569 -409.83569 8.943311 13.200943 5.7991483 7.8298418 -409.83569 0 1393300 -409.8357 -409.8357 1.1518984 0.31564034 0.94928089 2.190774 -409.8357 0 1393400 -409.8357 -409.8357 1.5156675 0.84344726 2.8056224 0.89793289 -409.8357 0 1393500 -409.8357 -409.8357 -0.020431328 -0.015178563 -0.025226824 -0.020888596 -409.8357 0 1393600 -409.8357 -409.8357 -0.0075751672 -0.0068013065 -0.0089111734 -0.0070130217 -409.8357 0 1393700 -409.8357 -409.8357 -4.6860094e-06 -0.00025584295 -5.5747533e-05 0.00029753246 -409.8357 0 1393800 -409.8357 -409.8357 4.8250768e-06 2.4738461e-06 2.7777609e-06 9.2236234e-06 -409.8357 0 1393828 -409.8357 -409.8357 2.5612787e-09 8.8459417e-09 -9.1469132e-09 7.9848076e-09 -409.8357 0 Loop time of 0.598186 on 1 procs for 778 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 = -409.831287756 -409.835698039 -409.835698039 Force two-norm initial, final = 0.935667 1.86963e-11 Force max component initial, final = 0.882162 7.83774e-12 Final line search alpha, max atom move = 1 7.83774e-12 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4931 | 0.4931 | 0.4931 | 0.0 | 82.43 Neigh | 0.029469 | 0.029469 | 0.029469 | 0.0 | 4.93 Comm | 0.019595 | 0.019595 | 0.019595 | 0.0 | 3.28 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.11 Other | | 0.05521 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 Neighbor list builds = 79 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1393828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393828 -409.76933 -409.76933 277.14547 -115.06364 29.498711 917.00132 -409.76933 0 1393900 -409.77271 -409.77271 -21.218986 -21.152744 -18.643026 -23.861189 -409.77271 0 1394000 -409.77274 -409.77274 2.4228622 0.020985588 2.7843854 4.4632157 -409.77274 0 1394100 -409.77274 -409.77274 5.245042 11.350446 4.3096886 0.074991829 -409.77274 0 1394200 -409.77274 -409.77274 1.2164677 2.2003618 0.35022058 1.0988207 -409.77274 0 1394300 -409.77274 -409.77274 0.019406022 0.17017714 0.22606322 -0.33802228 -409.77274 0 1394330 -409.77274 -409.77274 -0.0091027384 0.011580514 -0.044676748 0.0057880191 -409.77274 0 Loop time of 0.419956 on 1 procs for 502 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 = -409.769328044 -409.77274421 -409.77274421 Force two-norm initial, final = 0.828507 4.36375e-05 Force max component initial, final = 0.785771 3.82924e-05 Final line search alpha, max atom move = 1 3.82924e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33455 | 0.33455 | 0.33455 | 0.0 | 79.66 Neigh | 0.031373 | 0.031373 | 0.031373 | 0.0 | 7.47 Comm | 0.014233 | 0.014233 | 0.014233 | 0.0 | 3.39 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.11 Other | | 0.03927 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 71 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1394330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394330 -409.71946 -409.71946 232.19557 -83.336952 15.537421 764.38623 -409.71946 0 1394400 -409.72179 -409.72179 0.64755501 2.1814708 3.8489877 -4.0877936 -409.72179 0 1394500 -409.7218 -409.7218 2.9077342 1.9172446 3.5922624 3.2136956 -409.7218 0 1394600 -409.7218 -409.7218 0.36894385 0.25490813 0.62570923 0.22621419 -409.7218 0 1394700 -409.7218 -409.7218 -0.034241018 -0.024474776 -0.036528988 -0.041719289 -409.7218 0 1394800 -409.7218 -409.7218 -0.00030380196 -0.00027828553 -0.00034190368 -0.00029121668 -409.7218 0 1394805 -409.7218 -409.7218 -1.4091504e-05 0.00024301552 -0.00034492866 5.9638633e-05 -409.7218 0 Loop time of 0.399525 on 1 procs for 475 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.71945718 -409.721799174 -409.721799174 Force two-norm initial, final = 0.68839 3.72006e-07 Force max component initial, final = 0.655161 2.95705e-07 Final line search alpha, max atom move = 1 2.95705e-07 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32192 | 0.32192 | 0.32192 | 0.0 | 80.58 Neigh | 0.024682 | 0.024682 | 0.024682 | 0.0 | 6.18 Comm | 0.013988 | 0.013988 | 0.013988 | 0.0 | 3.50 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00047565 | 0.00047565 | 0.00047565 | 0.0 | 0.12 Other | | 0.03837 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 1394805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394805 -409.6811 -409.6811 178.02766 -59.723076 -0.35198262 594.15805 -409.6811 0 1394900 -409.6825 -409.6825 -17.057095 -21.23074 -7.190302 -22.750242 -409.6825 0 1395000 -409.6825 -409.6825 -0.92789912 -1.2101613 -1.3569007 -0.21663538 -409.6825 0 1395100 -409.6825 -409.6825 0.11744038 -0.17440583 0.37742979 0.14929717 -409.6825 0 1395200 -409.6825 -409.6825 0.0042854098 0.013172675 0.0062499779 -0.0065664234 -409.6825 0 1395300 -409.6825 -409.6825 -7.857141e-05 -0.00085622653 0.0018844385 -0.0012639262 -409.6825 0 1395400 -409.6825 -409.6825 -3.5943168e-06 3.7554473e-05 -3.5062476e-05 -1.3274948e-05 -409.6825 0 1395500 -409.6825 -409.6825 -2.3570668e-08 -1.6967666e-07 6.3053641e-08 3.5911018e-08 -409.6825 0 1395595 -409.6825 -409.6825 4.9338699e-09 5.7376029e-09 4.2370812e-09 4.8269256e-09 -409.6825 0 Loop time of 0.618962 on 1 procs for 790 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 = -409.681101824 -409.68250302 -409.68250302 Force two-norm initial, final = 0.533982 9.43609e-12 Force max component initial, final = 0.509366 4.91987e-12 Final line search alpha, max atom move = 1 4.91987e-12 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51387 | 0.51387 | 0.51387 | 0.0 | 83.02 Neigh | 0.024755 | 0.024755 | 0.024755 | 0.0 | 4.00 Comm | 0.019935 | 0.019935 | 0.019935 | 0.0 | 3.22 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 0.12 Other | | 0.05957 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 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 : 1395595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395595 -409.65405 -409.65405 125.75694 -34.753505 -7.9582254 419.98254 -409.65405 0 1395600 -409.65453 -409.65453 -99.860223 -53.943367 -90.32637 -155.31093 -409.65453 0 1395700 -409.65474 -409.65474 2.824641 5.397048 2.7152192 0.3616558 -409.65474 0 1395800 -409.65474 -409.65474 4.7526657 1.6114454 1.855787 10.790765 -409.65474 0 1395900 -409.65474 -409.65474 1.1781515 1.2737028 0.066447675 2.1943039 -409.65474 0 1396000 -409.65474 -409.65474 -0.037413963 0.16959752 0.44028653 -0.72212594 -409.65474 0 1396100 -409.65474 -409.65474 -0.00047023437 -0.0041632107 -0.016983987 0.019736495 -409.65474 0 1396200 -409.65474 -409.65474 -0.018903308 0.0046615315 -0.048500005 -0.01287145 -409.65474 0 Loop time of 0.45413 on 1 procs for 605 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 = -409.654051015 -409.654742966 -409.654742966 Force two-norm initial, final = 0.376458 4.4491e-05 Force max component initial, final = 0.360107 4.15912e-05 Final line search alpha, max atom move = 1 4.15912e-05 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38121 | 0.38121 | 0.38121 | 0.0 | 83.94 Neigh | 0.014722 | 0.014722 | 0.014722 | 0.0 | 3.24 Comm | 0.014274 | 0.014274 | 0.014274 | 0.0 | 3.14 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00053048 | 0.00053048 | 0.00053048 | 0.0 | 0.12 Other | | 0.04329 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 1396200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396200 -409.63903 -409.63903 75.335924 -11.039181 -7.8440252 244.89098 -409.63903 0 1396300 -409.63926 -409.63926 -0.15650808 0.054292465 -0.1097413 -0.41407541 -409.63926 0 1396400 -409.63926 -409.63926 -0.0066232192 -0.01486918 -0.035607225 0.030606747 -409.63926 0 1396500 -409.63926 -409.63926 -0.01158625 0.026823038 -0.021134025 -0.040447763 -409.63926 0 1396600 -409.63926 -409.63926 0.00017857227 0.0043750022 0.0091978517 -0.013037137 -409.63926 0 1396606 -409.63926 -409.63926 2.0757283e-05 -0.0052158433 0.0060819066 -0.00080379145 -409.63926 0 Loop time of 0.328764 on 1 procs for 406 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 = -409.639026573 -409.639256379 -409.639256379 Force two-norm initial, final = 0.218577 6.95078e-06 Force max component initial, final = 0.210002 5.21589e-06 Final line search alpha, max atom move = 1 5.21589e-06 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27404 | 0.27404 | 0.27404 | 0.0 | 83.35 Neigh | 0.011071 | 0.011071 | 0.011071 | 0.0 | 3.37 Comm | 0.010562 | 0.010562 | 0.010562 | 0.0 | 3.21 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.12 Other | | 0.03264 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 1396606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396606 -409.63698 -409.63698 26.978333 14.162276 -4.2745896 71.047312 -409.63698 0 1396700 -409.637 -409.637 0.12375238 1.5818095 -2.586845 1.3762926 -409.637 0 1396800 -409.637 -409.637 0.013046172 0.031402313 0.091646837 -0.083910634 -409.637 0 1396900 -409.637 -409.637 0.00054119343 -0.0014257982 0.0016271331 0.0014222455 -409.637 0 1397000 -409.637 -409.637 -9.996745e-05 -9.726285e-05 -9.6186167e-05 -0.00010645333 -409.637 0 1397091 -409.637 -409.637 -1.9600188e-08 -2.7744631e-08 -1.4096086e-08 -1.6959847e-08 -409.637 0 Loop time of 0.367055 on 1 procs for 485 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 = -409.636979422 -409.637001781 -409.637001781 Force two-norm initial, final = 0.0646541 3.21995e-11 Force max component initial, final = 0.0609297 2.3794e-11 Final line search alpha, max atom move = 1 2.3794e-11 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31223 | 0.31223 | 0.31223 | 0.0 | 85.06 Neigh | 0.0053 | 0.0053 | 0.0053 | 0.0 | 1.44 Comm | 0.012371 | 0.012371 | 0.012371 | 0.0 | 3.37 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00046515 | 0.00046515 | 0.00046515 | 0.0 | 0.13 Other | | 0.03662 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 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 : 1397091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397091 -409.64792 -409.64792 -21.453183 36.744149 0.04103326 -101.14473 -409.64792 0 1397100 -409.64798 -409.64798 -46.405355 3.0262869 -70.364508 -71.877844 -409.64798 0 1397200 -409.64799 -409.64799 -3.6913291 -8.5262367 -2.1772142 -0.37053642 -409.64799 0 1397300 -409.64799 -409.64799 -0.56534014 0.6014144 -0.75216783 -1.545267 -409.64799 0 1397400 -409.64799 -409.64799 -0.58903138 -1.1434896 -0.95936692 0.33576241 -409.64799 0 1397500 -409.64799 -409.64799 -0.012787354 0.043871906 0.024270996 -0.10650496 -409.64799 0 1397588 -409.64799 -409.64799 -6.5380476e-05 -2.3351043e-06 -0.00020658224 1.2775916e-05 -409.64799 0 Loop time of 0.367303 on 1 procs for 497 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 = -409.647919513 -409.647989406 -409.647989406 Force two-norm initial, final = 0.0989431 3.41537e-07 Force max component initial, final = 0.0867431 1.77164e-07 Final line search alpha, max atom move = 1 1.77164e-07 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31204 | 0.31204 | 0.31204 | 0.0 | 84.95 Neigh | 0.0073066 | 0.0073066 | 0.0073066 | 0.0 | 1.99 Comm | 0.011432 | 0.011432 | 0.011432 | 0.0 | 3.11 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.03 Modify | 0.00045133 | 0.00045133 | 0.00045133 | 0.0 | 0.12 Other | | 0.03598 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1397588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397588 -409.67069 -409.67069 -74.23491 49.289538 2.9637909 -274.95806 -409.67069 0 1397600 -409.671 -409.671 -20.847136 -20.450958 -27.49153 -14.598919 -409.671 0 1397700 -409.67105 -409.67105 0.65490378 0.42260175 0.71059901 0.8315106 -409.67105 0 1397800 -409.67105 -409.67105 0.42765303 0.61746569 0.44829439 0.21719902 -409.67105 0 1397890 -409.67105 -409.67105 -0.010504102 0.01552978 0.0056936881 -0.052735774 -409.67105 0 Loop time of 0.251264 on 1 procs for 302 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.670685104 -409.671054758 -409.671054758 Force two-norm initial, final = 0.252174 4.7702e-05 Force max component initial, final = 0.235802 4.52274e-05 Final line search alpha, max atom move = 1 4.52274e-05 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20195 | 0.20195 | 0.20195 | 0.0 | 80.37 Neigh | 0.016244 | 0.016244 | 0.016244 | 0.0 | 6.46 Comm | 0.0083547 | 0.0083547 | 0.0083547 | 0.0 | 3.33 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.12 Other | | 0.02437 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 1397890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397890 -409.70409 -409.70409 -130.73359 60.61405 0.65342078 -453.46824 -409.70409 0 1397900 -409.70484 -409.70484 23.218116 183.7491 103.11995 -217.2147 -409.70484 0 1398000 -409.70502 -409.70502 -3.3418955 2.6471409 -1.5495396 -11.123288 -409.70502 0 1398100 -409.70502 -409.70502 -1.62163 1.0760707 -2.3126174 -3.6283432 -409.70502 0 1398200 -409.70502 -409.70502 -0.28902053 -0.23932541 -0.67567976 0.047943582 -409.70502 0 1398300 -409.70502 -409.70502 -0.0032399339 -0.0062659455 -0.0045508536 0.0010969976 -409.70502 0 1398400 -409.70502 -409.70502 -0.0015362209 1.4163108e-05 -0.00033705801 -0.0042857678 -409.70502 0 1398500 -409.70502 -409.70502 -1.584608e-06 1.2693123e-05 -1.7765396e-05 3.1844875e-07 -409.70502 0 1398600 -409.70502 -409.70502 -2.4092944e-07 -4.9098602e-07 -1.7595182e-07 -5.5850496e-08 -409.70502 0 1398700 -409.70502 -409.70502 5.9277817e-09 6.5811309e-09 1.3627602e-08 -2.4253877e-09 -409.70502 0 1398800 -409.70502 -409.70502 -2.4146783e-09 -2.4356209e-09 -2.1750026e-09 -2.6334114e-09 -409.70502 0 1398832 -409.70502 -409.70502 -1.262508e-09 -9.7001102e-10 -7.4918465e-10 -2.0683283e-09 -409.70502 0 Loop time of 0.731772 on 1 procs for 942 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 = -409.704091528 -409.70502044 -409.70502044 Force two-norm initial, final = 0.410689 2.8773e-12 Force max component initial, final = 0.388863 1.77375e-12 Final line search alpha, max atom move = 1 1.77375e-12 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60735 | 0.60735 | 0.60735 | 0.0 | 83.00 Neigh | 0.027728 | 0.027728 | 0.027728 | 0.0 | 3.79 Comm | 0.023901 | 0.023901 | 0.023901 | 0.0 | 3.27 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.03 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.11 Other | | 0.0718 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 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 : 1398832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398832 -409.74808 -409.74808 -193.44289 69.603352 -10.983035 -638.949 -409.74808 0 1398900 -409.74983 -409.74983 -9.2796219 0.3569984 -5.2637747 -22.932089 -409.74983 0 1399000 -409.74985 -409.74985 -2.922968 -10.916308 1.0872903 1.0601135 -409.74985 0 1399100 -409.74986 -409.74986 -4.44797 -1.648345 -11.692728 -0.0028371339 -409.74986 0 1399200 -409.74986 -409.74986 0.54124554 1.0001826 -0.2619656 0.88551959 -409.74986 0 1399300 -409.74986 -409.74986 0.1317989 0.24058167 0.40990157 -0.25508656 -409.74986 0 1399400 -409.74986 -409.74986 0.023267631 -0.07483331 0.11959015 0.025046049 -409.74986 0 1399500 -409.74986 -409.74986 0.085475347 0.090401855 0.091143221 0.074880964 -409.74986 0 1399600 -409.74986 -409.74986 0.0047694642 0.0047168514 0.0041905476 0.0054009935 -409.74986 0 1399700 -409.74986 -409.74986 0.00043125506 0.00055438751 0.00025984865 0.000479529 -409.74986 0 1399800 -409.74986 -409.74986 -5.1964468e-06 -3.6212339e-06 -1.0662843e-05 -1.3052633e-06 -409.74986 0 1399900 -409.74986 -409.74986 -1.2086788e-08 -3.1038276e-08 -2.4205125e-08 1.8983036e-08 -409.74986 0 1399965 -409.74986 -409.74986 -8.6276495e-09 -1.4682072e-08 -4.9922854e-09 -6.2085909e-09 -409.74986 0 Loop time of 0.887222 on 1 procs for 1133 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.74808185 -409.749858076 -409.749858076 Force two-norm initial, final = 0.574991 1.4382e-11 Force max component initial, final = 0.54785 1.25855e-11 Final line search alpha, max atom move = 1 1.25855e-11 Iterations, force evaluations = 1133 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73954 | 0.73954 | 0.73954 | 0.0 | 83.35 Neigh | 0.029107 | 0.029107 | 0.029107 | 0.0 | 3.28 Comm | 0.029097 | 0.029097 | 0.029097 | 0.0 | 3.28 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.02 Modify | 0.0010359 | 0.0010359 | 0.0010359 | 0.0 | 0.12 Other | | 0.08824 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 1399965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399965 -409.8037 -409.8037 -256.77401 77.240208 -27.990957 -819.57127 -409.8037 0 1400000 -409.80645 -409.80645 -14.412574 -20.071579 -30.782894 7.6167524 -409.80645 0 1400100 -409.80658 -409.80658 -1.5773878 -4.2765701 -0.51323132 0.057638104 -409.80658 0 1400200 -409.80658 -409.80658 -2.0366312 -3.2879069 -0.91136564 -1.9106212 -409.80658 0 1400300 -409.80658 -409.80658 0.25344256 0.58870034 0.39316524 -0.22153791 -409.80658 0 1400400 -409.80658 -409.80658 0.037849373 -0.14028979 0.14562912 0.10820879 -409.80658 0 1400500 -409.80658 -409.80658 0.12829207 0.089210959 0.13868688 0.15697837 -409.80658 0 1400600 -409.80658 -409.80658 0.076026292 -0.050215625 0.14291509 0.13537941 -409.80658 0 1400700 -409.80658 -409.80658 -0.00096379496 -0.046604489 0.04272093 0.00099217392 -409.80658 0 1400800 -409.80658 -409.80658 -9.9710789e-05 -0.00011450904 0.00016363908 -0.00034826241 -409.80658 0 1400900 -409.80658 -409.80658 1.570263e-07 1.9489633e-07 3.2355456e-08 2.4382711e-07 -409.80658 0 1401000 -409.80658 -409.80658 -2.0479747e-08 -2.113841e-08 -2.1147906e-08 -1.9152926e-08 -409.80658 0 1401100 -409.80658 -409.80658 4.0727078e-09 3.862316e-09 7.0521412e-09 1.3036662e-09 -409.80658 0 1401114 -409.80658 -409.80658 -2.1981318e-12 1.0650293e-09 3.5602611e-09 -4.6318847e-09 -409.80658 0 Loop time of 0.852072 on 1 procs for 1149 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.803702282 -409.806583106 -409.806583106 Force two-norm initial, final = 0.735221 6.31601e-12 Force max component initial, final = 0.702588 3.97113e-12 Final line search alpha, max atom move = 1 3.97113e-12 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71933 | 0.71933 | 0.71933 | 0.0 | 84.42 Neigh | 0.020583 | 0.020583 | 0.020583 | 0.0 | 2.42 Comm | 0.027324 | 0.027324 | 0.027324 | 0.0 | 3.21 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.03 Modify | 0.0010142 | 0.0010142 | 0.0010142 | 0.0 | 0.12 Other | | 0.08358 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 1401114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401114 -409.87178 -409.87178 -300.30054 100.33538 -36.839249 -964.39776 -409.87178 0 1401200 -409.87574 -409.87574 13.451843 -13.144343 45.788143 7.7117285 -409.87574 0 1401300 -409.8758 -409.8758 1.1538524 1.2443929 1.7828311 0.4343332 -409.8758 0 1401400 -409.8758 -409.8758 2.1282911 2.5654658 1.042564 2.7768436 -409.8758 0 1401500 -409.8758 -409.8758 -1.2297628 -2.0535827 -0.88451213 -0.75119364 -409.8758 0 1401600 -409.8758 -409.8758 -0.29127113 -0.072285729 -0.46422014 -0.33730752 -409.8758 0 1401700 -409.8758 -409.8758 -0.10454932 -0.15651187 -0.022574579 -0.13456151 -409.8758 0 1401800 -409.8758 -409.8758 -0.067656684 -0.19633783 0.051593113 -0.058225337 -409.8758 0 1401900 -409.8758 -409.8758 0.00076152905 0.0005737083 0.00094967667 0.00076120217 -409.8758 0 1402000 -409.8758 -409.8758 2.8953203e-07 4.9176605e-06 4.4050185e-06 -8.4540829e-06 -409.8758 0 1402092 -409.8758 -409.8758 1.1381038e-08 1.9379322e-08 7.2095809e-09 7.5542118e-09 -409.8758 0 Loop time of 0.770621 on 1 procs for 978 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.871781227 -409.875801962 -409.875801962 Force two-norm initial, final = 0.865718 2.53037e-11 Force max component initial, final = 0.826537 1.66021e-11 Final line search alpha, max atom move = 1 1.66021e-11 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63172 | 0.63172 | 0.63172 | 0.0 | 81.98 Neigh | 0.036988 | 0.036988 | 0.036988 | 0.0 | 4.80 Comm | 0.025666 | 0.025666 | 0.025666 | 0.0 | 3.33 Output | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.05 Modify | 0.00089931 | 0.00089931 | 0.00089931 | 0.0 | 0.12 Other | | 0.07496 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 92 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1402092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402092 -409.95131 -409.95131 -315.62917 136.47305 -31.914487 -1051.4461 -409.95131 0 1402100 -409.9548 -409.9548 64.928795 208.30636 -38.559478 25.039506 -409.9548 0 1402200 -409.95622 -409.95622 2.2223464 5.2627485 8.9919349 -7.5876442 -409.95622 0 1402300 -409.95623 -409.95623 -0.45132513 1.2465928 -3.0341865 0.43361829 -409.95623 0 1402400 -409.95623 -409.95623 1.0536644 0.91502863 1.6829411 0.56302359 -409.95623 0 1402500 -409.95623 -409.95623 -0.004918699 -0.07327091 0.021298926 0.037215887 -409.95623 0 1402600 -409.95623 -409.95623 1.9260065e-05 -0.00010898142 -9.6244785e-05 0.0002630064 -409.95623 0 1402700 -409.95623 -409.95623 6.7364271e-06 1.9556315e-05 -6.0924104e-05 6.157707e-05 -409.95623 0 1402800 -409.95623 -409.95623 -2.3662601e-06 -3.6512253e-05 -7.6825366e-06 3.709601e-05 -409.95623 0 1402885 -409.95623 -409.95623 4.1569016e-09 4.2108444e-08 2.0799438e-08 -5.0437177e-08 -409.95623 0 Loop time of 0.630669 on 1 procs for 793 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.95130639 -409.956227467 -409.956227467 Force two-norm initial, final = 0.947459 6.62917e-11 Force max component initial, final = 0.900883 4.32221e-11 Final line search alpha, max atom move = 1 4.32221e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52407 | 0.52407 | 0.52407 | 0.0 | 83.10 Neigh | 0.0214 | 0.0214 | 0.0214 | 0.0 | 3.39 Comm | 0.020652 | 0.020652 | 0.020652 | 0.0 | 3.27 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.03 Modify | 0.00078583 | 0.00078583 | 0.00078583 | 0.0 | 0.12 Other | | 0.0636 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 1402885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402885 -410.03905 -410.03905 -313.22787 163.06783 -20.992754 -1081.7587 -410.03905 0 1402900 -410.04379 -410.04379 -41.974922 -304.533 230.3709 -51.762664 -410.04379 0 1403000 -410.04449 -410.04449 1.6691548 2.8405487 1.8895452 0.2773704 -410.04449 0 1403100 -410.04449 -410.04449 0.16665002 -1.3076491 0.4107082 1.3968909 -410.04449 0 1403200 -410.04449 -410.04449 0.076258498 0.14387364 0.083198398 0.0017034562 -410.04449 0 1403300 -410.04449 -410.04449 -0.0046503606 -0.0056438477 -0.0029455308 -0.0053617034 -410.04449 0 1403324 -410.04449 -410.04449 -0.00012192326 -0.00017795065 -6.6768424e-05 -0.00012105071 -410.04449 0 Loop time of 0.3473 on 1 procs for 439 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.039050289 -410.044493804 -410.044493804 Force two-norm initial, final = 0.979416 1.93512e-07 Force max component initial, final = 0.926581 1.52346e-07 Final line search alpha, max atom move = 1 1.52346e-07 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28087 | 0.28087 | 0.28087 | 0.0 | 80.87 Neigh | 0.020513 | 0.020513 | 0.020513 | 0.0 | 5.91 Comm | 0.011844 | 0.011844 | 0.011844 | 0.0 | 3.41 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.03 Modify | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.12 Other | | 0.03358 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 1403324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403324 -410.13027 -410.13027 -309.19129 153.9203 -15.266433 -1066.2277 -410.13027 0 1403400 -410.13577 -410.13577 10.34242 13.43528 0.49664817 17.095332 -410.13577 0 1403500 -410.13582 -410.13582 2.2131496 -0.34637882 2.5679783 4.4178492 -410.13582 0 1403600 -410.13582 -410.13582 1.3576231 1.4119989 -0.11572989 2.7766002 -410.13582 0 1403700 -410.13583 -410.13583 -0.44993114 -0.39980512 -0.74274208 -0.20724623 -410.13583 0 1403800 -410.13583 -410.13583 -0.016737616 -0.13756454 0.055313433 0.032038255 -410.13583 0 1403900 -410.13583 -410.13583 -0.17055083 -0.14258598 -0.18906458 -0.18000195 -410.13583 0 1404000 -410.13583 -410.13583 -0.0011069014 0.046427244 -0.029412379 -0.020335569 -410.13583 0 1404100 -410.13583 -410.13583 2.3929493e-05 0.0010151492 -2.5883731e-05 -0.000917477 -410.13583 0 1404200 -410.13583 -410.13583 -2.4013576e-08 -1.0113254e-07 -1.2985818e-07 1.5894999e-07 -410.13583 0 1404221 -410.13583 -410.13583 -7.3636682e-09 -1.1093531e-08 5.4395584e-09 -1.6437032e-08 -410.13583 0 Loop time of 0.711632 on 1 procs for 897 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 = -410.130274679 -410.135825089 -410.135825089 Force two-norm initial, final = 0.966947 2.00893e-11 Force max component initial, final = 0.913017 1.40782e-11 Final line search alpha, max atom move = 1 1.40782e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5896 | 0.5896 | 0.5896 | 0.0 | 82.85 Neigh | 0.027313 | 0.027313 | 0.027313 | 0.0 | 3.84 Comm | 0.023255 | 0.023255 | 0.023255 | 0.0 | 3.27 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.03 Modify | 0.00084829 | 0.00084829 | 0.00084829 | 0.0 | 0.12 Other | | 0.07042 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 1404221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404221 -410.21937 -410.21937 -306.36434 104.58571 -16.416855 -1007.2619 -410.21937 0 1404300 -410.22444 -410.22444 -40.128204 -133.33062 51.106503 -38.160494 -410.22444 0 1404400 -410.22453 -410.22453 1.2661464 1.9094159 0.42776626 1.4612572 -410.22453 0 1404500 -410.22453 -410.22453 -0.018899474 -0.073260495 -0.085187759 0.10174983 -410.22453 0 1404600 -410.22453 -410.22453 0.0014536633 0.0015944642 0.0015682056 0.00119832 -410.22453 0 1404700 -410.22453 -410.22453 3.6884818e-06 0.00010593936 1.9414016e-05 -0.00011428793 -410.22453 0 1404800 -410.22453 -410.22453 1.8221155e-06 4.0745298e-06 4.5089067e-06 -3.1170901e-06 -410.22453 0 1404900 -410.22453 -410.22453 2.2288261e-07 5.6652748e-07 2.4902506e-07 -1.4690472e-07 -410.22453 0 1404944 -410.22453 -410.22453 -6.5979063e-08 -1.5347083e-07 -1.4964062e-07 1.0517425e-07 -410.22453 0 Loop time of 0.564636 on 1 procs for 723 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.219373409 -410.224533899 -410.224533899 Force two-norm initial, final = 0.911253 2.05888e-10 Force max component initial, final = 0.862289 1.31318e-10 Final line search alpha, max atom move = 1 1.31318e-10 Iterations, force evaluations = 723 1445 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46124 | 0.46124 | 0.46124 | 0.0 | 81.69 Neigh | 0.029021 | 0.029021 | 0.029021 | 0.0 | 5.14 Comm | 0.019241 | 0.019241 | 0.019241 | 0.0 | 3.41 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.11 Other | | 0.05437 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 77 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1404944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404944 -410.2999 -410.2999 -290.25422 33.439078 -12.332303 -891.86943 -410.2999 0 1405000 -410.30396 -410.30396 8.2548136 45.577405 32.007938 -52.820902 -410.30396 0 1405100 -410.30405 -410.30405 -1.6086729 -3.0811489 -0.43492218 -1.3099475 -410.30405 0 1405200 -410.30405 -410.30405 -1.9635172 -1.4628067 -0.0079721233 -4.4197729 -410.30405 0 1405300 -410.30405 -410.30405 0.53960152 -1.7910149 3.6478919 -0.23807244 -410.30405 0 1405400 -410.30405 -410.30405 0.095003156 0.14318752 -0.032615547 0.1744375 -410.30405 0 1405500 -410.30405 -410.30405 -0.00020085243 -0.00023883155 -0.00014202569 -0.00022170005 -410.30405 0 1405600 -410.30405 -410.30405 9.4572379e-06 1.0063195e-05 1.665599e-05 1.6525287e-06 -410.30405 0 1405700 -410.30405 -410.30405 3.6924451e-09 7.3215787e-09 1.5925656e-08 -1.2169899e-08 -410.30405 0 1405784 -410.30405 -410.30405 5.6259708e-09 3.9264675e-09 7.5322495e-09 5.4191952e-09 -410.30405 0 Loop time of 0.655972 on 1 procs for 840 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.29989834 -410.304053633 -410.304053633 Force two-norm initial, final = 0.804429 9.54938e-12 Force max component initial, final = 0.763305 6.44487e-12 Final line search alpha, max atom move = 1 6.44487e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54233 | 0.54233 | 0.54233 | 0.0 | 82.68 Neigh | 0.025722 | 0.025722 | 0.025722 | 0.0 | 3.92 Comm | 0.022 | 0.022 | 0.022 | 0.0 | 3.35 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.11 Other | | 0.06504 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 1405784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405784 -410.36458 -410.36458 -245.17061 -41.932755 9.3248219 -702.90391 -410.36458 0 1405800 -410.36686 -410.36686 -6.1916977 -22.446766 19.138236 -15.266563 -410.36686 0 1405900 -410.36718 -410.36718 27.2111 5.9349382 36.999004 38.699357 -410.36718 0 1406000 -410.3672 -410.3672 -2.8100761 -1.3732526 -0.73237275 -6.324603 -410.3672 0 1406100 -410.3672 -410.3672 -0.32486055 -0.56548438 0.051844446 -0.46094173 -410.3672 0 1406200 -410.3672 -410.3672 0.010537261 0.080668131 -0.072785911 0.023729564 -410.3672 0 1406300 -410.3672 -410.3672 -1.320951e-05 1.9812594e-05 0.00013426294 -0.00019370406 -410.3672 0 1406376 -410.3672 -410.3672 -1.45511e-06 -4.3883927e-06 -8.9727757e-07 9.2034017e-07 -410.3672 0 Loop time of 0.493335 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 = -410.364579463 -410.367202687 -410.367202687 Force two-norm initial, final = 0.635195 2.25612e-08 Force max component initial, final = 0.601433 6.25193e-09 Final line search alpha, max atom move = 1 6.25193e-09 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38542 | 0.38542 | 0.38542 | 0.0 | 78.13 Neigh | 0.043169 | 0.043169 | 0.043169 | 0.0 | 8.75 Comm | 0.017278 | 0.017278 | 0.017278 | 0.0 | 3.50 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.02 Modify | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.11 Other | | 0.04681 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 Neighbor list builds = 100 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1406376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406376 -410.40651 -410.40651 -167.79743 -114.39657 50.431936 -439.42766 -410.40651 0 1406400 -410.40748 -410.40748 39.39309 78.492552 22.237722 17.448995 -410.40748 0 1406500 -410.40757 -410.40757 6.4576791 13.881101 6.0900742 -0.59813769 -410.40757 0 1406600 -410.40757 -410.40757 0.56809577 1.1077802 0.37931292 0.21719418 -410.40757 0 1406700 -410.40757 -410.40757 0.58040305 -0.56966668 0.48646271 1.8244131 -410.40757 0 1406800 -410.40757 -410.40757 -0.028187142 -0.024650628 -0.053142383 -0.006768415 -410.40757 0 1406900 -410.40757 -410.40757 -3.6635683e-05 0.0012510638 -0.00025149678 -0.0011094741 -410.40757 0 1406914 -410.40757 -410.40757 -0.0019411345 -0.0051391297 0.00021457655 -0.00089885027 -410.40757 0 Loop time of 0.404233 on 1 procs for 538 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.406509729 -410.407570492 -410.407570492 Force two-norm initial, final = 0.41156 6.50636e-06 Force max component initial, final = 0.375918 4.39579e-06 Final line search alpha, max atom move = 1 4.39579e-06 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33438 | 0.33438 | 0.33438 | 0.0 | 82.72 Neigh | 0.016412 | 0.016412 | 0.016412 | 0.0 | 4.06 Comm | 0.013462 | 0.013462 | 0.013462 | 0.0 | 3.33 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.11 Other | | 0.03943 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 1406914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406914 -410.42152 -410.42152 -70.077266 -180.48724 102.94048 -132.68504 -410.42152 0 1407000 -410.42166 -410.42166 -3.5215924 -8.8241441 1.3693262 -3.1099593 -410.42166 0 1407100 -410.42166 -410.42166 -1.3669939 -2.9021781 0.19140884 -1.3902124 -410.42166 0 1407200 -410.42167 -410.42167 -0.89911796 -1.5952891 -1.2328832 0.13081848 -410.42167 0 1407300 -410.42167 -410.42167 0.062068245 0.0075170807 -0.032215887 0.21090354 -410.42167 0 1407400 -410.42167 -410.42167 0.008690321 -0.0016937753 0.056259612 -0.028494874 -410.42167 0 1407449 -410.42167 -410.42167 -0.04245245 -0.12407599 0.030041328 -0.033322687 -410.42167 0 Loop time of 0.382468 on 1 procs for 535 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 = -410.421515449 -410.421665331 -410.421665331 Force two-norm initial, final = 0.216146 0.0001407 Force max component initial, final = 0.154381 0.000106136 Final line search alpha, max atom move = 1 0.000106136 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32598 | 0.32598 | 0.32598 | 0.0 | 85.23 Neigh | 0.0058599 | 0.0058599 | 0.0058599 | 0.0 | 1.53 Comm | 0.012335 | 0.012335 | 0.012335 | 0.0 | 3.23 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 0.12 Other | | 0.03776 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 1407449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407449 -410.41007 -410.41007 25.359079 -237.7487 153.54328 160.28265 -410.41007 0 1407500 -410.41025 -410.41025 -0.81122623 -1.1863856 -0.3765753 -0.87071775 -410.41025 0 1407600 -410.41026 -410.41026 0.15436207 0.57598092 -0.81660954 0.70371483 -410.41026 0 1407700 -410.41026 -410.41026 -0.058297542 0.0080002862 -0.030650686 -0.15224223 -410.41026 0 1407800 -410.41026 -410.41026 -0.031326083 -0.043962194 -0.060547167 0.010531112 -410.41026 0 1407900 -410.41026 -410.41026 -0.00015131192 -0.00027736549 0.00013153005 -0.00030810032 -410.41026 0 1408000 -410.41026 -410.41026 1.3966142e-07 -7.8000099e-07 -1.9191097e-06 3.118095e-06 -410.41026 0 1408100 -410.41026 -410.41026 1.2398556e-09 -9.6514066e-10 9.9774739e-09 -5.2927665e-09 -410.41026 0 1408157 -410.41026 -410.41026 -8.2674331e-09 -3.4012712e-09 -1.3799153e-08 -7.601875e-09 -410.41026 0 Loop time of 0.540781 on 1 procs for 708 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 = -410.410073539 -410.410255815 -410.410255815 Force two-norm initial, final = 0.282648 1.42063e-11 Force max component initial, final = 0.203349 1.18012e-11 Final line search alpha, max atom move = 1 1.18012e-11 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45592 | 0.45592 | 0.45592 | 0.0 | 84.31 Neigh | 0.012064 | 0.012064 | 0.012064 | 0.0 | 2.23 Comm | 0.017345 | 0.017345 | 0.017345 | 0.0 | 3.21 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.03 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.12 Other | | 0.05465 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 1408157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408157 -410.37698 -410.37698 98.966685 -283.13557 190.65238 389.38324 -410.37698 0 1408200 -410.37777 -410.37777 -5.9005174 9.070947 -24.28052 -2.4919797 -410.37777 0 1408300 -410.3778 -410.3778 1.6915 0.82923536 3.7142951 0.53096966 -410.3778 0 1408400 -410.3778 -410.3778 0.9253135 0.34247111 1.937893 0.49557638 -410.3778 0 1408500 -410.3778 -410.3778 0.48972877 0.27324575 0.98531927 0.21062129 -410.3778 0 1408600 -410.37781 -410.37781 -0.034704087 -0.041430242 -0.038778424 -0.023903596 -410.37781 0 1408700 -410.37781 -410.37781 -0.0014020155 -0.0013894399 0.00071875398 -0.0035353606 -410.37781 0 1408767 -410.37781 -410.37781 -0.00047259796 -0.00068646425 -0.0003589905 -0.00037233913 -410.37781 0 Loop time of 0.495722 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 = -410.376981266 -410.377805055 -410.377805055 Force two-norm initial, final = 0.457883 7.37377e-07 Force max component initial, final = 0.333051 5.87353e-07 Final line search alpha, max atom move = 1 5.87353e-07 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40691 | 0.40691 | 0.40691 | 0.0 | 82.09 Neigh | 0.022236 | 0.022236 | 0.022236 | 0.0 | 4.49 Comm | 0.016661 | 0.016661 | 0.016661 | 0.0 | 3.36 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.03 Modify | 0.00058556 | 0.00058556 | 0.00058556 | 0.0 | 0.12 Other | | 0.0492 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 1408767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408767 -410.32917 -410.32917 145.41426 -310.79637 208.63997 538.39917 -410.32917 0 1408800 -410.33062 -410.33062 15.147237 15.734071 15.792959 13.91468 -410.33062 0 1408900 -410.33069 -410.33069 -0.22865695 -0.6312866 0.1461078 -0.20079205 -410.33069 0 1409000 -410.33069 -410.33069 -0.171953 -0.10391583 0.29870416 -0.71064733 -410.33069 0 1409100 -410.33069 -410.33069 -0.00031611267 -0.00048671453 -0.00018359665 -0.00027802682 -410.33069 0 1409200 -410.33069 -410.33069 -3.2472899e-09 1.5779897e-06 -6.853576e-07 -9.0237392e-07 -410.33069 0 1409300 -410.33069 -410.33069 1.8523774e-07 3.76402e-07 3.0327263e-07 -1.2396143e-07 -410.33069 0 1409400 -410.33069 -410.33069 3.9976728e-07 3.9726635e-07 3.535014e-07 4.4853408e-07 -410.33069 0 1409500 -410.33069 -410.33069 -1.043845e-08 -3.5742611e-08 2.0772025e-08 -1.6344764e-08 -410.33069 0 1409600 -410.33069 -410.33069 -1.481944e-09 -4.1311457e-09 -3.7331259e-09 3.4184395e-09 -410.33069 0 1409625 -410.33069 -410.33069 -1.2757e-08 -1.4626074e-08 -1.0952387e-08 -1.2692538e-08 -410.33069 0 Loop time of 0.635119 on 1 procs for 858 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 = -410.329172336 -410.330694626 -410.330694626 Force two-norm initial, final = 0.58406 1.95867e-11 Force max component initial, final = 0.460542 1.2516e-11 Final line search alpha, max atom move = 1 1.2516e-11 Iterations, force evaluations = 858 1715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53458 | 0.53458 | 0.53458 | 0.0 | 84.17 Neigh | 0.017003 | 0.017003 | 0.017003 | 0.0 | 2.68 Comm | 0.020809 | 0.020809 | 0.020809 | 0.0 | 3.28 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.12 Other | | 0.06183 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 1409625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409625 -410.37811 -410.37811 -153.28879 -21.520746 62.91444 -501.26007 -410.37811 0 1409700 -410.37946 -410.37946 -1.5829494 1.1588854 -2.7563215 -3.1514121 -410.37946 0 1409800 -410.37947 -410.37947 -0.93731019 -2.1835019 -9.0342466 8.4058179 -410.37947 0 1409900 -410.37947 -410.37947 -0.30300025 0.67677829 -0.86443762 -0.72134143 -410.37947 0 1410000 -410.37947 -410.37947 0.036540458 0.027746456 0.031677259 0.050197659 -410.37947 0 1410100 -410.37947 -410.37947 -9.2412943e-06 -1.7778788e-05 -8.7627602e-07 -9.0688184e-06 -410.37947 0 1410187 -410.37947 -410.37947 2.4638106e-09 -5.2158218e-08 -3.5103576e-09 6.3060007e-08 -410.37947 0 Loop time of 0.448973 on 1 procs for 562 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 = -410.378106755 -410.379471279 -410.379471279 Force two-norm initial, final = 0.458108 9.27439e-11 Force max component initial, final = 0.428819 5.39531e-11 Final line search alpha, max atom move = 1 5.39531e-11 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37024 | 0.37024 | 0.37024 | 0.0 | 82.46 Neigh | 0.018756 | 0.018756 | 0.018756 | 0.0 | 4.18 Comm | 0.015157 | 0.015157 | 0.015157 | 0.0 | 3.38 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.12 Other | | 0.04418 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 1410187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410187 -410.3277 -410.3277 157.69434 -326.49075 243.8113 555.76247 -410.3277 0 1410200 -410.3291 -410.3291 -39.332463 -23.929617 -37.336946 -56.730826 -410.3291 0 1410300 -410.32931 -410.32931 4.7405747 4.0314791 15.497943 -5.3076983 -410.32931 0 1410400 -410.32931 -410.32931 -0.086649373 -0.065047468 -0.21958606 0.024685411 -410.32931 0 1410500 -410.32931 -410.32931 -0.20079296 -0.056133051 -0.25002756 -0.29621826 -410.32931 0 1410600 -410.32931 -410.32931 0.00070707734 -0.018631507 -0.011816956 0.032569695 -410.32931 0 1410700 -410.32931 -410.32931 1.4517533e-06 -3.3902096e-08 1.237545e-06 3.1516168e-06 -410.32931 0 1410800 -410.32931 -410.32931 8.8524414e-08 -9.0153654e-08 1.6926579e-07 1.8646111e-07 -410.32931 0 1410817 -410.32931 -410.32931 -2.7710685e-08 -1.1864839e-08 -3.2748409e-08 -3.8518808e-08 -410.32931 0 Loop time of 0.476303 on 1 procs for 630 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 = -410.327695061 -410.329313232 -410.329313232 Force two-norm initial, final = 0.613141 7.18479e-11 Force max component initial, final = 0.475389 3.29437e-11 Final line search alpha, max atom move = 1 3.29437e-11 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3926 | 0.3926 | 0.3926 | 0.0 | 82.43 Neigh | 0.020768 | 0.020768 | 0.020768 | 0.0 | 4.36 Comm | 0.015987 | 0.015987 | 0.015987 | 0.0 | 3.36 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.03 Modify | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 0.11 Other | | 0.04628 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 1410817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410817 -410.2741 -410.2741 178.95827 -288.51524 226.87591 598.51413 -410.2741 0 1410900 -410.27588 -410.27588 -7.3308726 -10.98249 3.7347189 -14.744847 -410.27588 0 1411000 -410.27589 -410.27589 -2.172842 -2.2097327 -0.24397712 -4.0648163 -410.27589 0 1411100 -410.27589 -410.27589 -0.58096897 -1.0695351 0.51203461 -1.1854064 -410.27589 0 1411200 -410.27589 -410.27589 -0.016797758 0.14067526 -0.045713224 -0.14535531 -410.27589 0 1411300 -410.27589 -410.27589 -0.00080529136 -0.00089905102 -0.00066429901 -0.00085252405 -410.27589 0 1411400 -410.27589 -410.27589 -3.2152197e-05 -5.3204161e-05 -4.190805e-06 -3.9061625e-05 -410.27589 0 1411500 -410.27589 -410.27589 2.6013217e-09 9.6664532e-09 2.8378792e-09 -4.7003673e-09 -410.27589 0 1411512 -410.27589 -410.27589 2.2920817e-09 6.4703274e-09 -9.8892208e-09 1.0295138e-08 -410.27589 0 Loop time of 0.533201 on 1 procs for 695 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.274104436 -410.275887951 -410.275887951 Force two-norm initial, final = 0.626466 2.25985e-11 Force max component initial, final = 0.512015 8.80611e-12 Final line search alpha, max atom move = 1 8.80611e-12 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44615 | 0.44615 | 0.44615 | 0.0 | 83.67 Neigh | 0.015579 | 0.015579 | 0.015579 | 0.0 | 2.92 Comm | 0.017414 | 0.017414 | 0.017414 | 0.0 | 3.27 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.02 Modify | 0.00062847 | 0.00062847 | 0.00062847 | 0.0 | 0.12 Other | | 0.0533 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1411512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411512 -410.22312 -410.22312 197.1961 -205.35253 199.92938 597.01146 -410.22312 0 1411600 -410.22478 -410.22478 3.4396654 2.3371713 2.2688598 5.7129651 -410.22478 0 1411700 -410.22479 -410.22479 -0.50520807 -1.2339682 -0.83696536 0.55530938 -410.22479 0 1411800 -410.22479 -410.22479 -0.13660625 -0.25514444 -0.054547796 -0.10012651 -410.22479 0 1411900 -410.22479 -410.22479 0.00078015852 0.0052339158 0.0065633719 -0.0094568122 -410.22479 0 1412000 -410.22479 -410.22479 -6.7476906e-05 -5.5320425e-05 -0.00015676874 9.6584479e-06 -410.22479 0 1412100 -410.22479 -410.22479 7.8257215e-08 -2.1633246e-07 7.6598622e-07 -3.1488211e-07 -410.22479 0 1412200 -410.22479 -410.22479 -1.0190454e-09 4.4413194e-10 -3.5041913e-09 2.9232543e-12 -410.22479 0 1412207 -410.22479 -410.22479 1.4328231e-08 2.4825995e-08 9.6929276e-09 8.4657689e-09 -410.22479 0 Loop time of 0.535775 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 = -410.223120278 -410.224787504 -410.224787504 Force two-norm initial, final = 0.591971 2.41013e-11 Force max component initial, final = 0.510796 2.12478e-11 Final line search alpha, max atom move = 1 2.12478e-11 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44104 | 0.44104 | 0.44104 | 0.0 | 82.32 Neigh | 0.024256 | 0.024256 | 0.024256 | 0.0 | 4.53 Comm | 0.018417 | 0.018417 | 0.018417 | 0.0 | 3.44 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00062442 | 0.00062442 | 0.00062442 | 0.0 | 0.12 Other | | 0.05132 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 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 : 1412207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412207 -410.17895 -410.17895 207.22635 -97.643189 166.82084 552.50142 -410.17895 0 1412300 -410.18029 -410.18029 7.7735683 12.019679 6.4962009 4.8048255 -410.18029 0 1412400 -410.18029 -410.18029 -0.90885184 -0.52677899 -1.0684807 -1.1312958 -410.18029 0 1412500 -410.18029 -410.18029 -0.0056878701 0.019122839 -0.031658201 -0.0045282482 -410.18029 0 1412600 -410.18029 -410.18029 -7.0456447e-06 0.00026172967 -0.00024309613 -3.977048e-05 -410.18029 0 1412700 -410.18029 -410.18029 -5.026893e-09 -5.2784053e-08 4.717647e-08 -9.4730957e-09 -410.18029 0 1412722 -410.18029 -410.18029 -3.4513125e-08 -2.3251189e-08 -4.8955053e-08 -3.1333132e-08 -410.18029 0 Loop time of 0.392298 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 = -410.178950728 -410.180293325 -410.180293325 Force two-norm initial, final = 0.523469 5.59128e-11 Force max component initial, final = 0.472783 4.18967e-11 Final line search alpha, max atom move = 1 4.18967e-11 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32137 | 0.32137 | 0.32137 | 0.0 | 81.92 Neigh | 0.020164 | 0.020164 | 0.020164 | 0.0 | 5.14 Comm | 0.012986 | 0.012986 | 0.012986 | 0.0 | 3.31 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 0.12 Other | | 0.03722 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 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 : 1412722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412722 -410.14441 -410.14441 198.53502 -0.51988462 129.72617 466.39878 -410.14441 0 1412800 -410.14531 -410.14531 -2.5497223 -7.7058065 -3.2851388 3.3417784 -410.14531 0 1412900 -410.14531 -410.14531 0.064805165 -1.3902978 0.63721585 0.94749742 -410.14531 0 1413000 -410.14531 -410.14531 0.00024416796 0.0068421887 -0.012721522 0.0066118373 -410.14531 0 1413037 -410.14531 -410.14531 -5.9507589e-06 0.00041797959 -9.971411e-05 -0.00033611776 -410.14531 0 Loop time of 0.248199 on 1 procs for 315 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 = -410.144406622 -410.145309945 -410.145309945 Force two-norm initial, final = 0.432058 4.78784e-07 Force max component initial, final = 0.399167 3.57791e-07 Final line search alpha, max atom move = 1 3.57791e-07 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19783 | 0.19783 | 0.19783 | 0.0 | 79.71 Neigh | 0.019194 | 0.019194 | 0.019194 | 0.0 | 7.73 Comm | 0.0083513 | 0.0083513 | 0.0083513 | 0.0 | 3.36 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.02 Modify | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.11 Other | | 0.02251 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 1413037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413037 -410.12107 -410.12107 159.67288 46.920397 87.863921 344.23433 -410.12107 0 1413100 -410.12151 -410.12151 -7.4581737 -9.8765911 -8.6617888 -3.8361413 -410.12151 0 1413200 -410.12152 -410.12152 -1.1561647 -1.6469307 -2.4050768 0.58351333 -410.12152 0 1413300 -410.12152 -410.12152 -0.8642846 -1.7976433 -0.71404854 -0.081161915 -410.12152 0 1413400 -410.12152 -410.12152 -1.3815998 -1.2520967 -1.5257916 -1.3669112 -410.12152 0 1413500 -410.12152 -410.12152 0.0069607087 0.013280041 0.015865279 -0.0082631939 -410.12152 0 1413600 -410.12152 -410.12152 -0.00070329346 -0.0008293809 -0.00036496342 -0.00091553605 -410.12152 0 1413700 -410.12152 -410.12152 -1.0933319e-06 -8.2743869e-07 -8.6448423e-07 -1.5880729e-06 -410.12152 0 1413800 -410.12152 -410.12152 -4.7871212e-08 -6.9489723e-08 -6.8654868e-08 -5.4690451e-09 -410.12152 0 1413817 -410.12152 -410.12152 -3.6481126e-07 -5.3865705e-07 -2.4035895e-07 -3.1541778e-07 -410.12152 0 Loop time of 0.632545 on 1 procs for 780 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.121066794 -410.121522919 -410.121522919 Force two-norm initial, final = 0.318129 5.73839e-10 Force max component initial, final = 0.294657 4.6113e-10 Final line search alpha, max atom move = 1 4.6113e-10 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53191 | 0.53191 | 0.53191 | 0.0 | 84.09 Neigh | 0.016726 | 0.016726 | 0.016726 | 0.0 | 2.64 Comm | 0.020146 | 0.020146 | 0.020146 | 0.0 | 3.18 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.03 Modify | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 0.12 Other | | 0.06286 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1413817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413817 -410.10956 -410.10956 94.337131 41.766571 41.718223 199.5266 -410.10956 0 1413900 -410.10969 -410.10969 -11.607919 -13.746668 -12.426074 -8.6510163 -410.10969 0 1414000 -410.10969 -410.10969 0.80947859 0.85058557 0.64363794 0.93421227 -410.10969 0 1414042 -410.10969 -410.10969 0.018525414 -0.036124459 0.034758907 0.056941793 -410.10969 0 Loop time of 0.187652 on 1 procs for 225 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.109562714 -410.10969123 -410.10969123 Force two-norm initial, final = 0.182845 8.03566e-05 Force max component initial, final = 0.170811 4.87468e-05 Final line search alpha, max atom move = 1 4.87468e-05 Iterations, force evaluations = 225 450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15206 | 0.15206 | 0.15206 | 0.0 | 81.03 Neigh | 0.011665 | 0.011665 | 0.011665 | 0.0 | 6.22 Comm | 0.006161 | 0.006161 | 0.006161 | 0.0 | 3.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.02 Modify | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.11 Other | | 0.01753 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1414042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414042 -410.1099 -410.1099 18.405661 13.605665 -5.1134824 46.7248 -410.1099 0 1414100 -410.10991 -410.10991 -2.7140262 -2.3405719 -2.6941481 -3.1073585 -410.10991 0 1414200 -410.10991 -410.10991 0.043912742 0.06737277 0.041625804 0.022739651 -410.10991 0 1414300 -410.10991 -410.10991 -0.00024484911 -0.0012477421 0.00010054587 0.00041264895 -410.10991 0 1414400 -410.10991 -410.10991 9.4365006e-08 1.3875144e-05 3.1873945e-05 -4.5465993e-05 -410.10991 0 1414415 -410.10991 -410.10991 -0.00012834072 -0.00012753577 -0.00012987017 -0.00012761622 -410.10991 0 Loop time of 0.269252 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 = -410.10989646 -410.109910938 -410.109910938 Force two-norm initial, final = 0.0448534 1.90566e-07 Force max component initial, final = 0.0400032 1.11191e-07 Final line search alpha, max atom move = 1 1.11191e-07 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23233 | 0.23233 | 0.23233 | 0.0 | 86.29 Neigh | 0.0021551 | 0.0021551 | 0.0021551 | 0.0 | 0.80 Comm | 0.0081582 | 0.0081582 | 0.0081582 | 0.0 | 3.03 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.12 Other | | 0.02622 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1414415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414415 -410.12171 -410.12171 -56.075272 -12.327167 -49.45752 -106.44113 -410.12171 0 1414500 -410.12185 -410.12185 -1.4822863 -1.1267421 -0.97798126 -2.3421357 -410.12185 0 1414600 -410.12185 -410.12185 0.25272362 0.37611134 0.058141049 0.32391847 -410.12185 0 1414700 -410.12185 -410.12185 -0.0045577987 -0.0055478822 0.0042477329 -0.012373247 -410.12185 0 1414800 -410.12185 -410.12185 -6.4576176e-06 9.2877843e-05 -0.00014185822 2.9607521e-05 -410.12185 0 1414900 -410.12185 -410.12185 -8.7635034e-09 5.405494e-08 7.1112308e-08 -1.5145776e-07 -410.12185 0 1415000 -410.12185 -410.12185 -7.086424e-09 2.019579e-09 -1.9251839e-08 -4.0270126e-09 -410.12185 0 1415039 -410.12185 -410.12185 -6.723359e-09 -8.6019296e-09 -7.0021702e-09 -4.5659771e-09 -410.12185 0 Loop time of 0.478217 on 1 procs for 624 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 = -410.121713358 -410.121850807 -410.121850807 Force two-norm initial, final = 0.114435 1.03409e-11 Force max component initial, final = 0.0911302 7.36429e-12 Final line search alpha, max atom move = 1 7.36429e-12 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41036 | 0.41036 | 0.41036 | 0.0 | 85.81 Neigh | 0.0047131 | 0.0047131 | 0.0047131 | 0.0 | 0.99 Comm | 0.014909 | 0.014909 | 0.014909 | 0.0 | 3.12 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.12 Other | | 0.04755 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 1415039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415039 -410.14436 -410.14436 -115.26599 -5.3618752 -88.793302 -251.6428 -410.14436 0 1415100 -410.14482 -410.14482 0.15187855 3.7154719 -2.8559374 -0.40389891 -410.14482 0 1415200 -410.14482 -410.14482 -0.57680592 -0.58499454 -1.3925024 0.24707916 -410.14482 0 1415300 -410.14482 -410.14482 -0.53788045 -0.26149812 -1.7455528 0.39340953 -410.14482 0 1415400 -410.14482 -410.14482 0.067456438 0.69396412 0.87814073 -1.3697355 -410.14482 0 1415500 -410.14482 -410.14482 -0.0088549426 -0.0073449704 -0.010317797 -0.0089020606 -410.14482 0 1415600 -410.14482 -410.14482 0.0023651408 0.0018368052 0.0020319493 0.0032266679 -410.14482 0 1415700 -410.14482 -410.14482 -0.00012938906 -7.7994138e-05 -2.5855615e-05 -0.00028431741 -410.14482 0 1415800 -410.14482 -410.14482 -6.2737125e-06 -5.9935454e-06 -6.7701807e-06 -6.0574116e-06 -410.14482 0 1415900 -410.14482 -410.14482 -2.4671539e-09 2.4847748e-10 -3.7552652e-09 -3.8946741e-09 -410.14482 0 1415921 -410.14482 -410.14482 -7.3880385e-09 -5.9460723e-09 3.9504222e-09 -2.0168465e-08 -410.14482 0 Loop time of 0.671726 on 1 procs for 882 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 = -410.14436457 -410.144823764 -410.144823764 Force two-norm initial, final = 0.246465 1.92171e-11 Force max component initial, final = 0.215435 1.72665e-11 Final line search alpha, max atom move = 1 1.72665e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57491 | 0.57491 | 0.57491 | 0.0 | 85.59 Neigh | 0.0084412 | 0.0084412 | 0.0084412 | 0.0 | 1.26 Comm | 0.021094 | 0.021094 | 0.021094 | 0.0 | 3.14 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.03 Modify | 0.00081658 | 0.00081658 | 0.00081658 | 0.0 | 0.12 Other | | 0.0663 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 1415921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415921 -410.17684 -410.17684 -149.92173 51.508349 -122.79129 -378.48226 -410.17684 0 1416000 -410.17772 -410.17772 -3.6158577 -12.89525 -1.6568182 3.704495 -410.17772 0 1416100 -410.17773 -410.17773 0.076005519 0.73682373 -0.49208731 -0.016719863 -410.17773 0 1416200 -410.17773 -410.17773 -0.074375758 -0.14026554 -0.12482369 0.041961949 -410.17773 0 1416300 -410.17773 -410.17773 0.018408179 0.16331902 -0.1581705 0.050076013 -410.17773 0 1416400 -410.17773 -410.17773 -4.5105824e-05 0.0010691119 0.00059466717 -0.0017990965 -410.17773 0 1416500 -410.17773 -410.17773 -7.4571545e-08 2.9146881e-08 -2.1195592e-07 -4.0905595e-08 -410.17773 0 1416520 -410.17773 -410.17773 -1.3283514e-07 8.3408591e-08 5.9943339e-08 -5.4185734e-07 -410.17773 0 Loop time of 0.469199 on 1 procs for 599 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.176839449 -410.177730363 -410.177730363 Force two-norm initial, final = 0.365106 7.01875e-10 Force max component initial, final = 0.323993 4.63863e-10 Final line search alpha, max atom move = 1 4.63863e-10 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38796 | 0.38796 | 0.38796 | 0.0 | 82.69 Neigh | 0.020813 | 0.020813 | 0.020813 | 0.0 | 4.44 Comm | 0.015414 | 0.015414 | 0.015414 | 0.0 | 3.29 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.03 Modify | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 0.11 Other | | 0.04436 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 1416520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416520 -410.21753 -410.21753 -167.17176 132.07381 -153.87414 -479.71494 -410.21753 0 1416600 -410.21883 -410.21883 46.151255 55.323644 22.013379 61.116741 -410.21883 0 1416700 -410.21886 -410.21886 0.0093953371 -0.032996197 -0.57793765 0.63911986 -410.21886 0 1416800 -410.21886 -410.21886 0.60387545 0.44141538 0.27591316 1.0942978 -410.21886 0 1416900 -410.21886 -410.21886 0.019947281 0.0099198228 0.083930267 -0.034008247 -410.21886 0 1417000 -410.21886 -410.21886 6.759197e-05 5.7052549e-05 9.7872431e-05 4.785093e-05 -410.21886 0 1417100 -410.21886 -410.21886 4.9534002e-08 5.8854509e-08 3.9747366e-08 5.0000131e-08 -410.21886 0 1417176 -410.21886 -410.21886 -4.2384274e-09 2.0186047e-08 -2.3460606e-08 -9.4407234e-09 -410.21886 0 Loop time of 0.530027 on 1 procs for 656 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 = -410.217525493 -410.218861371 -410.218861371 Force two-norm initial, final = 0.469395 2.81384e-11 Force max component initial, final = 0.410599 2.00785e-11 Final line search alpha, max atom move = 1 2.00785e-11 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42622 | 0.42622 | 0.42622 | 0.0 | 80.42 Neigh | 0.036069 | 0.036069 | 0.036069 | 0.0 | 6.81 Comm | 0.017714 | 0.017714 | 0.017714 | 0.0 | 3.34 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.03 Modify | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.11 Other | | 0.04928 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1417176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417176 -410.26387 -410.26387 -174.49206 205.54946 -182.98577 -546.03988 -410.26387 0 1417200 -410.26542 -410.26542 -8.6483302 -9.1895966 -21.444325 4.6889309 -410.26542 0 1417300 -410.26554 -410.26554 4.7994964 8.0858753 2.7328918 3.5797221 -410.26554 0 1417400 -410.26554 -410.26554 1.5044199 3.1747409 0.85653333 0.48198557 -410.26554 0 1417500 -410.26554 -410.26554 0.38492492 0.44314987 0.51926009 0.19236482 -410.26554 0 1417600 -410.26554 -410.26554 -0.025949207 -0.034289213 -0.016511789 -0.027046619 -410.26554 0 1417700 -410.26554 -410.26554 -0.00029956033 -0.00022758204 -0.00024706557 -0.00042403337 -410.26554 0 1417800 -410.26554 -410.26554 -3.6917407e-06 -4.5878119e-06 -9.135299e-07 -5.5738802e-06 -410.26554 0 1417900 -410.26554 -410.26554 4.246385e-08 5.9382421e-07 -3.5472493e-08 -4.3096016e-07 -410.26554 0 1417984 -410.26554 -410.26554 -1.5306936e-08 -1.9210962e-08 -1.1100223e-08 -1.5609624e-08 -410.26554 0 Loop time of 0.601308 on 1 procs for 808 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 = -410.263867047 -410.265543886 -410.265543886 Force two-norm initial, final = 0.547352 2.45032e-11 Force max component initial, final = 0.4673 1.6435e-11 Final line search alpha, max atom move = 1 1.6435e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5018 | 0.5018 | 0.5018 | 0.0 | 83.45 Neigh | 0.024533 | 0.024533 | 0.024533 | 0.0 | 4.08 Comm | 0.018766 | 0.018766 | 0.018766 | 0.0 | 3.12 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 0.11 Other | | 0.05541 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1417984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417984 -410.31198 -410.31198 -172.31888 254.32136 -207.91765 -563.36035 -410.31198 0 1418000 -410.31352 -410.31352 15.046886 12.716549 5.895459 26.528649 -410.31352 0 1418100 -410.31374 -410.31374 1.0227934 -3.0571666 6.817353 -0.69180615 -410.31374 0 1418200 -410.31374 -410.31374 0.74412385 1.3696636 0.98449636 -0.12178843 -410.31374 0 1418300 -410.31374 -410.31374 0.41308949 1.0786304 0.070658702 0.089979395 -410.31374 0 1418400 -410.31374 -410.31374 -0.27318677 -0.44331485 -0.5894247 0.21317923 -410.31374 0 1418500 -410.31374 -410.31374 -0.021747292 -0.025432876 -0.088289928 0.048480928 -410.31374 0 1418600 -410.31374 -410.31374 -0.036151536 -0.023254186 -0.073736426 -0.011463997 -410.31374 0 1418700 -410.31374 -410.31374 0.00020098954 0.0036202787 0.0063018841 -0.0093191941 -410.31374 0 1418788 -410.31374 -410.31374 1.1533876e-07 7.7073551e-07 5.5756005e-07 -9.8227928e-07 -410.31374 0 Loop time of 0.607865 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 = -410.311977617 -410.313740377 -410.313740377 Force two-norm initial, final = 0.580817 1.17679e-09 Force max component initial, final = 0.482048 8.40618e-10 Final line search alpha, max atom move = 1 8.40618e-10 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51022 | 0.51022 | 0.51022 | 0.0 | 83.94 Neigh | 0.019218 | 0.019218 | 0.019218 | 0.0 | 3.16 Comm | 0.019364 | 0.019364 | 0.019364 | 0.0 | 3.19 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.11 Other | | 0.05825 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1418788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418788 -410.35632 -410.35632 -151.44323 280.64509 -224.0125 -510.96228 -410.35632 0 1418800 -410.35753 -410.35753 -6.894579 2.7220862 -28.837319 5.4314957 -410.35753 0 1418900 -410.35778 -410.35778 1.5810449 2.2222323 2.5432304 -0.022327866 -410.35778 0 1419000 -410.35778 -410.35778 1.012957 1.5783472 -0.40988998 1.8704136 -410.35778 0 1419100 -410.35778 -410.35778 0.9841636 1.5979207 -0.56524907 1.9198191 -410.35778 0 1419200 -410.35778 -410.35778 0.84948102 -0.33902653 0.93417716 1.9532924 -410.35778 0 1419300 -410.35778 -410.35778 -0.39315431 -0.26354618 -1.0410624 0.12514566 -410.35778 0 1419400 -410.35778 -410.35778 0.014781278 -0.04238149 0.17037971 -0.083654389 -410.35778 0 1419500 -410.35778 -410.35778 -0.024444275 -0.17897916 0.20937977 -0.10373344 -410.35778 0 1419600 -410.35778 -410.35778 -7.4313474e-06 -0.00012943076 -0.00015211367 0.00025925038 -410.35778 0 1419700 -410.35778 -410.35778 2.5294655e-07 -1.2532062e-05 9.0371591e-06 4.2537426e-06 -410.35778 0 1419792 -410.35778 -410.35778 -1.5221611e-08 -6.3525571e-09 5.1370206e-09 -4.4449295e-08 -410.35778 0 Loop time of 0.739057 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 = -410.356324781 -410.357781695 -410.357781695 Force two-norm initial, final = 0.553404 9.47063e-11 Force max component initial, final = 0.437144 3.80331e-11 Final line search alpha, max atom move = 1 3.80331e-11 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62928 | 0.62928 | 0.62928 | 0.0 | 85.15 Neigh | 0.014861 | 0.014861 | 0.014861 | 0.0 | 2.01 Comm | 0.023013 | 0.023013 | 0.023013 | 0.0 | 3.11 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00087047 | 0.00087047 | 0.00087047 | 0.0 | 0.12 Other | | 0.07085 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 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 : 1419792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419792 -410.38988 -410.38988 -102.67522 289.31493 -225.92727 -371.41331 -410.38988 0 1419800 -410.39045 -410.39045 5.8955616 -33.586981 67.253431 -15.979765 -410.39045 0 1419900 -410.39068 -410.39068 4.4825855 14.440067 -2.2737574 1.2814465 -410.39068 0 1420000 -410.39069 -410.39069 -0.15702586 -0.43297784 -0.17734639 0.13924665 -410.39069 0 1420100 -410.39069 -410.39069 -0.22495596 0.09111443 -0.4247271 -0.3412552 -410.39069 0 1420200 -410.39069 -410.39069 -0.0090776762 0.023952046 -0.020122573 -0.031062502 -410.39069 0 1420300 -410.39069 -410.39069 -0.00010510812 0.00034192573 -0.00015230474 -0.00050494535 -410.39069 0 1420400 -410.39069 -410.39069 -5.894187e-06 -3.5569868e-05 3.9558704e-05 -2.1671397e-05 -410.39069 0 1420500 -410.39069 -410.39069 -3.115561e-07 7.3588645e-08 -4.0322955e-07 -6.0502739e-07 -410.39069 0 1420600 -410.39069 -410.39069 -1.6748251e-08 -2.7758638e-08 -1.8234317e-08 -4.2517992e-09 -410.39069 0 1420601 -410.39069 -410.39069 2.0508747e-08 7.7210834e-09 2.5720292e-08 2.8084866e-08 -410.39069 0 Loop time of 0.641837 on 1 procs for 809 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 = -410.389882156 -410.390688728 -410.390688728 Force two-norm initial, final = 0.458936 4.11094e-11 Force max component initial, final = 0.317712 2.40269e-11 Final line search alpha, max atom move = 1 2.40269e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53618 | 0.53618 | 0.53618 | 0.0 | 83.54 Neigh | 0.022338 | 0.022338 | 0.022338 | 0.0 | 3.48 Comm | 0.020561 | 0.020561 | 0.020561 | 0.0 | 3.20 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.03 Modify | 0.0007515 | 0.0007515 | 0.0007515 | 0.0 | 0.12 Other | | 0.06184 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1420601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420601 -410.4051 -410.4051 -24.59008 278.60745 -208.18079 -144.1969 -410.4051 0 1420700 -410.40528 -410.40528 -0.78266864 6.9544091 -2.574757 -6.727658 -410.40528 0 1420800 -410.40529 -410.40529 4.7566079 3.8510385 3.4704573 6.948328 -410.40529 0 1420900 -410.40529 -410.40529 -0.77045034 -2.3783924 1.1022608 -1.0352194 -410.40529 0 1421000 -410.40529 -410.40529 0.088696716 0.54450109 -0.20630119 -0.072109754 -410.40529 0 1421100 -410.40529 -410.40529 0.061859507 0.041202735 0.07380487 0.070570915 -410.40529 0 1421200 -410.40529 -410.40529 0.039906284 0.023969527 0.065176251 0.030573075 -410.40529 0 1421300 -410.40529 -410.40529 0.046417663 0.064135201 0.043768488 0.031349301 -410.40529 0 1421387 -410.40529 -410.40529 0.00057800862 0.00061206596 0.0005426339 0.000579326 -410.40529 0 Loop time of 0.60685 on 1 procs for 786 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 = -410.405100068 -410.405287884 -410.405287884 Force two-norm initial, final = 0.325276 8.60952e-07 Force max component initial, final = 0.238302 5.23379e-07 Final line search alpha, max atom move = 1 5.23379e-07 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51432 | 0.51432 | 0.51432 | 0.0 | 84.75 Neigh | 0.013367 | 0.013367 | 0.013367 | 0.0 | 2.20 Comm | 0.019022 | 0.019022 | 0.019022 | 0.0 | 3.13 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00074148 | 0.00074148 | 0.00074148 | 0.0 | 0.12 Other | | 0.05928 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1421387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421387 -410.39596 -410.39596 73.174715 244.01441 -171.64468 147.15441 -410.39596 0 1421400 -410.39611 -410.39611 41.779551 17.524137 28.901568 78.91295 -410.39611 0 1421500 -410.39614 -410.39614 -3.4909878 -1.4095303 -4.6632792 -4.4001539 -410.39614 0 1421600 -410.39614 -410.39614 -0.20161523 -0.64805231 0.18046517 -0.13725855 -410.39614 0 1421700 -410.39614 -410.39614 -0.097152065 0.0097413483 0.025705424 -0.32690297 -410.39614 0 1421800 -410.39614 -410.39614 -0.0030478043 0.02866199 -0.028370439 -0.0094349639 -410.39614 0 1421900 -410.39614 -410.39614 0.00021409442 0.00050125844 0.00060394804 -0.00046292324 -410.39614 0 1422000 -410.39614 -410.39614 -3.593971e-06 -3.6032216e-06 -3.6686328e-06 -3.5100586e-06 -410.39614 0 1422100 -410.39614 -410.39614 -7.3962384e-08 -3.3721127e-08 -1.0368317e-07 -8.4482853e-08 -410.39614 0 1422132 -410.39614 -410.39614 -1.6121946e-09 3.2060691e-09 6.9160864e-10 -8.7342615e-09 -410.39614 0 Loop time of 0.566617 on 1 procs for 745 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 = -410.395961853 -410.396140162 -410.396140162 Force two-norm initial, final = 0.288713 1.46192e-11 Force max component initial, final = 0.208709 7.47048e-12 Final line search alpha, max atom move = 1 7.47048e-12 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48762 | 0.48762 | 0.48762 | 0.0 | 86.06 Neigh | 0.0050528 | 0.0050528 | 0.0050528 | 0.0 | 0.89 Comm | 0.017377 | 0.017377 | 0.017377 | 0.0 | 3.07 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.03 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.11 Other | | 0.05579 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1422132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422132 -410.36032 -410.36032 173.46855 184.40273 -123.45042 459.45335 -410.36032 0 1422200 -410.36143 -410.36143 1.6287632 8.6672573 -2.995942 -0.78502572 -410.36143 0 1422300 -410.36144 -410.36144 1.1573389 0.9318769 -0.29851806 2.838658 -410.36144 0 1422400 -410.36144 -410.36144 1.0527744 2.2384645 0.059413673 0.86044497 -410.36144 0 1422500 -410.36144 -410.36144 -0.10721954 -0.098760317 -0.092027295 -0.13087099 -410.36144 0 1422600 -410.36144 -410.36144 -0.00039108869 -0.0007596951 -0.00020916829 -0.00020440269 -410.36144 0 1422700 -410.36144 -410.36144 -2.5054808e-05 -1.8779477e-06 -1.7913556e-05 -5.5372921e-05 -410.36144 0 1422800 -410.36144 -410.36144 -1.7657603e-05 -1.9128943e-05 -1.894769e-05 -1.4896176e-05 -410.36144 0 1422900 -410.36144 -410.36144 1.4133737e-08 4.5162026e-08 6.5719066e-08 -6.847988e-08 -410.36144 0 1422996 -410.36144 -410.36144 4.6171123e-09 3.6344742e-09 4.3012914e-09 5.9155714e-09 -410.36144 0 Loop time of 0.674232 on 1 procs for 864 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 = -410.360322387 -410.361443342 -410.361443342 Force two-norm initial, final = 0.45689 8.76188e-12 Force max component initial, final = 0.392999 5.05954e-12 Final line search alpha, max atom move = 1 5.05954e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56966 | 0.56966 | 0.56966 | 0.0 | 84.49 Neigh | 0.017061 | 0.017061 | 0.017061 | 0.0 | 2.53 Comm | 0.021362 | 0.021362 | 0.021362 | 0.0 | 3.17 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.11 Other | | 0.06524 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1422996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422996 -410.30084 -410.30084 258.46997 105.68537 -73.50135 743.2259 -410.30084 0 1423000 -410.30207 -410.30207 -522.16777 -1160.703 -747.50395 341.70365 -410.30207 0 1423100 -410.30358 -410.30358 7.3240748 5.1072174 -4.9509284 21.815936 -410.30358 0 1423200 -410.3036 -410.3036 5.8285309 9.3237263 9.8514432 -1.6895768 -410.3036 0 1423300 -410.30362 -410.30362 4.8815202 7.6634242 5.3707234 1.6104131 -410.30362 0 1423400 -410.30362 -410.30362 -0.43387928 -0.96003321 -0.50444104 0.1628364 -410.30362 0 1423500 -410.30362 -410.30362 -0.38141364 -0.67535716 -0.29471131 -0.17417244 -410.30362 0 1423600 -410.30362 -410.30362 -0.12485098 -0.41760827 -0.095244669 0.13829998 -410.30362 0 1423700 -410.30362 -410.30362 -0.0065649984 -0.045264783 0.21592653 -0.19035674 -410.30362 0 1423800 -410.30362 -410.30362 -0.00079249213 -0.00057437689 -0.00083989849 -0.00096320101 -410.30362 0 1423900 -410.30362 -410.30362 -8.7106508e-06 -1.3319841e-05 -4.035693e-06 -8.7764181e-06 -410.30362 0 1423922 -410.30362 -410.30362 -1.5983807e-08 -6.141296e-08 -8.3128629e-08 9.6590167e-08 -410.30362 0 Loop time of 0.783877 on 1 procs for 926 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.300843442 -410.303620736 -410.303620736 Force two-norm initial, final = 0.681063 1.43365e-10 Force max component initial, final = 0.635812 8.26189e-11 Final line search alpha, max atom move = 1 8.26189e-11 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64573 | 0.64573 | 0.64573 | 0.0 | 82.38 Neigh | 0.035794 | 0.035794 | 0.035794 | 0.0 | 4.57 Comm | 0.025573 | 0.025573 | 0.025573 | 0.0 | 3.26 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00090432 | 0.00090432 | 0.00090432 | 0.0 | 0.12 Other | | 0.07571 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 1423922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423922 -410.22373 -410.22373 314.78073 17.350939 -31.772796 958.76404 -410.22373 0 1424000 -410.22819 -410.22819 -3.6282395 -1.4958708 4.6538514 -14.042699 -410.22819 0 1424100 -410.22821 -410.22821 -1.2200226 -0.80194611 2.4465826 -5.3047042 -410.22821 0 1424200 -410.22821 -410.22821 3.4935392 4.195991 4.5339835 1.750643 -410.22821 0 1424300 -410.22821 -410.22821 0.83775323 2.0212954 -0.013004828 0.50496915 -410.22821 0 1424400 -410.22821 -410.22821 0.29243982 -0.0012084868 0.59148045 0.28704751 -410.22821 0 1424500 -410.22821 -410.22821 0.034974755 0.097797185 0.041176241 -0.03404916 -410.22821 0 1424600 -410.22821 -410.22821 0.014782107 0.019480932 0.025955616 -0.0010902262 -410.22821 0 1424700 -410.22821 -410.22821 9.1634949e-05 -7.6811449e-06 0.00014306217 0.00013952382 -410.22821 0 1424800 -410.22821 -410.22821 -6.7740515e-08 -8.211211e-08 -5.2404863e-08 -6.8704572e-08 -410.22821 0 1424834 -410.22821 -410.22821 1.7633532e-08 8.3162917e-09 4.7790433e-08 -3.2061299e-09 -410.22821 0 Loop time of 0.744788 on 1 procs for 912 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 = -410.223731111 -410.228211849 -410.228211849 Force two-norm initial, final = 0.868008 4.31073e-11 Force max component initial, final = 0.820363 4.09027e-11 Final line search alpha, max atom move = 1 4.09027e-11 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61612 | 0.61612 | 0.61612 | 0.0 | 82.72 Neigh | 0.032053 | 0.032053 | 0.032053 | 0.0 | 4.30 Comm | 0.024173 | 0.024173 | 0.024173 | 0.0 | 3.25 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00086093 | 0.00086093 | 0.00086093 | 0.0 | 0.12 Other | | 0.07141 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 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 : 1424834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424834 -410.13628 -410.13628 337.95776 -71.191315 -5.9908377 1091.0554 -410.13628 0 1424900 -410.14182 -410.14182 23.672309 64.86218 19.078176 -12.92343 -410.14182 0 1425000 -410.14192 -410.14192 3.0714828 -1.1628551 5.7788526 4.5984509 -410.14192 0 1425100 -410.14192 -410.14192 1.0835271 2.1454606 0.90498835 0.20013231 -410.14192 0 1425200 -410.14192 -410.14192 -0.044931083 0.11758934 -0.028750731 -0.22363186 -410.14192 0 1425300 -410.14192 -410.14192 -0.086881162 -0.12172331 -0.079654384 -0.059265795 -410.14192 0 1425400 -410.14192 -410.14192 0.045321423 0.032488883 0.033197429 0.070277955 -410.14192 0 Loop time of 0.507655 on 1 procs for 566 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 = -410.136276219 -410.141922858 -410.141922858 Force two-norm initial, final = 0.989257 7.41153e-05 Force max component initial, final = 0.933781 6.01356e-05 Final line search alpha, max atom move = 1 6.01356e-05 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40264 | 0.40264 | 0.40264 | 0.0 | 79.31 Neigh | 0.039379 | 0.039379 | 0.039379 | 0.0 | 7.76 Comm | 0.017238 | 0.017238 | 0.017238 | 0.0 | 3.40 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.11 Other | | 0.04777 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 91 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1425400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425400 -410.04503 -410.04503 336.66089 -146.49771 3.3519093 1153.1285 -410.04503 0 1425500 -410.05113 -410.05113 9.5364803 -16.44897 -15.680118 60.738529 -410.05113 0 1425600 -410.05114 -410.05114 1.8108125 3.4066358 1.3008304 0.72497134 -410.05114 0 1425700 -410.05114 -410.05114 0.54012852 -0.30961999 1.5852597 0.34474585 -410.05114 0 1425800 -410.05114 -410.05114 0.044100876 0.057615467 0.010049714 0.064637446 -410.05114 0 1425900 -410.05114 -410.05114 1.5197828e-05 -9.2320283e-05 0.00028766486 -0.00014975109 -410.05114 0 1426000 -410.05114 -410.05114 7.8889748e-08 -3.3752273e-07 1.464688e-07 4.2772317e-07 -410.05114 0 1426100 -410.05114 -410.05114 8.6111426e-09 1.0772377e-08 3.7670418e-09 1.1294009e-08 -410.05114 0 1426126 -410.05114 -410.05114 4.3250618e-08 4.1954541e-08 2.5867794e-08 6.1929518e-08 -410.05114 0 Loop time of 0.581784 on 1 procs for 726 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.045029428 -410.051135477 -410.051135477 Force two-norm initial, final = 1.05011 6.78485e-11 Force max component initial, final = 0.987163 5.30053e-11 Final line search alpha, max atom move = 1 5.30053e-11 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47694 | 0.47694 | 0.47694 | 0.0 | 81.98 Neigh | 0.030865 | 0.030865 | 0.030865 | 0.0 | 5.31 Comm | 0.019048 | 0.019048 | 0.019048 | 0.0 | 3.27 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.02 Modify | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.11 Other | | 0.05415 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 1426126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426126 -409.95543 -409.95543 327.166 -188.77849 6.5220526 1163.7544 -409.95543 0 1426200 -409.9613 -409.9613 -40.352905 -7.0371529 -69.638502 -44.383061 -409.9613 0 1426300 -409.96141 -409.96141 -0.0077724764 -0.0098012257 -0.54398686 0.53047065 -409.96141 0 1426400 -409.96141 -409.96141 0.2433271 0.3823896 0.1358973 0.21169439 -409.96141 0 1426500 -409.96141 -409.96141 2.8262203e-05 0.0031944897 0.00063776364 -0.0037474667 -409.96141 0 1426600 -409.96141 -409.96141 -2.5884039e-07 -3.2598155e-07 -1.7119084e-07 -2.7934878e-07 -409.96141 0 1426646 -409.96141 -409.96141 -4.3669088e-11 -3.1972685e-09 8.0308555e-09 -4.9645942e-09 -409.96141 0 Loop time of 0.431926 on 1 procs for 520 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.955433861 -409.961414423 -409.961414423 Force two-norm initial, final = 1.06234 1.57714e-11 Force max component initial, final = 0.996526 6.87847e-12 Final line search alpha, max atom move = 1 6.87847e-12 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35302 | 0.35302 | 0.35302 | 0.0 | 81.73 Neigh | 0.023213 | 0.023213 | 0.023213 | 0.0 | 5.37 Comm | 0.014107 | 0.014107 | 0.014107 | 0.0 | 3.27 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.02 Modify | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.11 Other | | 0.04104 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 1426646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426646 -409.87208 -409.87208 319.15225 -186.59637 14.250064 1129.8031 -409.87208 0 1426700 -409.87738 -409.87738 -22.403808 -76.359256 -16.298769 25.4466 -409.87738 0 1426800 -409.87751 -409.87751 -2.9164764 -3.0046963 -0.75785024 -4.9868827 -409.87751 0 1426900 -409.87751 -409.87751 0.41439841 0.5958457 -0.097987069 0.7453366 -409.87751 0 1427000 -409.87751 -409.87751 -2.5584899e-05 0.00021180103 -0.00020649285 -8.2062875e-05 -409.87751 0 1427061 -409.87751 -409.87751 -2.7891517e-05 -0.0033187889 0.0033073182 -7.2203911e-05 -409.87751 0 Loop time of 0.351216 on 1 procs for 415 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.872082139 -409.877507201 -409.877507201 Force two-norm initial, final = 1.02927 4.0404e-06 Force max component initial, final = 0.967716 2.84403e-06 Final line search alpha, max atom move = 1 2.84403e-06 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28459 | 0.28459 | 0.28459 | 0.0 | 81.03 Neigh | 0.020914 | 0.020914 | 0.020914 | 0.0 | 5.95 Comm | 0.012004 | 0.012004 | 0.012004 | 0.0 | 3.42 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.03 Modify | 0.00037169 | 0.00037169 | 0.00037169 | 0.0 | 0.11 Other | | 0.03324 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 1427061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427061 -409.7986 -409.7986 306.02978 -154.40334 23.438882 1049.0538 -409.7986 0 1427100 -409.80296 -409.80296 7.9780061 -9.363706 27.32448 5.9732444 -409.80296 0 1427200 -409.80313 -409.80313 2.4271464 -4.4188689 3.5649952 8.135313 -409.80313 0 1427300 -409.80314 -409.80314 0.098934338 -0.1243359 -0.068740141 0.48987906 -409.80314 0 1427400 -409.80314 -409.80314 -0.0017944256 0.012728523 -0.0024242878 -0.015687512 -409.80314 0 1427500 -409.80314 -409.80314 5.4810081e-06 4.8102005e-06 2.4309207e-05 -1.2676383e-05 -409.80314 0 1427600 -409.80314 -409.80314 2.8992228e-08 -7.7629425e-08 1.4061215e-07 2.3993953e-08 -409.80314 0 1427612 -409.80314 -409.80314 6.2667285e-08 3.1943543e-08 6.2076415e-08 9.3981895e-08 -409.80314 0 Loop time of 0.527454 on 1 procs for 551 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.798600138 -409.803138515 -409.803138515 Force two-norm initial, final = 0.951388 1.03093e-10 Force max component initial, final = 0.898802 8.05101e-11 Final line search alpha, max atom move = 1 8.05101e-11 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38901 | 0.38901 | 0.38901 | 0.0 | 73.75 Neigh | 0.053313 | 0.053313 | 0.053313 | 0.0 | 10.11 Comm | 0.018826 | 0.018826 | 0.018826 | 0.0 | 3.57 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.10 Other | | 0.06563 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 Neighbor list builds = 92 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1427612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427612 -409.73701 -409.73701 275.42559 -117.68122 23.089313 920.86866 -409.73701 0 1427700 -409.74042 -409.74042 -16.088649 1.5101165 -37.897613 -11.878449 -409.74042 0 1427800 -409.74044 -409.74044 -2.1082153 0.025461424 -2.9013189 -3.4487884 -409.74044 0 1427900 -409.74044 -409.74044 -2.3178517 -2.0555723 -2.4193064 -2.4786764 -409.74044 0 1428000 -409.74044 -409.74044 0.0022364908 -0.010687318 0.079710929 -0.062314139 -409.74044 0 1428100 -409.74044 -409.74044 0.00015369755 0.0035155849 -0.0098458126 0.0067913204 -409.74044 0 1428200 -409.74044 -409.74044 0.00017259197 -0.000605291 0.00061904458 0.00050402232 -409.74044 0 1428300 -409.74044 -409.74044 1.3173051e-06 8.9261611e-06 2.1427402e-05 -2.6401648e-05 -409.74044 0 1428400 -409.74044 -409.74044 5.1141844e-10 -4.489923e-09 2.6576222e-09 3.3665561e-09 -409.74044 0 1428408 -409.74044 -409.74044 -3.5039125e-08 -4.244936e-08 -3.967445e-08 -2.2993567e-08 -409.74044 0 Loop time of 0.689624 on 1 procs for 796 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.737009881 -409.740443092 -409.740443092 Force two-norm initial, final = 0.831976 5.64686e-11 Force max component initial, final = 0.789194 3.63931e-11 Final line search alpha, max atom move = 1 3.63931e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56437 | 0.56437 | 0.56437 | 0.0 | 81.84 Neigh | 0.033219 | 0.033219 | 0.033219 | 0.0 | 4.82 Comm | 0.022794 | 0.022794 | 0.022794 | 0.0 | 3.31 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 0.11 Other | | 0.06832 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 1428408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428408 -409.68748 -409.68748 226.68293 -89.715836 10.796608 758.968 -409.68748 0 1428500 -409.68979 -409.68979 -3.8303308 -5.9875101 -2.9923765 -2.5111059 -409.68979 0 1428600 -409.68979 -409.68979 -2.1468209 -1.4902247 -2.3781906 -2.5720474 -409.68979 0 1428700 -409.68979 -409.68979 -0.06631568 -0.34140978 2.1938118 -2.0513491 -409.68979 0 1428800 -409.68979 -409.68979 -0.63922626 -0.17507879 -0.38044487 -1.3621551 -409.68979 0 1428900 -409.68979 -409.68979 0.0029469583 0.0039342565 0.0026072351 0.0022993833 -409.68979 0 1429000 -409.68979 -409.68979 -3.999027e-06 2.186323e-05 -1.6815797e-05 -1.7044515e-05 -409.68979 0 1429100 -409.68979 -409.68979 -9.0579843e-07 -9.82151e-07 -9.2593909e-07 -8.0930521e-07 -409.68979 0 1429200 -409.68979 -409.68979 6.099098e-08 7.0677581e-08 5.2457107e-08 5.9838252e-08 -409.68979 0 1429220 -409.68979 -409.68979 -6.7085851e-09 -4.2109457e-08 -1.3915945e-09 2.3375296e-08 -409.68979 0 Loop time of 0.683823 on 1 procs for 812 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.687482498 -409.689793974 -409.689793974 Force two-norm initial, final = 0.684258 4.37812e-11 Force max component initial, final = 0.650608 3.61081e-11 Final line search alpha, max atom move = 1 3.61081e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56249 | 0.56249 | 0.56249 | 0.0 | 82.26 Neigh | 0.030622 | 0.030622 | 0.030622 | 0.0 | 4.48 Comm | 0.022439 | 0.022439 | 0.022439 | 0.0 | 3.28 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.03 Modify | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.11 Other | | 0.06732 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 1429220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429220 -409.64936 -409.64936 173.67954 -60.866373 -2.8139741 584.71898 -409.64936 0 1429300 -409.65072 -409.65072 -2.9693425 -4.3800562 -10.558806 6.030835 -409.65072 0 1429400 -409.65073 -409.65073 2.1466435 1.5913615 1.3725406 3.4760284 -409.65073 0 1429500 -409.65073 -409.65073 0.18462592 0.8867307 -0.21480432 -0.11804862 -409.65073 0 1429600 -409.65073 -409.65073 -0.0026108989 -0.013231975 -0.015606221 0.0210055 -409.65073 0 1429700 -409.65073 -409.65073 0.0090764147 0.029962789 -0.0096333443 0.0068997995 -409.65073 0 1429800 -409.65073 -409.65073 0.00046263042 0.00028211218 0.0007357037 0.00037007538 -409.65073 0 1429823 -409.65073 -409.65073 -2.8172256e-06 -8.3254329e-06 -7.4291034e-07 6.1666647e-07 -409.65073 0 Loop time of 0.532263 on 1 procs for 603 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.649361054 -409.650728127 -409.650728127 Force two-norm initial, final = 0.52606 2.31453e-08 Force max component initial, final = 0.501342 7.13983e-09 Final line search alpha, max atom move = 1 7.13983e-09 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43899 | 0.43899 | 0.43899 | 0.0 | 82.48 Neigh | 0.021333 | 0.021333 | 0.021333 | 0.0 | 4.01 Comm | 0.017267 | 0.017267 | 0.017267 | 0.0 | 3.24 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.12 Other | | 0.05393 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 1429823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429823 -409.62254 -409.62254 123.60901 -28.822025 -8.7102389 408.35929 -409.62254 0 1429900 -409.62321 -409.62321 -4.675291 -4.7706671 -5.3595559 -3.89565 -409.62321 0 1430000 -409.62321 -409.62321 0.11203328 0.51203808 -1.0753725 0.89943427 -409.62321 0 1430100 -409.62321 -409.62321 0.0017318226 0.014638397 0.046606464 -0.056049393 -409.62321 0 1430200 -409.62321 -409.62321 0.061312012 0.051892955 0.15544427 -0.023401188 -409.62321 0 1430300 -409.62321 -409.62321 1.4482474e-05 0.00020343621 -0.00018315633 2.3167542e-05 -409.62321 0 1430400 -409.62321 -409.62321 4.4931942e-08 -1.1147122e-06 -5.4423792e-08 1.3039318e-06 -409.62321 0 1430447 -409.62321 -409.62321 1.6514556e-09 -1.7085605e-09 2.8826872e-09 3.7802402e-09 -409.62321 0 Loop time of 0.635529 on 1 procs for 624 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.622542273 -409.623209179 -409.623209179 Force two-norm initial, final = 0.366295 1.06283e-11 Force max component initial, final = 0.350187 3.2416e-12 Final line search alpha, max atom move = 1 3.2416e-12 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53417 | 0.53417 | 0.53417 | 0.0 | 84.05 Neigh | 0.016287 | 0.016287 | 0.016287 | 0.0 | 2.56 Comm | 0.024429 | 0.024429 | 0.024429 | 0.0 | 3.84 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.10 Other | | 0.0599 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 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 : 1430447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430447 -409.60781 -409.60781 72.723961 -4.1598239 -8.6148207 230.94653 -409.60781 0 1430500 -409.60802 -409.60802 -2.7998915 1.3844265 -6.6807175 -3.1033835 -409.60802 0 1430600 -409.60802 -409.60802 0.77913283 1.0807245 0.34164428 0.91502965 -409.60802 0 1430700 -409.60802 -409.60802 0.49066845 -0.11180494 1.2575445 0.32626583 -409.60802 0 1430800 -409.60802 -409.60802 0.11214314 1.1481448 -2.4503841 1.6386688 -409.60802 0 1430900 -409.60802 -409.60802 0.041129227 0.065723815 0.15133304 -0.093669175 -409.60802 0 1431000 -409.60802 -409.60802 0.053804829 0.098774725 -0.021324975 0.083964737 -409.60802 0 1431100 -409.60802 -409.60802 0.0018239843 -0.00032570451 0.0013761104 0.0044215471 -409.60802 0 1431200 -409.60802 -409.60802 1.1351194e-05 -2.9396874e-05 -2.9076799e-05 9.2527254e-05 -409.60802 0 1431300 -409.60802 -409.60802 5.7099071e-09 4.4650049e-09 5.2543689e-09 7.4103474e-09 -409.60802 0 1431305 -409.60802 -409.60802 -3.1671065e-08 -6.8033287e-08 -2.9544115e-08 2.5642073e-09 -409.60802 0 Loop time of 0.713503 on 1 procs for 858 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.607810697 -409.608024538 -409.608024538 Force two-norm initial, final = 0.206622 6.50349e-11 Force max component initial, final = 0.198071 5.83527e-11 Final line search alpha, max atom move = 1 5.83527e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6053 | 0.6053 | 0.6053 | 0.0 | 84.83 Neigh | 0.011122 | 0.011122 | 0.011122 | 0.0 | 1.56 Comm | 0.02235 | 0.02235 | 0.02235 | 0.0 | 3.13 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.03 Modify | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 0.13 Other | | 0.07363 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1431305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431305 -409.60608 -409.60608 20.892043 14.763283 -6.6669048 54.579752 -409.60608 0 1431400 -409.6061 -409.6061 0.88964128 1.0180311 1.6892658 -0.038373086 -409.6061 0 1431500 -409.6061 -409.6061 -0.40011332 -0.34662536 -0.55645025 -0.29726435 -409.6061 0 1431600 -409.6061 -409.6061 -0.0027649898 0.01026481 0.041714821 -0.0602746 -409.6061 0 1431627 -409.6061 -409.6061 -0.084687534 -0.082119817 -0.11823539 -0.053707399 -409.6061 0 Loop time of 0.268253 on 1 procs for 322 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.606081676 -409.606099604 -409.606099604 Force two-norm initial, final = 0.0515005 0.000141387 Force max component initial, final = 0.0468133 0.000101414 Final line search alpha, max atom move = 1 0.000101414 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22885 | 0.22885 | 0.22885 | 0.0 | 85.31 Neigh | 0.0026789 | 0.0026789 | 0.0026789 | 0.0 | 1.00 Comm | 0.0084448 | 0.0084448 | 0.0084448 | 0.0 | 3.15 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.02 Modify | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.12 Other | | 0.02792 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1431627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431627 -409.61734 -409.61734 -31.325215 29.192374 -4.1615105 -119.00651 -409.61734 0 1431700 -409.61742 -409.61742 -1.0746428 0.20534861 -0.022649554 -3.4066275 -409.61742 0 1431800 -409.61743 -409.61743 -0.05957192 -0.22254057 -0.79465476 0.83847957 -409.61743 0 1431900 -409.61743 -409.61743 -0.072280796 -0.034166071 0.026706226 -0.20938254 -409.61743 0 1432000 -409.61743 -409.61743 -0.0019622776 -0.055891589 0.051560549 -0.0015557929 -409.61743 0 1432100 -409.61743 -409.61743 -0.00050722451 -0.00071047272 -0.00080301241 -8.1883941e-06 -409.61743 0 1432200 -409.61743 -409.61743 -4.9355318e-07 -3.9562259e-07 7.1696669e-08 -1.1567336e-06 -409.61743 0 1432300 -409.61743 -409.61743 1.4854582e-08 1.4893896e-08 -1.0459234e-07 1.3426219e-07 -409.61743 0 1432348 -409.61743 -409.61743 3.1947034e-10 -1.6553798e-09 -7.6687605e-10 3.3806669e-09 -409.61743 0 Loop time of 0.631358 on 1 procs for 721 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.617343305 -409.617425196 -409.617425196 Force two-norm initial, final = 0.11178 5.70603e-12 Force max component initial, final = 0.102074 2.89971e-12 Final line search alpha, max atom move = 1 2.89971e-12 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53694 | 0.53694 | 0.53694 | 0.0 | 85.04 Neigh | 0.0078962 | 0.0078962 | 0.0078962 | 0.0 | 1.25 Comm | 0.018178 | 0.018178 | 0.018178 | 0.0 | 2.88 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 0.11 Other | | 0.06755 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 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 : 1432348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432348 -409.64048 -409.64048 -83.716288 41.082636 -1.1477089 -291.08379 -409.64048 0 1432400 -409.64087 -409.64087 -2.5266768 -5.1030927 -0.76987011 -1.7070676 -409.64087 0 1432500 -409.64088 -409.64088 0.1953728 0.2895074 -0.37220332 0.66881433 -409.64088 0 1432600 -409.64088 -409.64088 0.29350258 0.13699379 -0.12551246 0.86902639 -409.64088 0 1432700 -409.64088 -409.64088 0.051779408 0.15845225 0.34574589 -0.34885992 -409.64088 0 1432800 -409.64088 -409.64088 0.0079724494 0.0095542458 0.0074842732 0.006878829 -409.64088 0 1432900 -409.64088 -409.64088 0.00019404731 0.00020949786 0.00016471381 0.00020793027 -409.64088 0 1432905 -409.64088 -409.64088 -3.4125929e-05 5.6246334e-05 -9.977676e-05 -5.8847362e-05 -409.64088 0 Loop time of 0.491426 on 1 procs for 557 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.640484204 -409.640881755 -409.640881755 Force two-norm initial, final = 0.264869 1.61594e-07 Force max component initial, final = 0.249661 8.5571e-08 Final line search alpha, max atom move = 1 8.5571e-08 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40753 | 0.40753 | 0.40753 | 0.0 | 82.93 Neigh | 0.021127 | 0.021127 | 0.021127 | 0.0 | 4.30 Comm | 0.015398 | 0.015398 | 0.015398 | 0.0 | 3.13 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.03 Modify | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.11 Other | | 0.04672 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 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 : 1432905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432905 -409.67436 -409.67436 -136.24323 58.828319 -1.7487507 -465.80927 -409.67436 0 1433000 -409.67532 -409.67532 3.4119928 -4.8973123 7.617267 7.5160237 -409.67532 0 1433100 -409.67533 -409.67533 -0.9589231 -0.010264197 0.21920773 -3.0857128 -409.67533 0 1433200 -409.67533 -409.67533 -0.83644117 -0.84494127 -2.2088896 0.54450736 -409.67533 0 1433300 -409.67533 -409.67533 -0.00032285871 -0.0026345897 0.00014050977 0.0015255038 -409.67533 0 1433400 -409.67533 -409.67533 1.2481349e-05 -3.649828e-05 6.8539132e-05 5.4031954e-06 -409.67533 0 1433500 -409.67533 -409.67533 3.3459056e-07 1.0795735e-06 -1.0492547e-06 9.734529e-07 -409.67533 0 1433520 -409.67533 -409.67533 1.4224222e-07 1.381322e-07 1.5300452e-07 1.3558995e-07 -409.67533 0 Loop time of 0.482634 on 1 procs for 615 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.67436255 -409.675327873 -409.675327873 Force two-norm initial, final = 0.421195 2.22318e-10 Force max component initial, final = 0.399489 1.31203e-10 Final line search alpha, max atom move = 1 1.31203e-10 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39672 | 0.39672 | 0.39672 | 0.0 | 82.20 Neigh | 0.02207 | 0.02207 | 0.02207 | 0.0 | 4.57 Comm | 0.015935 | 0.015935 | 0.015935 | 0.0 | 3.30 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.12 Other | | 0.04723 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 1433520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433520 -409.71888 -409.71888 -194.0354 76.195315 -10.398786 -647.90273 -409.71888 0 1433600 -409.72069 -409.72069 -20.356544 14.698805 -41.11031 -34.658127 -409.72069 0 1433700 -409.7207 -409.7207 0.72907491 -2.3880241 -0.43186561 5.0071145 -409.7207 0 1433800 -409.7207 -409.7207 -0.82555851 -1.5474032 -0.2022268 -0.72704558 -409.7207 0 1433900 -409.7207 -409.7207 0.019827479 -0.085480337 0.11545894 0.029503834 -409.7207 0 1434000 -409.7207 -409.7207 0.0080444882 -0.04533107 0.14263166 -0.073167125 -409.7207 0 1434080 -409.7207 -409.7207 0.0015676101 0.012878547 -0.012228128 0.0040524107 -409.7207 0 Loop time of 0.645024 on 1 procs for 560 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.718883338 -409.720700624 -409.720700624 Force two-norm initial, final = 0.583464 2.3735e-05 Force max component initial, final = 0.555584 1.10406e-05 Final line search alpha, max atom move = 1 1.10406e-05 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53853 | 0.53853 | 0.53853 | 0.0 | 83.49 Neigh | 0.024543 | 0.024543 | 0.024543 | 0.0 | 3.80 Comm | 0.015049 | 0.015049 | 0.015049 | 0.0 | 2.33 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 0.08 Other | | 0.0663 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 1434080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434080 -409.77508 -409.77508 -256.09846 85.60669 -24.656846 -829.24524 -409.77508 0 1434100 -409.77777 -409.77777 76.89208 -10.197105 101.86967 139.00367 -409.77777 0 1434200 -409.77803 -409.77803 6.0349491 3.2447924 8.9335587 5.9264962 -409.77803 0 1434300 -409.77803 -409.77803 0.15968867 0.36695267 0.20287508 -0.090761732 -409.77803 0 1434400 -409.77803 -409.77803 -0.0041105203 -0.0038750184 0.06863528 -0.077091822 -409.77803 0 1434500 -409.77803 -409.77803 0.048070565 0.14748314 0.021402033 -0.024673481 -409.77803 0 1434600 -409.77803 -409.77803 -0.023895165 -0.03785777 -0.010199578 -0.023628145 -409.77803 0 1434700 -409.77803 -409.77803 -0.0020100638 -0.0025649159 -0.0010239541 -0.0024413215 -409.77803 0 1434800 -409.77803 -409.77803 -6.5494548e-05 0.00011222875 0.00010692988 -0.00041564227 -409.77803 0 1434846 -409.77803 -409.77803 4.6817314e-08 -2.0545318e-06 2.1260426e-06 6.8941077e-08 -409.77803 0 Loop time of 0.578898 on 1 procs for 766 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.775084728 -409.778032711 -409.778032711 Force two-norm initial, final = 0.744416 2.5656e-09 Force max component initial, final = 0.710953 1.82231e-09 Final line search alpha, max atom move = 1 1.82231e-09 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48292 | 0.48292 | 0.48292 | 0.0 | 83.42 Neigh | 0.019899 | 0.019899 | 0.019899 | 0.0 | 3.44 Comm | 0.01879 | 0.01879 | 0.01879 | 0.0 | 3.25 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.03 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.11 Other | | 0.05648 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 1434846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434846 -409.84398 -409.84398 -304.00635 102.14294 -32.548053 -981.61393 -409.84398 0 1434900 -409.84803 -409.84803 -10.997551 -1.8146232 -48.250054 17.072025 -409.84803 0 1435000 -409.84815 -409.84815 -0.49374381 -0.5037926 -3.4333977 2.4559589 -409.84815 0 1435100 -409.84815 -409.84815 -0.42475987 -1.6470529 -1.7624354 2.1352087 -409.84815 0 1435200 -409.84815 -409.84815 -0.81662323 -1.2629905 -1.2622224 0.075343264 -409.84815 0 1435300 -409.84815 -409.84815 -0.0023923051 -0.0032337584 -0.0018720576 -0.0020710993 -409.84815 0 1435400 -409.84815 -409.84815 -0.001265532 -0.0013475887 -0.0012726836 -0.0011763237 -409.84815 0 1435452 -409.84815 -409.84815 -0.00010763967 -0.00017238284 -3.8856908e-06 -0.00014665048 -409.84815 0 Loop time of 0.48703 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 = -409.843984743 -409.84815 -409.84815 Force two-norm initial, final = 0.880994 1.94251e-07 Force max component initial, final = 0.841374 1.47691e-07 Final line search alpha, max atom move = 1 1.47691e-07 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39308 | 0.39308 | 0.39308 | 0.0 | 80.71 Neigh | 0.030513 | 0.030513 | 0.030513 | 0.0 | 6.27 Comm | 0.016171 | 0.016171 | 0.016171 | 0.0 | 3.32 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.11 Other | | 0.04664 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 1435452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435452 -409.92496 -409.92496 -326.47811 129.16522 -28.153586 -1080.446 -409.92496 0 1435500 -409.92993 -409.92993 -26.779235 -70.599903 25.041185 -34.778988 -409.92993 0 1435600 -409.93015 -409.93015 2.0204227 -0.88552685 -0.26309673 7.2098915 -409.93015 0 1435700 -409.93015 -409.93015 1.068248 1.7253338 1.1579511 0.32145907 -409.93015 0 1435800 -409.93015 -409.93015 0.014171896 0.8051369 -0.1010966 -0.66152461 -409.93015 0 1435900 -409.93015 -409.93015 -0.00012317061 0.020864024 0.018314332 -0.039547868 -409.93015 0 1436000 -409.93015 -409.93015 3.4667379e-05 -0.0017962446 -0.0016294475 0.0035296943 -409.93015 0 1436100 -409.93015 -409.93015 -3.7309927e-05 -3.9134703e-05 -3.980676e-05 -3.2988318e-05 -409.93015 0 1436200 -409.93015 -409.93015 -4.0311064e-07 -3.7510351e-07 -3.2637582e-07 -5.078526e-07 -409.93015 0 1436261 -409.93015 -409.93015 3.0768226e-09 2.2310947e-09 6.5154485e-09 4.8392458e-10 -409.93015 0 Loop time of 0.65213 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 = -409.924963634 -409.930150036 -409.930150036 Force two-norm initial, final = 0.972211 7.34785e-12 Force max component initial, final = 0.925812 5.58131e-12 Final line search alpha, max atom move = 1 5.58131e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5377 | 0.5377 | 0.5377 | 0.0 | 82.45 Neigh | 0.026429 | 0.026429 | 0.026429 | 0.0 | 4.05 Comm | 0.021431 | 0.021431 | 0.021431 | 0.0 | 3.29 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.03 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.12 Other | | 0.06564 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1436261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436261 -410.01523 -410.01523 -331.82425 146.89054 -18.9556 -1123.4077 -410.01523 0 1436300 -410.02074 -410.02074 -23.700126 -103.86719 0.19328505 32.573525 -410.02074 0 1436400 -410.02108 -410.02108 10.912891 7.3591923 12.179646 13.199836 -410.02108 0 1436500 -410.02108 -410.02108 2.8788625 4.1826719 1.1265523 3.3273632 -410.02108 0 1436600 -410.02108 -410.02108 1.1613042 -0.030498354 2.6182127 0.89619832 -410.02108 0 1436700 -410.02108 -410.02108 -0.03799006 -0.36448933 0.13191463 0.11860451 -410.02108 0 1436800 -410.02108 -410.02108 -0.0021095141 -0.035668812 0.021058183 0.0082820867 -410.02108 0 1436900 -410.02108 -410.02108 -0.0010721255 0.0048606396 0.0043030556 -0.012380072 -410.02108 0 1436933 -410.02108 -410.02108 0.0001250278 -0.00013547598 0.00051331746 -2.7580686e-06 -410.02108 0 Loop time of 0.546238 on 1 procs for 672 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.015231858 -410.021083494 -410.021083494 Force two-norm initial, final = 1.01435 1.11088e-06 Force max component initial, final = 0.962327 4.39589e-07 Final line search alpha, max atom move = 1 4.39589e-07 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43068 | 0.43068 | 0.43068 | 0.0 | 78.85 Neigh | 0.044406 | 0.044406 | 0.044406 | 0.0 | 8.13 Comm | 0.018869 | 0.018869 | 0.018869 | 0.0 | 3.45 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.03 Modify | 0.00062704 | 0.00062704 | 0.00062704 | 0.0 | 0.11 Other | | 0.05151 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1436933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436933 -410.11046 -410.11046 -334.77511 130.35178 -14.769513 -1119.9076 -410.11046 0 1437000 -410.11649 -410.11649 -4.8844272 -3.3639005 -17.480739 6.1913576 -410.11649 0 1437100 -410.11656 -410.11656 -0.65230055 1.2859251 0.044373415 -3.2872002 -410.11656 0 1437200 -410.11657 -410.11657 -1.832707 -3.5382654 0.38291722 -2.3427727 -410.11657 0 1437300 -410.11657 -410.11657 0.60495359 -1.8075948 4.78917 -1.1667144 -410.11657 0 1437400 -410.11657 -410.11657 -0.020974628 -0.047000891 0.087070132 -0.10299313 -410.11657 0 1437500 -410.11657 -410.11657 -0.00067352641 -0.002574297 0.0034025733 -0.0028488556 -410.11657 0 1437600 -410.11657 -410.11657 -6.474831e-06 7.8349109e-06 -1.1148937e-06 -2.614451e-05 -410.11657 0 1437700 -410.11657 -410.11657 -4.1897388e-07 -1.6067102e-07 -5.9539377e-07 -5.0085686e-07 -410.11657 0 1437719 -410.11657 -410.11657 -8.3662976e-10 -9.6087791e-11 -2.6898259e-09 2.7602444e-10 -410.11657 0 Loop time of 0.633388 on 1 procs for 786 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 = -410.110458614 -410.116565885 -410.116565885 Force two-norm initial, final = 1.01231 5.10435e-12 Force max component initial, final = 0.959035 2.3028e-12 Final line search alpha, max atom move = 1 2.3028e-12 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51875 | 0.51875 | 0.51875 | 0.0 | 81.90 Neigh | 0.029974 | 0.029974 | 0.029974 | 0.0 | 4.73 Comm | 0.021201 | 0.021201 | 0.021201 | 0.0 | 3.35 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00075936 | 0.00075936 | 0.00075936 | 0.0 | 0.12 Other | | 0.06255 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1437719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437719 -410.20531 -410.20531 -334.00094 80.761759 -12.357179 -1070.4074 -410.20531 0 1437800 -410.21109 -410.21109 6.6968257 -1.5324295 13.822218 7.8006886 -410.21109 0 1437900 -410.21115 -410.21115 0.8364933 -0.36518464 2.6015906 0.27307395 -410.21115 0 1438000 -410.21115 -410.21115 1.0695887 1.056749 0.20246977 1.9495473 -410.21115 0 1438100 -410.21115 -410.21115 0.94627604 0.66892446 1.1639939 1.0059097 -410.21115 0 1438200 -410.21115 -410.21115 -0.029243134 0.052953101 0.039694119 -0.18037662 -410.21115 0 1438300 -410.21115 -410.21115 0.0430906 0.014646624 -0.14148706 0.25611223 -410.21115 0 1438400 -410.21115 -410.21115 -0.0085341016 -0.086289603 -0.042758847 0.10344614 -410.21115 0 1438500 -410.21115 -410.21115 -0.00066739096 0.017834595 -0.013507354 -0.0063294141 -410.21115 0 1438600 -410.21115 -410.21115 3.2693351e-05 -8.9626813e-05 0.00012024736 6.7459503e-05 -410.21115 0 1438700 -410.21115 -410.21115 -1.1506611e-07 5.0496936e-07 1.9148992e-07 -1.0416576e-06 -410.21115 0 1438800 -410.21115 -410.21115 4.0747786e-09 1.6425638e-08 -7.3787488e-09 3.1774462e-09 -410.21115 0 1438812 -410.21115 -410.21115 3.2952086e-08 3.8256505e-08 5.9882364e-08 7.1739029e-10 -410.21115 0 Loop time of 0.900978 on 1 procs for 1093 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.205313721 -410.211150178 -410.211150178 Force two-norm initial, final = 0.966504 7.51564e-11 Force max component initial, final = 0.916374 5.1251e-11 Final line search alpha, max atom move = 1 5.1251e-11 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74529 | 0.74529 | 0.74529 | 0.0 | 82.72 Neigh | 0.029848 | 0.029848 | 0.029848 | 0.0 | 3.31 Comm | 0.034365 | 0.034365 | 0.034365 | 0.0 | 3.81 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.0009222 | 0.0009222 | 0.0009222 | 0.0 | 0.10 Other | | 0.09037 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1438812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438812 -410.29336 -410.29336 -315.41251 16.476897 1.2460695 -963.96049 -410.29336 0 1438900 -410.29818 -410.29818 2.774165 -3.7101483 27.8008 -15.768157 -410.29818 0 1439000 -410.29825 -410.29825 0.72605017 1.7670735 0.31931544 0.091761529 -410.29825 0 1439100 -410.29825 -410.29825 3.342365 6.0734669 1.9740606 1.9795676 -410.29825 0 1439200 -410.29825 -410.29825 -0.30218814 0.20933446 -0.2758609 -0.84003799 -410.29825 0 1439300 -410.29825 -410.29825 -0.082038 -0.17030012 0.03801229 -0.11382617 -410.29825 0 1439400 -410.29825 -410.29825 -0.0013850462 -0.0028036995 0.00021351918 -0.0015649585 -410.29825 0 1439500 -410.29825 -410.29825 -0.00062833268 -0.00024523596 -0.00099757751 -0.00064218458 -410.29825 0 1439600 -410.29825 -410.29825 3.7295938e-08 -8.583883e-07 3.798791e-07 5.9039702e-07 -410.29825 0 1439647 -410.29825 -410.29825 3.331493e-08 2.572135e-08 6.6929093e-09 6.7530529e-08 -410.29825 0 Loop time of 0.661267 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 = -410.293358539 -410.298254713 -410.298254713 Force two-norm initial, final = 0.869715 6.24291e-11 Force max component initial, final = 0.825009 5.78076e-11 Final line search alpha, max atom move = 1 5.78076e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53335 | 0.53335 | 0.53335 | 0.0 | 80.66 Neigh | 0.039982 | 0.039982 | 0.039982 | 0.0 | 6.05 Comm | 0.02271 | 0.02271 | 0.02271 | 0.0 | 3.43 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 0.11 Other | | 0.06438 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 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 : 1439647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439647 -410.36713 -410.36713 -268.10578 -51.44794 33.855875 -786.72527 -410.36713 0 1439700 -410.37037 -410.37037 19.626661 0.14021565 6.0324708 52.707296 -410.37037 0 1439800 -410.37047 -410.37047 4.1745373 5.9828505 -3.221669 9.7624305 -410.37047 0 1439900 -410.37047 -410.37047 -0.81866503 -0.16602928 -1.7131168 -0.576849 -410.37047 0 1440000 -410.37047 -410.37047 2.5099432 -1.8450617 2.5410865 6.8338048 -410.37047 0 1440100 -410.37047 -410.37047 -0.088772941 -0.2139197 0.043434307 -0.095833428 -410.37047 0 1440200 -410.37047 -410.37047 -0.12589401 -0.061323444 -0.19028681 -0.12607177 -410.37047 0 1440300 -410.37047 -410.37047 0.00088069295 -0.0026870768 0.0048746904 0.00045446529 -410.37047 0 1440400 -410.37047 -410.37047 0.0011107906 0.0013582891 0.0018560275 0.00011805523 -410.37047 0 1440435 -410.37047 -410.37047 8.4435175e-05 2.400251e-05 0.00015332038 7.5982639e-05 -410.37047 0 Loop time of 0.738226 on 1 procs for 788 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 = -410.367129247 -410.370468492 -410.370468492 Force two-norm initial, final = 0.712593 1.49969e-07 Force max component initial, final = 0.673145 1.3115e-07 Final line search alpha, max atom move = 1 1.3115e-07 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60313 | 0.60313 | 0.60313 | 0.0 | 81.70 Neigh | 0.0377 | 0.0377 | 0.0377 | 0.0 | 5.11 Comm | 0.019872 | 0.019872 | 0.019872 | 0.0 | 2.69 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 0.09 Other | | 0.0767 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 Neighbor list builds = 83 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1440435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440435 -410.4193 -410.4193 -190.48985 -119.73258 83.889277 -535.62625 -410.4193 0 1440500 -410.42088 -410.42088 -3.1162668 -0.31468309 -7.2117676 -1.8223498 -410.42088 0 1440600 -410.4209 -410.4209 2.3889971 2.0990609 -0.13481082 5.2027411 -410.4209 0 1440700 -410.4209 -410.4209 0.85071886 0.19889081 0.77728739 1.5759784 -410.4209 0 1440800 -410.4209 -410.4209 -0.077673092 0.0077646773 0.045236064 -0.28602002 -410.4209 0 1440900 -410.4209 -410.4209 0.06759525 0.091696982 0.12418021 -0.013091444 -410.4209 0 1440973 -410.4209 -410.4209 -0.0045364843 -0.0015863593 -0.012889929 0.00086683563 -410.4209 0 Loop time of 0.533834 on 1 procs for 538 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.419300058 -410.420900559 -410.420900559 Force two-norm initial, final = 0.500854 1.57568e-05 Force max component initial, final = 0.458198 1.10238e-05 Final line search alpha, max atom move = 1 1.10238e-05 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44028 | 0.44028 | 0.44028 | 0.0 | 82.48 Neigh | 0.030493 | 0.030493 | 0.030493 | 0.0 | 5.71 Comm | 0.013706 | 0.013706 | 0.013706 | 0.0 | 2.57 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.10 Other | | 0.04875 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1440973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440973 -410.44489 -410.44489 -93.129046 -185.20444 141.99175 -236.17445 -410.44489 0 1441000 -410.44524 -410.44524 -12.30934 -20.240075 -3.3821478 -13.305797 -410.44524 0 1441100 -410.44526 -410.44526 -3.1300789 -4.3601477 -1.1004989 -3.9295903 -410.44526 0 1441200 -410.44526 -410.44526 -1.7646735 -0.70170414 -2.0333703 -2.558946 -410.44526 0 1441300 -410.44526 -410.44526 -0.89055429 -1.1121815 -0.32571366 -1.2337677 -410.44526 0 1441400 -410.44526 -410.44526 -0.022706831 -0.033810703 0.027427345 -0.061737136 -410.44526 0 1441500 -410.44526 -410.44526 -0.00065844099 -0.0011423829 0.0017459592 -0.0025788993 -410.44526 0 1441558 -410.44526 -410.44526 -1.3242086e-05 -4.4436216e-06 -0.00012573943 9.0456794e-05 -410.44526 0 Loop time of 0.589336 on 1 procs for 585 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 = -410.444891717 -410.445264703 -410.445264703 Force two-norm initial, final = 0.294183 2.03963e-07 Force max component initial, final = 0.202003 1.07524e-07 Final line search alpha, max atom move = 1 1.07524e-07 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50092 | 0.50092 | 0.50092 | 0.0 | 85.00 Neigh | 0.010726 | 0.010726 | 0.010726 | 0.0 | 1.82 Comm | 0.025819 | 0.025819 | 0.025819 | 0.0 | 4.38 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00060439 | 0.00060439 | 0.00060439 | 0.0 | 0.10 Other | | 0.05117 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1441558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441558 -410.44333 -410.44333 3.5601521 -244.01573 194.99134 59.704846 -410.44333 0 1441600 -410.44341 -410.44341 -0.72732012 -0.28364871 -1.018461 -0.87985065 -410.44341 0 1441700 -410.44341 -410.44341 0.34398362 0.45124956 0.34314868 0.23755261 -410.44341 0 1441800 -410.44341 -410.44341 0.059478204 0.1492969 -0.017612467 0.046750176 -410.44341 0 1441900 -410.44341 -410.44341 0.003425716 0.0052470854 0.002989827 0.0020402357 -410.44341 0 1442000 -410.44341 -410.44341 -2.0148674e-05 -0.00025083417 -0.00019194744 0.00038233558 -410.44341 0 1442100 -410.44341 -410.44341 3.2335755e-09 1.1056277e-07 -2.7572672e-08 -7.3289368e-08 -410.44341 0 1442200 -410.44341 -410.44341 7.430492e-10 2.3901588e-11 2.5320917e-09 -3.268457e-10 -410.44341 0 1442252 -410.44341 -410.44341 1.0447358e-09 8.2183817e-10 1.6652738e-09 6.4709533e-10 -410.44341 0 Loop time of 0.646377 on 1 procs for 694 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 = -410.443328957 -410.443408074 -410.443408074 Force two-norm initial, final = 0.273277 2.36757e-12 Force max component initial, final = 0.208695 1.42399e-12 Final line search alpha, max atom move = 1 1.42399e-12 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53684 | 0.53684 | 0.53684 | 0.0 | 83.05 Neigh | 0.011567 | 0.011567 | 0.011567 | 0.0 | 1.79 Comm | 0.01554 | 0.01554 | 0.01554 | 0.0 | 2.40 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.09 Other | | 0.0817 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 1442252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442252 -410.41858 -410.41858 79.907559 -292.39663 231.65745 300.46186 -410.41858 0 1442300 -410.41909 -410.41909 33.577138 20.350848 61.783872 18.596695 -410.41909 0 1442400 -410.4191 -410.4191 -0.51591185 -0.10042633 -1.1386622 -0.30864701 -410.4191 0 1442500 -410.4191 -410.4191 -0.044703893 -0.039491263 -0.047274398 -0.047346017 -410.4191 0 1442600 -410.4191 -410.4191 -0.01630151 0.0018599337 -0.04231453 -0.008449933 -410.4191 0 1442601 -410.4191 -410.4191 0.014284868 0.027013678 -0.0011738807 0.017014808 -410.4191 0 Loop time of 0.282178 on 1 procs for 349 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.418579998 -410.41910003 -410.41910003 Force two-norm initial, final = 0.419264 2.79492e-05 Force max component initial, final = 0.256972 2.31112e-05 Final line search alpha, max atom move = 1 2.31112e-05 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23827 | 0.23827 | 0.23827 | 0.0 | 84.44 Neigh | 0.0085948 | 0.0085948 | 0.0085948 | 0.0 | 3.05 Comm | 0.0086153 | 0.0086153 | 0.0086153 | 0.0 | 3.05 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.02 Modify | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.11 Other | | 0.02633 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 1442601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442601 -410.37725 -410.37725 128.80333 -323.8586 246.90955 463.35905 -410.37725 0 1442700 -410.37841 -410.37841 -2.2396524 -3.7703542 -3.8339348 0.88533171 -410.37841 0 1442800 -410.37842 -410.37842 1.851266 1.5068907 1.2797006 2.7672067 -410.37842 0 1442900 -410.37842 -410.37842 0.042736907 0.12446724 0.010541568 -0.006798091 -410.37842 0 1442972 -410.37842 -410.37842 0.012276313 0.0079505611 0.014633007 0.014245372 -410.37842 0 Loop time of 0.268783 on 1 procs for 371 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.377252449 -410.37841595 -410.37841595 Force two-norm initial, final = 0.545941 2.2671e-05 Force max component initial, final = 0.396314 1.25146e-05 Final line search alpha, max atom move = 1 1.25146e-05 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21378 | 0.21378 | 0.21378 | 0.0 | 79.54 Neigh | 0.021367 | 0.021367 | 0.021367 | 0.0 | 7.95 Comm | 0.0093102 | 0.0093102 | 0.0093102 | 0.0 | 3.46 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.02 Modify | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.10 Other | | 0.02401 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 1442972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442972 -410.42334 -410.42334 -135.79662 -17.668636 69.216086 -458.93732 -410.42334 0 1443000 -410.42446 -410.42446 -2.5790053 1.5475669 -0.023674783 -9.2609082 -410.42446 0 1443100 -410.42453 -410.42453 -4.6329411 -6.3357152 2.0914907 -9.6545989 -410.42453 0 1443200 -410.42453 -410.42453 -0.3218945 0.1683324 -1.0503125 -0.083703367 -410.42453 0 1443300 -410.42453 -410.42453 -0.33239265 -0.088873285 -0.67259589 -0.23570879 -410.42453 0 1443400 -410.42453 -410.42453 -0.018494688 -0.06061388 -0.02664913 0.031778946 -410.42453 0 1443500 -410.42453 -410.42453 4.3195484e-05 -0.00045068283 0.00023597005 0.00034429923 -410.42453 0 1443600 -410.42453 -410.42453 0.00033910705 0.00019316896 0.00039648214 0.00042767006 -410.42453 0 1443700 -410.42453 -410.42453 -0.00012725063 -0.00012487296 -0.00012957175 -0.00012730718 -410.42453 0 1443800 -410.42453 -410.42453 -4.922998e-10 1.2407011e-08 -1.4033929e-09 -1.2480518e-08 -410.42453 0 1443846 -410.42453 -410.42453 -5.2347937e-09 -1.1535764e-08 -5.268078e-10 -3.6418089e-09 -410.42453 0 Loop time of 0.668978 on 1 procs for 874 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 = -410.423337193 -410.424527813 -410.424527813 Force two-norm initial, final = 0.421697 1.18871e-11 Force max component initial, final = 0.392567 9.86635e-12 Final line search alpha, max atom move = 1 9.86635e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55225 | 0.55225 | 0.55225 | 0.0 | 82.55 Neigh | 0.027242 | 0.027242 | 0.027242 | 0.0 | 4.07 Comm | 0.022271 | 0.022271 | 0.022271 | 0.0 | 3.33 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.12 Other | | 0.06628 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 1443846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443846 -410.37782 -410.37782 141.34334 -342.40089 274.99376 491.43714 -410.37782 0 1443900 -410.37912 -410.37912 4.3082677 -4.6535765 14.126353 3.4520272 -410.37912 0 1444000 -410.37914 -410.37914 -0.36884005 0.72175394 -0.66439919 -1.1638749 -410.37914 0 1444100 -410.37914 -410.37914 -0.22849825 -0.1144329 -0.19938979 -0.37167205 -410.37914 0 1444200 -410.37914 -410.37914 -0.0050847908 -0.0044185687 -0.0052927975 -0.0055430063 -410.37914 0 1444300 -410.37914 -410.37914 -0.0027462966 -0.0037569616 -0.0016603468 -0.0028215814 -410.37914 0 1444400 -410.37914 -410.37914 -8.6118883e-06 -9.8526761e-06 -1.2611532e-05 -3.3714566e-06 -410.37914 0 1444472 -410.37914 -410.37914 -5.3155731e-08 -1.3298658e-07 -2.1472935e-07 1.8824874e-07 -410.37914 0 Loop time of 0.518256 on 1 procs for 626 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 = -410.37782068 -410.379139164 -410.379139164 Force two-norm initial, final = 0.583481 3.84967e-10 Force max component initial, final = 0.420325 1.83643e-10 Final line search alpha, max atom move = 1 1.83643e-10 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42854 | 0.42854 | 0.42854 | 0.0 | 82.69 Neigh | 0.018847 | 0.018847 | 0.018847 | 0.0 | 3.64 Comm | 0.022104 | 0.022104 | 0.022104 | 0.0 | 4.27 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00055814 | 0.00055814 | 0.00055814 | 0.0 | 0.11 Other | | 0.04811 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 1444472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444472 -410.32748 -410.32748 163.25746 -306.99042 253.54001 543.22279 -410.32748 0 1444500 -410.32892 -410.32892 126.34238 228.13606 103.88148 47.009598 -410.32892 0 1444600 -410.32901 -410.32901 -6.5872177 -7.143197 -8.0190411 -4.599415 -410.32901 0 1444700 -410.32901 -410.32901 2.0795268 1.0535763 2.871002 2.3140022 -410.32901 0 1444800 -410.32901 -410.32901 -0.01745868 -0.054932878 -0.2080651 0.21062194 -410.32901 0 1444900 -410.32901 -410.32901 -7.0562898e-05 -0.00050948831 -0.0020802031 0.0023780027 -410.32901 0 1445000 -410.32901 -410.32901 1.9772472e-06 2.7829912e-06 1.1189081e-06 2.0298423e-06 -410.32901 0 1445017 -410.32901 -410.32901 2.4838465e-06 4.6909969e-06 8.0961998e-07 1.9509226e-06 -410.32901 0 Loop time of 0.451986 on 1 procs for 545 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 = -410.32747636 -410.329007096 -410.329007096 Force two-norm initial, final = 0.599012 4.41619e-09 Force max component initial, final = 0.464663 4.01412e-09 Final line search alpha, max atom move = 1 4.01412e-09 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36696 | 0.36696 | 0.36696 | 0.0 | 81.19 Neigh | 0.024238 | 0.024238 | 0.024238 | 0.0 | 5.36 Comm | 0.015275 | 0.015275 | 0.015275 | 0.0 | 3.38 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 0.11 Other | | 0.04489 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 1445017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445017 -410.27847 -410.27847 183.05058 -224.14395 221.82365 551.47204 -410.27847 0 1445100 -410.27994 -410.27994 -1.0327076 3.5157712 -0.5337835 -6.0801104 -410.27994 0 1445200 -410.27994 -410.27994 0.096654524 0.39812001 1.1836527 -1.2918091 -410.27994 0 1445300 -410.27994 -410.27994 0.19652895 0.73021276 -0.040525805 -0.10010011 -410.27994 0 1445400 -410.27994 -410.27994 0.042302255 0.069499606 0.052130964 0.0052761946 -410.27994 0 1445500 -410.27994 -410.27994 0.0060045117 0.0044662835 0.004683482 0.0088637696 -410.27994 0 1445576 -410.27994 -410.27994 0.0022026306 0.0013926537 0.0016973717 0.0035178666 -410.27994 0 Loop time of 0.451766 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 = -410.278467673 -410.279944988 -410.279944988 Force two-norm initial, final = 0.566789 3.55857e-06 Force max component initial, final = 0.471774 3.00916e-06 Final line search alpha, max atom move = 1 3.00916e-06 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36833 | 0.36833 | 0.36833 | 0.0 | 81.53 Neigh | 0.023425 | 0.023425 | 0.023425 | 0.0 | 5.19 Comm | 0.015428 | 0.015428 | 0.015428 | 0.0 | 3.41 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.11 Other | | 0.04401 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 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 : 1445576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445576 -410.23528 -410.23528 197.40407 -110.31071 184.05188 518.47104 -410.23528 0 1445600 -410.23641 -410.23641 -6.952867 78.739101 -77.806054 -21.791649 -410.23641 0 1445700 -410.2365 -410.2365 0.93532286 0.54919678 -0.0845663 2.3413381 -410.2365 0 1445800 -410.2365 -410.2365 -0.50686089 -0.488535 -0.60024774 -0.43179992 -410.2365 0 1445900 -410.2365 -410.2365 -0.0037295165 0.0048845151 0.0086772764 -0.024750341 -410.2365 0 1446000 -410.2365 -410.2365 5.1582696e-08 1.0096785e-07 7.6141381e-08 -2.2361146e-08 -410.2365 0 1446064 -410.2365 -410.2365 -7.686002e-09 -1.014862e-08 -6.0681637e-09 -6.8412222e-09 -410.2365 0 Loop time of 0.385287 on 1 procs for 488 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 = -410.235283851 -410.236503654 -410.236503654 Force two-norm initial, final = 0.501454 1.53461e-11 Force max component initial, final = 0.443602 8.68532e-12 Final line search alpha, max atom move = 1 8.68532e-12 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31599 | 0.31599 | 0.31599 | 0.0 | 82.01 Neigh | 0.019236 | 0.019236 | 0.019236 | 0.0 | 4.99 Comm | 0.012682 | 0.012682 | 0.012682 | 0.0 | 3.29 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.03 Modify | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.13 Other | | 0.0368 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 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 : 1446064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446064 -410.20102 -410.20102 195.37574 -0.64213515 142.47924 444.29011 -410.20102 0 1446100 -410.20182 -410.20182 -15.450527 -3.4302038 8.8892045 -51.810581 -410.20182 0 1446200 -410.20186 -410.20186 -3.2824291 -1.1382395 -6.2974005 -2.4116474 -410.20186 0 1446300 -410.20186 -410.20186 -0.34691321 0.61727336 -1.9486576 0.29064461 -410.20186 0 1446400 -410.20186 -410.20186 -0.21232528 0.46692209 -0.43769527 -0.66620267 -410.20186 0 1446500 -410.20186 -410.20186 -0.0077006671 0.18421752 -0.14344925 -0.063870269 -410.20186 0 1446600 -410.20186 -410.20186 9.4872011e-05 6.937571e-05 0.00016100604 5.4234283e-05 -410.20186 0 1446700 -410.20186 -410.20186 1.1216012e-05 9.4917215e-06 1.9610811e-05 4.5455045e-06 -410.20186 0 1446800 -410.20186 -410.20186 -1.2229013e-07 2.2324169e-06 -5.6066846e-07 -2.0386188e-06 -410.20186 0 1446861 -410.20186 -410.20186 6.0396912e-09 -2.4263532e-09 1.4900034e-09 1.9055423e-08 -410.20186 0 Loop time of 0.61734 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 = -410.201019791 -410.201860643 -410.201860643 Force two-norm initial, final = 0.416363 1.69778e-11 Force max component initial, final = 0.380189 1.63058e-11 Final line search alpha, max atom move = 1 1.63058e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51522 | 0.51522 | 0.51522 | 0.0 | 83.46 Neigh | 0.021469 | 0.021469 | 0.021469 | 0.0 | 3.48 Comm | 0.020003 | 0.020003 | 0.020003 | 0.0 | 3.24 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.03 Modify | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 0.12 Other | | 0.05972 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 1446861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446861 -410.17757 -410.17757 161.85415 58.0975 95.957233 331.5077 -410.17757 0 1446900 -410.17798 -410.17798 -4.3278675 -22.551199 4.5086562 5.05894 -410.17798 0 1447000 -410.178 -410.178 0.74647344 -0.028462703 1.2683821 0.99950097 -410.178 0 1447100 -410.178 -410.178 0.68645141 0.1040497 1.347659 0.60764556 -410.178 0 1447200 -410.178 -410.178 0.080597196 0.2271629 -0.16565556 0.18028425 -410.178 0 1447300 -410.178 -410.178 -0.044879094 -0.059477666 -0.028139776 -0.047019839 -410.178 0 1447400 -410.178 -410.178 -0.00019949887 -0.00023386142 -0.00015813019 -0.000206505 -410.178 0 1447500 -410.178 -410.178 5.3670467e-08 1.683599e-08 -5.1882803e-07 6.6300344e-07 -410.178 0 1447572 -410.178 -410.178 -3.1402445e-07 -8.0374232e-07 -2.6107053e-07 1.2273951e-07 -410.178 0 Loop time of 0.535109 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 = -410.17757123 -410.178004689 -410.178004689 Force two-norm initial, final = 0.31058 7.3309e-10 Force max component initial, final = 0.28372 6.87953e-10 Final line search alpha, max atom move = 1 6.87953e-10 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44957 | 0.44957 | 0.44957 | 0.0 | 84.02 Neigh | 0.016495 | 0.016495 | 0.016495 | 0.0 | 3.08 Comm | 0.017177 | 0.017177 | 0.017177 | 0.0 | 3.21 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.03 Modify | 0.00065732 | 0.00065732 | 0.00065732 | 0.0 | 0.12 Other | | 0.05105 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1447572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447572 -410.16585 -410.16585 95.774741 51.477589 43.899187 191.94745 -410.16585 0 1447600 -410.16596 -410.16596 -2.402835 -1.5350517 11.3903 -17.063753 -410.16596 0 1447700 -410.16597 -410.16597 -0.4965397 -0.12793299 -0.54759864 -0.81408747 -410.16597 0 1447787 -410.16597 -410.16597 0.027549112 0.02426265 0.029897689 0.028486996 -410.16597 0 Loop time of 0.187291 on 1 procs for 215 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 = -410.165849422 -410.165971043 -410.165971043 Force two-norm initial, final = 0.178753 0.000101494 Force max component initial, final = 0.164298 2.55934e-05 Final line search alpha, max atom move = 1 2.55934e-05 Iterations, force evaluations = 215 430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15295 | 0.15295 | 0.15295 | 0.0 | 81.66 Neigh | 0.0095401 | 0.0095401 | 0.0095401 | 0.0 | 5.09 Comm | 0.0061975 | 0.0061975 | 0.0061975 | 0.0 | 3.31 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.02 Modify | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.13 Other | | 0.01833 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 1447787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447787 -410.16596 -410.16596 13.151515 8.6472522 -10.209131 41.016422 -410.16596 0 1447800 -410.16597 -410.16597 -2.0265585 -2.190445 7.3992725 -11.288503 -410.16597 0 1447900 -410.16597 -410.16597 0.7991384 -0.21189582 2.0517541 0.55755687 -410.16597 0 1448000 -410.16597 -410.16597 0.7840473 1.7445821 0.22747063 0.38008922 -410.16597 0 1448100 -410.16597 -410.16597 0.35910782 0.20052434 0.67855484 0.19824428 -410.16597 0 1448200 -410.16597 -410.16597 -0.020556225 0.10501054 0.079067264 -0.24574648 -410.16597 0 1448300 -410.16597 -410.16597 -0.00028398076 5.9193153e-05 -0.00021276471 -0.00069837072 -410.16597 0 1448392 -410.16597 -410.16597 -0.00086442134 -0.0014991839 -0.00012735561 -0.0009667245 -410.16597 0 Loop time of 0.472098 on 1 procs for 605 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 = -410.165957032 -410.165971551 -410.165971551 Force two-norm initial, final = 0.040507 1.56162e-06 Force max component initial, final = 0.0351107 1.28333e-06 Final line search alpha, max atom move = 1 1.28333e-06 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40508 | 0.40508 | 0.40508 | 0.0 | 85.80 Neigh | 0.0039592 | 0.0039592 | 0.0039592 | 0.0 | 0.84 Comm | 0.014537 | 0.014537 | 0.014537 | 0.0 | 3.08 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.12 Other | | 0.04783 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 1448392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448392 -410.17743 -410.17743 -65.101492 -24.978034 -60.987297 -109.33914 -410.17743 0 1448400 -410.17755 -410.17755 21.657516 21.078867 2.7128482 41.180832 -410.17755 0 1448500 -410.17757 -410.17757 -0.38469511 0.13796639 -0.51478392 -0.77726779 -410.17757 0 1448600 -410.17757 -410.17757 -1.5639951 -1.029959 -1.263053 -2.3989733 -410.17757 0 1448700 -410.17757 -410.17757 -0.23151143 -0.19215466 -0.29884569 -0.20353395 -410.17757 0 1448800 -410.17757 -410.17757 0.0035098993 -0.013083655 0.0058761542 0.017737199 -410.17757 0 1448900 -410.17757 -410.17757 6.6043937e-05 -0.0028936686 0.0023467248 0.00074507567 -410.17757 0 1449000 -410.17757 -410.17757 0.00016038704 0.00020144919 0.00012174646 0.00015796546 -410.17757 0 1449100 -410.17757 -410.17757 6.4953812e-08 -6.2294295e-07 6.1775316e-07 2.0005122e-07 -410.17757 0 1449200 -410.17757 -410.17757 6.1379942e-09 3.2225592e-08 -6.2185476e-09 -7.5930621e-09 -410.17757 0 1449263 -410.17757 -410.17757 -3.8003857e-09 -3.7036559e-10 -6.5781884e-09 -4.452603e-09 -410.17757 0 Loop time of 0.680453 on 1 procs for 871 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 = -410.1774297 -410.177572497 -410.177572497 Force two-norm initial, final = 0.122113 7.17015e-12 Force max component initial, final = 0.0935967 5.63082e-12 Final line search alpha, max atom move = 1 5.63082e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58275 | 0.58275 | 0.58275 | 0.0 | 85.64 Neigh | 0.0073423 | 0.0073423 | 0.0073423 | 0.0 | 1.08 Comm | 0.021338 | 0.021338 | 0.021338 | 0.0 | 3.14 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00083351 | 0.00083351 | 0.00083351 | 0.0 | 0.12 Other | | 0.06803 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1449263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449263 -410.19938 -410.19938 -121.06724 -9.3136229 -105.03469 -248.85341 -410.19938 0 1449300 -410.19982 -410.19982 -3.0229041 1.6749463 -2.2417048 -8.5019539 -410.19982 0 1449400 -410.19984 -410.19984 -1.4515566 -0.88528666 0.18729754 -3.6566806 -410.19984 0 1449500 -410.19984 -410.19984 -0.022474011 -0.45253405 3.0813947 -2.6962827 -410.19984 0 1449600 -410.19984 -410.19984 0.95608963 1.5120024 0.70828369 0.64798285 -410.19984 0 1449700 -410.19984 -410.19984 -0.017174044 -0.017822428 -0.016718347 -0.016981356 -410.19984 0 1449800 -410.19984 -410.19984 -7.3315124e-05 -1.7231435e-05 -0.00059346528 0.00039075135 -410.19984 0 1449900 -410.19984 -410.19984 -1.7156714e-06 -1.9479702e-06 -1.551626e-06 -1.6474182e-06 -410.19984 0 1450000 -410.19984 -410.19984 -6.6379093e-09 -3.4662546e-09 1.1518621e-08 -2.7966094e-08 -410.19984 0 1450032 -410.19984 -410.19984 -8.4204635e-09 -4.7679322e-09 -5.9913348e-09 -1.4502123e-08 -410.19984 0 Loop time of 0.593516 on 1 procs for 769 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 = -410.199384503 -410.199838158 -410.199838158 Force two-norm initial, final = 0.248768 1.68164e-11 Force max component initial, final = 0.213013 1.24134e-11 Final line search alpha, max atom move = 1 1.24134e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49793 | 0.49793 | 0.49793 | 0.0 | 83.89 Neigh | 0.018055 | 0.018055 | 0.018055 | 0.0 | 3.04 Comm | 0.019184 | 0.019184 | 0.019184 | 0.0 | 3.23 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.03 Modify | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 0.12 Other | | 0.05747 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 1450032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450032 -410.23056 -410.23056 -151.23038 59.902412 -143.47626 -370.11727 -410.23056 0 1450100 -410.23141 -410.23141 -4.6348084 -25.004394 -10.039541 21.13951 -410.23141 0 1450200 -410.23142 -410.23142 0.43143942 0.95234187 0.49487678 -0.1529004 -410.23142 0 1450300 -410.23142 -410.23142 -0.088930946 0.25212062 0.074628225 -0.59354169 -410.23142 0 1450400 -410.23142 -410.23142 0.10143647 0.11931935 0.10693178 0.078058282 -410.23142 0 1450500 -410.23142 -410.23142 -0.002352166 0.0073637478 0.015142835 -0.02956308 -410.23142 0 1450600 -410.23142 -410.23142 2.8521949e-05 -0.0020448583 0.0013604568 0.0007699674 -410.23142 0 1450700 -410.23142 -410.23142 0.00057352798 0.00089201438 0.00031861576 0.00050995381 -410.23142 0 1450800 -410.23142 -410.23142 9.6071209e-07 1.0027655e-06 8.9624594e-07 9.8312486e-07 -410.23142 0 1450897 -410.23142 -410.23142 1.2994439e-08 7.199489e-08 1.3468967e-08 -4.648054e-08 -410.23142 0 Loop time of 0.650542 on 1 procs for 865 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 = -410.230564598 -410.231422281 -410.231422281 Force two-norm initial, final = 0.364171 7.52934e-11 Force max component initial, final = 0.31678 6.16079e-11 Final line search alpha, max atom move = 1 6.16079e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55089 | 0.55089 | 0.55089 | 0.0 | 84.68 Neigh | 0.014964 | 0.014964 | 0.014964 | 0.0 | 2.30 Comm | 0.020799 | 0.020799 | 0.020799 | 0.0 | 3.20 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.11 Other | | 0.06301 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1450897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450897 -410.26918 -410.26918 -166.76311 146.41424 -179.57487 -467.12871 -410.26918 0 1450900 -410.26938 -410.26938 183.34107 -195.9397 448.63742 297.32549 -410.26938 0 1451000 -410.27043 -410.27043 4.5588234 0.24654808 16.088239 -2.6583172 -410.27043 0 1451100 -410.27044 -410.27044 3.3732079 6.4872625 -1.462958 5.0953192 -410.27044 0 1451200 -410.27044 -410.27044 1.6521131 -0.8502833 3.7409519 2.0656706 -410.27044 0 1451300 -410.27045 -410.27045 -0.25816996 0.0033464828 -0.44317987 -0.3346765 -410.27045 0 1451400 -410.27045 -410.27045 -0.091839949 -0.2175117 -0.016131877 -0.041876268 -410.27045 0 1451500 -410.27045 -410.27045 -0.043883963 0.04631256 -0.12108998 -0.056874474 -410.27045 0 1451600 -410.27045 -410.27045 -0.0020616479 -0.0033200023 -0.0039587216 0.0010937801 -410.27045 0 1451620 -410.27045 -410.27045 -0.0002117343 0.0045611687 0.0018916008 -0.0070879725 -410.27045 0 Loop time of 0.5838 on 1 procs for 723 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 = -410.269179548 -410.270445904 -410.270445904 Force two-norm initial, final = 0.46813 7.43317e-06 Force max component initial, final = 0.399761 6.06624e-06 Final line search alpha, max atom move = 1 6.06624e-06 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47773 | 0.47773 | 0.47773 | 0.0 | 81.83 Neigh | 0.030941 | 0.030941 | 0.030941 | 0.0 | 5.30 Comm | 0.019039 | 0.019039 | 0.019039 | 0.0 | 3.26 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.11 Other | | 0.05531 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1451620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451620 -410.31248 -410.31248 -173.48541 219.89917 -213.64945 -526.70597 -410.31248 0 1451700 -410.31401 -410.31401 33.512344 41.139295 55.637739 3.7599974 -410.31401 0 1451800 -410.31404 -410.31404 -0.69283588 0.74011919 -2.3380249 -0.48060195 -410.31404 0 1451900 -410.31404 -410.31404 -0.075446782 0.1259888 0.14110722 -0.49343636 -410.31404 0 1452000 -410.31404 -410.31404 -0.14912818 -0.17613921 -0.15563143 -0.1156139 -410.31404 0 1452100 -410.31404 -410.31404 -5.5199272e-05 -0.00011574594 -4.4079973e-05 -5.7719028e-06 -410.31404 0 1452200 -410.31404 -410.31404 2.3631203e-06 3.2898415e-06 2.7164255e-07 3.5278769e-06 -410.31404 0 1452300 -410.31404 -410.31404 -1.0664103e-08 8.3818124e-08 -1.0815081e-07 -7.6596172e-09 -410.31404 0 1452331 -410.31404 -410.31404 6.5897251e-09 5.1544753e-09 9.179725e-09 5.4349751e-09 -410.31404 0 Loop time of 0.545426 on 1 procs for 711 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.312483947 -410.314036536 -410.314036536 Force two-norm initial, final = 0.543202 1.69127e-11 Force max component initial, final = 0.45068 7.85424e-12 Final line search alpha, max atom move = 1 7.85424e-12 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4394 | 0.4394 | 0.4394 | 0.0 | 80.56 Neigh | 0.038286 | 0.038286 | 0.038286 | 0.0 | 7.02 Comm | 0.017995 | 0.017995 | 0.017995 | 0.0 | 3.30 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.10 Other | | 0.04907 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 Neighbor list builds = 96 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1452331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452331 -410.35627 -410.35627 -167.10804 269.22546 -242.51938 -528.03021 -410.35627 0 1452400 -410.3578 -410.3578 -9.3170507 -3.8056635 -15.155126 -8.9903623 -410.3578 0 1452500 -410.35782 -410.35782 -0.46207446 -1.5973052 -0.16927522 0.380357 -410.35782 0 1452600 -410.35782 -410.35782 -0.11862092 -0.18196591 -0.043790617 -0.13010625 -410.35782 0 1452700 -410.35782 -410.35782 0.032947992 0.026825701 0.034898183 0.037120091 -410.35782 0 1452800 -410.35782 -410.35782 9.1044297e-05 -8.8991268e-05 0.00038358687 -2.1462714e-05 -410.35782 0 1452892 -410.35782 -410.35782 2.8686315e-07 2.8985064e-07 2.832509e-07 2.8748791e-07 -410.35782 0 Loop time of 0.457286 on 1 procs for 561 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 = -410.356273569 -410.357820776 -410.357820776 Force two-norm initial, final = 0.567648 4.44304e-10 Force max component initial, final = 0.451743 2.47871e-10 Final line search alpha, max atom move = 1 2.47871e-10 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37214 | 0.37214 | 0.37214 | 0.0 | 81.38 Neigh | 0.025737 | 0.025737 | 0.025737 | 0.0 | 5.63 Comm | 0.015047 | 0.015047 | 0.015047 | 0.0 | 3.29 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.02 Modify | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.12 Other | | 0.04373 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1452892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452892 -410.39455 -410.39455 -136.8408 298.25035 -260.58158 -448.19116 -410.39455 0 1452900 -410.39535 -410.39535 36.443453 -22.176938 52.076414 79.430882 -410.39535 0 1453000 -410.3957 -410.3957 -1.9025162 0.56425654 -1.7027362 -4.5690689 -410.3957 0 1453100 -410.3957 -410.3957 -0.58868212 -0.47044301 -0.28060949 -1.0149939 -410.3957 0 1453200 -410.3957 -410.3957 -0.068010478 -0.28488688 0.031541406 0.049314036 -410.3957 0 1453300 -410.3957 -410.3957 -0.0080583749 -0.0090439248 -0.013278566 -0.0018526335 -410.3957 0 1453400 -410.3957 -410.3957 -1.4314051e-06 -2.5238918e-05 -1.8939573e-05 3.9884276e-05 -410.3957 0 1453500 -410.3957 -410.3957 -1.2921216e-07 -8.2918849e-08 -1.6096939e-07 -1.4374824e-07 -410.3957 0 1453565 -410.3957 -410.3957 -7.1626128e-09 -1.5994142e-08 2.7722333e-09 -8.2659293e-09 -410.3957 0 Loop time of 0.525588 on 1 procs for 673 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.394552051 -410.395696725 -410.395696725 Force two-norm initial, final = 0.526796 1.74388e-11 Force max component initial, final = 0.383381 1.36755e-11 Final line search alpha, max atom move = 1 1.36755e-11 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44229 | 0.44229 | 0.44229 | 0.0 | 84.15 Neigh | 0.015011 | 0.015011 | 0.015011 | 0.0 | 2.86 Comm | 0.01669 | 0.01669 | 0.01669 | 0.0 | 3.18 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.11 Other | | 0.05091 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1453565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453565 -410.41991 -410.41991 -76.364998 308.61333 -262.40064 -275.30769 -410.41991 0 1453600 -410.42036 -410.42036 -5.5668962 23.323975 -14.180684 -25.84398 -410.42036 0 1453700 -410.42041 -410.42041 0.60635907 -2.1915134 0.71874947 3.2918411 -410.42041 0 1453800 -410.42041 -410.42041 1.261196 1.0620379 1.8304422 0.89110785 -410.42041 0 1453900 -410.42041 -410.42041 -0.061133202 -0.087516906 -0.22556465 0.12968195 -410.42041 0 1454000 -410.42041 -410.42041 0.00014231197 0.00071185749 0.00050552555 -0.00079044715 -410.42041 0 1454100 -410.42041 -410.42041 -4.1621641e-05 -3.9223121e-05 -3.7134785e-05 -4.8507017e-05 -410.42041 0 1454200 -410.42041 -410.42041 -5.3932291e-07 -2.2158688e-06 2.595275e-06 -1.997375e-06 -410.42041 0 1454300 -410.42041 -410.42041 -1.3774265e-08 6.3241417e-08 -8.455801e-08 -2.0006201e-08 -410.42041 0 1454311 -410.42041 -410.42041 4.1675298e-09 -1.0140121e-08 5.9612133e-09 1.6681497e-08 -410.42041 0 Loop time of 0.597739 on 1 procs for 746 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 = -410.419911896 -410.42041114 -410.42041114 Force two-norm initial, final = 0.426479 2.06518e-11 Force max component initial, final = 0.263954 1.42688e-11 Final line search alpha, max atom move = 1 1.42688e-11 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49732 | 0.49732 | 0.49732 | 0.0 | 83.20 Neigh | 0.022975 | 0.022975 | 0.022975 | 0.0 | 3.84 Comm | 0.018957 | 0.018957 | 0.018957 | 0.0 | 3.17 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.03 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.12 Other | | 0.05764 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 59 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 : 1454311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454311 -410.42497 -410.42497 11.229182 295.90215 -243.82565 -18.388956 -410.42497 0 1454400 -410.42506 -410.42506 -2.7999487 -4.260187 -9.5358552 5.396196 -410.42506 0 1454500 -410.42506 -410.42506 0.048764424 -0.36254797 -1.0991916 1.6080329 -410.42506 0 1454552 -410.42506 -410.42506 0.0041733172 0.0054978372 -0.0026899458 0.0097120601 -410.42506 0 Loop time of 0.182023 on 1 procs for 241 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 = -410.424967545 -410.425060653 -410.425060653 Force two-norm initial, final = 0.329183 1.69654e-05 Force max component initial, final = 0.253064 8.30625e-06 Final line search alpha, max atom move = 1 8.30625e-06 Iterations, force evaluations = 241 482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15414 | 0.15414 | 0.15414 | 0.0 | 84.68 Neigh | 0.0040722 | 0.0040722 | 0.0040722 | 0.0 | 2.24 Comm | 0.0057485 | 0.0057485 | 0.0057485 | 0.0 | 3.16 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.02 Modify | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.11 Other | | 0.01783 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1454552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454552 -410.40466 -410.40466 114.52162 257.49655 -204.71055 290.77886 -410.40466 0 1454600 -410.40513 -410.40513 37.423736 60.408486 37.28603 14.576691 -410.40513 0 1454700 -410.40514 -410.40514 0.53677641 0.73456232 1.3956767 -0.5199098 -410.40514 0 1454800 -410.40514 -410.40514 -0.27804325 -0.48453025 -0.17552686 -0.17407263 -410.40514 0 1454900 -410.40514 -410.40514 -0.00088168714 -0.0043718212 0.0038694122 -0.0021426524 -410.40514 0 1455000 -410.40514 -410.40514 -4.2340052e-06 -3.9689922e-07 2.7467848e-06 -1.5051901e-05 -410.40514 0 1455100 -410.40514 -410.40514 -2.673851e-07 -2.7736531e-07 -2.9260565e-07 -2.3218433e-07 -410.40514 0 1455165 -410.40514 -410.40514 -6.7815426e-09 -1.6052067e-09 -7.7630374e-09 -1.0976384e-08 -410.40514 0 Loop time of 0.495554 on 1 procs for 613 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.404659732 -410.405144506 -410.405144506 Force two-norm initial, final = 0.384642 1.40618e-11 Force max component initial, final = 0.248684 9.38691e-12 Final line search alpha, max atom move = 1 9.38691e-12 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41537 | 0.41537 | 0.41537 | 0.0 | 83.82 Neigh | 0.01509 | 0.01509 | 0.01509 | 0.0 | 3.05 Comm | 0.01578 | 0.01578 | 0.01578 | 0.0 | 3.18 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 0.13 Other | | 0.04854 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 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 : 1455165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455165 -410.35829 -410.35829 214.78715 193.81027 -152.14468 602.69587 -410.35829 0 1455200 -410.36005 -410.36005 -14.050679 -19.105727 -9.8857494 -13.160559 -410.36005 0 1455300 -410.36012 -410.36012 0.1137461 0.31774641 0.063805445 -0.04031356 -410.36012 0 1455400 -410.36012 -410.36012 0.014614582 0.022858638 0.0082617754 0.012723332 -410.36012 0 1455500 -410.36012 -410.36012 0.02406778 0.035241172 0.0077128119 0.029249357 -410.36012 0 1455600 -410.36012 -410.36012 2.6279547e-05 2.9120773e-05 2.3000877e-05 2.671699e-05 -410.36012 0 1455700 -410.36012 -410.36012 -5.1466766e-08 -2.9485004e-08 -1.7693374e-07 5.2018445e-08 -410.36012 0 1455742 -410.36012 -410.36012 5.4527568e-09 6.4759387e-09 3.8115052e-09 6.0708265e-09 -410.36012 0 Loop time of 0.435586 on 1 procs for 577 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.358286396 -410.360123309 -410.360123309 Force two-norm initial, final = 0.582878 9.3418e-12 Force max component initial, final = 0.515494 5.53971e-12 Final line search alpha, max atom move = 1 5.53971e-12 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3621 | 0.3621 | 0.3621 | 0.0 | 83.13 Neigh | 0.018711 | 0.018711 | 0.018711 | 0.0 | 4.30 Comm | 0.013834 | 0.013834 | 0.013834 | 0.0 | 3.18 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.11 Other | | 0.04034 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 1455742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455742 -410.28971 -410.28971 294.70259 112.30503 -96.130855 867.93359 -410.28971 0 1455800 -410.29332 -410.29332 -12.378702 -4.534151 -56.581655 23.979699 -410.29332 0 1455900 -410.29341 -410.29341 -1.9359796 -3.7702323 -2.1392608 0.10155428 -410.29341 0 1456000 -410.29341 -410.29341 -0.12098756 0.054310683 -0.45990654 0.042633172 -410.29341 0 1456100 -410.29341 -410.29341 -7.6400143e-06 0.00092174393 -0.00062647197 -0.00031819201 -410.29341 0 1456200 -410.29341 -410.29341 -1.6951204e-07 -1.5137477e-07 -1.9553088e-07 -1.6163048e-07 -410.29341 0 1456276 -410.29341 -410.29341 3.5341128e-08 6.3941505e-08 3.013926e-08 1.1942619e-08 -410.29341 0 Loop time of 0.413936 on 1 procs for 534 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 = -410.289713818 -410.293414958 -410.293414958 Force two-norm initial, final = 0.793974 6.28908e-11 Force max component initial, final = 0.74248 5.47159e-11 Final line search alpha, max atom move = 1 5.47159e-11 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34186 | 0.34186 | 0.34186 | 0.0 | 82.59 Neigh | 0.019854 | 0.019854 | 0.019854 | 0.0 | 4.80 Comm | 0.013359 | 0.013359 | 0.013359 | 0.0 | 3.23 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.11 Other | | 0.0383 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 1456276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456276 -410.20559 -410.20559 344.97045 24.830996 -46.6074 1056.6878 -410.20559 0 1456300 -410.21064 -410.21064 -39.990028 -52.030618 42.864508 -110.80397 -410.21064 0 1456400 -410.21094 -410.21094 1.957429 6.3868585 -8.7290613 8.2144898 -410.21094 0 1456500 -410.21096 -410.21096 0.034310798 0.3048335 0.05982038 -0.26172148 -410.21096 0 1456600 -410.21096 -410.21096 -0.59727176 -0.95696925 1.2613612 -2.0962072 -410.21096 0 1456700 -410.21096 -410.21096 0.1257365 0.26406154 -0.25875105 0.37189899 -410.21096 0 1456800 -410.21096 -410.21096 0.04004164 0.044645401 0.042613944 0.032865575 -410.21096 0 1456900 -410.21096 -410.21096 0.00066956924 0.00036451865 0.0017954402 -0.00015125119 -410.21096 0 1457000 -410.21096 -410.21096 9.7961371e-05 0.00010212961 9.4341023e-05 9.7413484e-05 -410.21096 0 1457100 -410.21096 -410.21096 -2.0316571e-08 5.826346e-08 -1.2814049e-07 8.9273179e-09 -410.21096 0 1457103 -410.21096 -410.21096 5.6360835e-08 -9.7261845e-08 4.5742383e-08 2.2060197e-07 -410.21096 0 Loop time of 0.694073 on 1 procs for 827 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 = -410.205585351 -410.210958947 -410.210958947 Force two-norm initial, final = 0.956707 2.12324e-10 Force max component initial, final = 0.904157 1.88722e-10 Final line search alpha, max atom move = 1 1.88722e-10 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55989 | 0.55989 | 0.55989 | 0.0 | 80.67 Neigh | 0.045349 | 0.045349 | 0.045349 | 0.0 | 6.53 Comm | 0.023268 | 0.023268 | 0.023268 | 0.0 | 3.35 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.03 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.10 Other | | 0.06468 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 108 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1457103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457103 -410.11308 -410.11308 366.00905 -57.15587 -12.097696 1167.2807 -410.11308 0 1457200 -410.11945 -410.11945 -10.523061 19.368022 -18.238958 -32.698247 -410.11945 0 1457300 -410.11948 -410.11948 0.95562541 1.5362447 0.73505531 0.59557624 -410.11948 0 1457400 -410.11948 -410.11948 -0.060676323 -0.071209753 -0.0031013645 -0.10771785 -410.11948 0 1457500 -410.11948 -410.11948 -0.03031649 -0.037236775 -0.017662603 -0.036050091 -410.11948 0 1457572 -410.11948 -410.11948 -8.3790366e-07 2.616057e-06 -3.0321949e-05 2.5192181e-05 -410.11948 0 Loop time of 0.380571 on 1 procs for 469 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 = -410.113075721 -410.119476378 -410.119476378 Force two-norm initial, final = 1.05728 3.49199e-08 Force max component initial, final = 0.99905 2.5959e-08 Final line search alpha, max atom move = 1 2.5959e-08 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30917 | 0.30917 | 0.30917 | 0.0 | 81.24 Neigh | 0.023462 | 0.023462 | 0.023462 | 0.0 | 6.16 Comm | 0.01256 | 0.01256 | 0.01256 | 0.0 | 3.30 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.12 Other | | 0.03486 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 1457572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457572 -410.01858 -410.01858 365.03417 -124.03712 3.5855537 1215.5541 -410.01858 0 1457600 -410.02495 -410.02495 148.2583 117.46606 325.62298 1.6858748 -410.02495 0 1457700 -410.02529 -410.02529 -3.9870211 -3.738323 -0.49451137 -7.728229 -410.02529 0 1457800 -410.02529 -410.02529 -0.64268488 -0.55456886 -1.6471139 0.27362812 -410.02529 0 1457900 -410.02529 -410.02529 -0.10080649 -0.025694405 -0.098645982 -0.17807907 -410.02529 0 1458000 -410.02529 -410.02529 0.12285907 0.12217982 0.33520866 -0.088811266 -410.02529 0 1458100 -410.02529 -410.02529 -0.0012152858 -0.0027518516 -0.0013840033 0.00048999749 -410.02529 0 1458200 -410.02529 -410.02529 0.0012963678 0.0020030627 0.0011864609 0.00069957981 -410.02529 0 1458300 -410.02529 -410.02529 2.6386266e-07 -1.0445962e-05 1.0224946e-05 1.0126036e-06 -410.02529 0 1458376 -410.02529 -410.02529 5.0727941e-09 5.7499405e-09 5.2968335e-09 4.1716083e-09 -410.02529 0 Loop time of 0.644258 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 = -410.018582101 -410.025289967 -410.025289967 Force two-norm initial, final = 1.10359 1.09171e-11 Force max component initial, final = 1.04066 4.92521e-12 Final line search alpha, max atom move = 1 4.92521e-12 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53516 | 0.53516 | 0.53516 | 0.0 | 83.07 Neigh | 0.025801 | 0.025801 | 0.025801 | 0.0 | 4.00 Comm | 0.020964 | 0.020964 | 0.020964 | 0.0 | 3.25 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.11 Other | | 0.06146 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 1458376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458376 -409.92738 -409.92738 351.77862 -164.63789 7.2656228 1212.7081 -409.92738 0 1458400 -409.93343 -409.93343 58.603074 27.002778 86.638324 62.16812 -409.93343 0 1458500 -409.93378 -409.93378 1.988696 0.15139469 8.1098893 -2.295196 -409.93378 0 1458600 -409.93379 -409.93379 0.13278512 -1.4178467 4.1681362 -2.3519341 -409.93379 0 1458700 -409.93379 -409.93379 -0.095922781 0.50245173 -1.5216765 0.7314564 -409.93379 0 1458800 -409.93379 -409.93379 0.15271804 0.40025562 0.19227739 -0.1343789 -409.93379 0 1458900 -409.93379 -409.93379 -0.00080345262 -0.0013614723 -0.00096658142 -8.2304147e-05 -409.93379 0 1459000 -409.93379 -409.93379 -0.0001119132 1.7256949e-05 -0.00033353161 -1.9464945e-05 -409.93379 0 1459100 -409.93379 -409.93379 -8.0572367e-06 -8.6554648e-06 -7.633973e-06 -7.8822723e-06 -409.93379 0 1459200 -409.93379 -409.93379 -2.9575781e-09 -1.9306411e-09 -8.3440357e-09 1.4019425e-09 -409.93379 0 1459212 -409.93379 -409.93379 1.0041347e-09 8.3551336e-11 1.6683875e-09 1.2604651e-09 -409.93379 0 Loop time of 0.675909 on 1 procs for 836 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 = -409.92738064 -409.933790679 -409.933790679 Force two-norm initial, final = 1.10238 2.25218e-12 Force max component initial, final = 1.03853 1.42913e-12 Final line search alpha, max atom move = 1 1.42913e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56763 | 0.56763 | 0.56763 | 0.0 | 83.98 Neigh | 0.019838 | 0.019838 | 0.019838 | 0.0 | 2.94 Comm | 0.021287 | 0.021287 | 0.021287 | 0.0 | 3.15 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 0.11 Other | | 0.06624 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 49 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1459212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459212 -409.84364 -409.84364 334.07095 -169.94958 11.258679 1160.9037 -409.84364 0 1459300 -409.8493 -409.8493 2.3778725 -2.8626863 -5.238924 15.235228 -409.8493 0 1459400 -409.84931 -409.84931 0.66119308 0.88572098 0.81880745 0.27905082 -409.84931 0 1459500 -409.84931 -409.84931 0.10555679 0.27931992 0.022580021 0.01477043 -409.84931 0 1459600 -409.84931 -409.84931 0.35942241 0.43238738 0.42331114 0.22256869 -409.84931 0 1459700 -409.84931 -409.84931 0.086955888 0.070641462 0.065830416 0.12439579 -409.84931 0 1459800 -409.84931 -409.84931 0.010574876 0.002705445 0.010277143 0.018742038 -409.84931 0 1459900 -409.84931 -409.84931 0.01161483 0.020172129 0.022709103 -0.0080367419 -409.84931 0 1460000 -409.84931 -409.84931 5.4856974e-07 1.0689697e-05 2.8249603e-05 -3.729359e-05 -409.84931 0 1460087 -409.84931 -409.84931 3.0093406e-09 2.1923904e-09 5.4845935e-09 1.3510378e-09 -409.84931 0 Loop time of 0.649239 on 1 procs for 875 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 = -409.843642438 -409.849308467 -409.849308467 Force two-norm initial, final = 1.05417 2.25377e-11 Force max component initial, final = 0.994458 4.89203e-12 Final line search alpha, max atom move = 1 4.89203e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54247 | 0.54247 | 0.54247 | 0.0 | 83.55 Neigh | 0.024526 | 0.024526 | 0.024526 | 0.0 | 3.78 Comm | 0.021503 | 0.021503 | 0.021503 | 0.0 | 3.31 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.11 Other | | 0.05993 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 1460087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460087 -409.77039 -409.77039 309.43494 -149.95043 17.210381 1061.0449 -409.77039 0 1460100 -409.77423 -409.77423 17.105139 117.82262 -21.449013 -45.058189 -409.77423 0 1460200 -409.775 -409.775 -1.4397612 -0.81550762 -1.887094 -1.6166821 -409.775 0 1460300 -409.775 -409.775 -3.7622907 -6.1836797 -3.6201959 -1.4829965 -409.775 0 1460400 -409.775 -409.775 -1.3707206 -1.3691547 -0.98514509 -1.7578618 -409.775 0 1460500 -409.775 -409.775 -1.1053106 -0.67524367 -1.0540952 -1.5865928 -409.775 0 1460600 -409.775 -409.775 0.010961464 -0.091607071 -0.099690493 0.22418196 -409.775 0 1460700 -409.775 -409.775 -1.3623473e-05 -0.00011635157 0.00011498626 -3.9505109e-05 -409.775 0 1460800 -409.775 -409.775 -5.8656405e-08 -2.7539211e-07 -2.5265634e-07 3.5207923e-07 -409.775 0 1460900 -409.775 -409.775 1.1204321e-08 1.1429316e-08 1.5943502e-08 6.2401442e-09 -409.775 0 1460919 -409.775 -409.775 -1.3819336e-08 -1.6305288e-08 -1.8929532e-08 -6.2231879e-09 -409.775 0 Loop time of 0.651416 on 1 procs for 832 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.770387634 -409.775003547 -409.775003547 Force two-norm initial, final = 0.961171 3.00869e-11 Force max component initial, final = 0.909184 1.62244e-11 Final line search alpha, max atom move = 1 1.62244e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54498 | 0.54498 | 0.54498 | 0.0 | 83.66 Neigh | 0.021837 | 0.021837 | 0.021837 | 0.0 | 3.35 Comm | 0.020991 | 0.020991 | 0.020991 | 0.0 | 3.22 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.03 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.11 Other | | 0.0627 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 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 : 1460919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460919 -409.70908 -409.70908 270.61133 -123.48493 16.757774 918.56114 -409.70908 0 1461000 -409.71245 -409.71245 -10.920449 -7.204764 -14.632248 -10.924335 -409.71245 0 1461100 -409.71249 -409.71249 -13.376267 -18.90426 -17.837824 -3.3867162 -409.71249 0 1461200 -409.71249 -409.71249 0.63862735 -0.53062191 0.057596449 2.3889075 -409.71249 0 1461300 -409.71249 -409.71249 -0.27596362 0.20929954 1.1739704 -2.2111608 -409.71249 0 1461400 -409.71249 -409.71249 -0.0098937511 -0.045380328 0.011134647 0.0045644272 -409.71249 0 1461477 -409.71249 -409.71249 0.00079802894 0.0020690795 0.00010361463 0.00022139267 -409.71249 0 Loop time of 0.442717 on 1 procs for 558 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 = -409.709080574 -409.712494769 -409.712494769 Force two-norm initial, final = 0.830537 1.86602e-06 Force max component initial, final = 0.787315 1.77411e-06 Final line search alpha, max atom move = 1 1.77411e-06 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35891 | 0.35891 | 0.35891 | 0.0 | 81.07 Neigh | 0.027636 | 0.027636 | 0.027636 | 0.0 | 6.24 Comm | 0.014734 | 0.014734 | 0.014734 | 0.0 | 3.33 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.11 Other | | 0.04083 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 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 : 1461477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461477 -409.65964 -409.65964 220.96204 -95.345221 7.8856048 750.34573 -409.65964 0 1461500 -409.66167 -409.66167 -28.071461 -31.421186 -51.042074 -1.7511227 -409.66167 0 1461600 -409.66191 -409.66191 1.0952517 0.48534899 1.5786481 1.2217579 -409.66191 0 1461700 -409.66191 -409.66191 0.54531783 -0.13488685 1.4396083 0.33123206 -409.66191 0 1461800 -409.66191 -409.66191 0.05814291 0.092295389 0.026528201 0.055605141 -409.66191 0 1461900 -409.66191 -409.66191 -0.064402533 -0.061414054 -0.073216011 -0.058577535 -409.66191 0 1462000 -409.66191 -409.66191 -0.0088727144 -0.016050458 -0.019606419 0.0090387336 -409.66191 0 1462100 -409.66191 -409.66191 0.00091363204 0.0022394453 -0.00060364828 0.0011050991 -409.66191 0 1462200 -409.66191 -409.66191 9.336568e-08 -3.8868245e-05 3.8715817e-05 4.3252497e-07 -409.66191 0 1462300 -409.66191 -409.66191 -3.0203443e-08 -6.8795885e-08 -2.1785932e-07 1.9604488e-07 -409.66191 0 1462381 -409.66191 -409.66191 5.384519e-09 1.4387161e-08 3.9400573e-09 -2.1736616e-09 -409.66191 0 Loop time of 0.671074 on 1 procs for 904 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.659638711 -409.661908453 -409.661908453 Force two-norm initial, final = 0.677475 1.73315e-11 Force max component initial, final = 0.643296 1.23382e-11 Final line search alpha, max atom move = 1 1.23382e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5691 | 0.5691 | 0.5691 | 0.0 | 84.80 Neigh | 0.015111 | 0.015111 | 0.015111 | 0.0 | 2.25 Comm | 0.021456 | 0.021456 | 0.021456 | 0.0 | 3.20 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.03 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.12 Other | | 0.06447 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 1462381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462381 -409.62151 -409.62151 171.4513 -58.514969 -1.5281471 574.39702 -409.62151 0 1462400 -409.62272 -409.62272 76.462144 -42.141815 60.513869 211.01438 -409.62272 0 1462500 -409.62284 -409.62284 -2.5185286 -1.4791955 -4.728542 -1.3478482 -409.62284 0 1462600 -409.62284 -409.62284 -0.80864369 -0.77320789 -0.25256056 -1.4001626 -409.62284 0 1462700 -409.62284 -409.62284 -1.2710006 -1.3552683 -2.5824948 0.12476136 -409.62284 0 1462800 -409.62284 -409.62284 0.58273972 0.34630967 0.92447998 0.4774295 -409.62284 0 1462900 -409.62284 -409.62284 0.033910637 0.12340577 -0.04207254 0.020398679 -409.62284 0 1463000 -409.62284 -409.62284 6.1254291e-05 0.010222676 -0.0038192283 -0.0062196847 -409.62284 0 1463100 -409.62284 -409.62284 0.00089798544 0.00142543 0.00135321 -8.4683645e-05 -409.62284 0 1463200 -409.62284 -409.62284 2.5885346e-07 3.8051379e-07 1.2472549e-07 2.713211e-07 -409.62284 0 1463239 -409.62284 -409.62284 6.7688866e-08 6.520742e-08 7.6140039e-08 6.1719138e-08 -409.62284 0 Loop time of 0.668094 on 1 procs for 858 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.621508338 -409.622843637 -409.622843637 Force two-norm initial, final = 0.517205 1.02675e-10 Force max component initial, final = 0.492551 6.53017e-11 Final line search alpha, max atom move = 1 6.53017e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55957 | 0.55957 | 0.55957 | 0.0 | 83.76 Neigh | 0.021476 | 0.021476 | 0.021476 | 0.0 | 3.21 Comm | 0.021425 | 0.021425 | 0.021425 | 0.0 | 3.21 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.11 Other | | 0.06475 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 1463239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463239 -409.59475 -409.59475 123.42304 -20.997893 -5.7283999 396.99542 -409.59475 0 1463300 -409.59539 -409.59539 -8.3066928 5.9432195 9.1917448 -40.055042 -409.59539 0 1463400 -409.5954 -409.5954 0.11624012 -0.61731085 0.81357763 0.15245357 -409.5954 0 1463500 -409.5954 -409.5954 0.0026509867 0.24113113 -0.26383293 0.030654762 -409.5954 0 1463600 -409.5954 -409.5954 0.00044670004 0.00044828198 0.00032358208 0.00056823606 -409.5954 0 1463621 -409.5954 -409.5954 0.00027336995 0.00031763459 0.0011042877 -0.00060181241 -409.5954 0 Loop time of 0.307107 on 1 procs for 382 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 = -409.594752139 -409.59539796 -409.59539796 Force two-norm initial, final = 0.356357 1.7774e-06 Force max component initial, final = 0.340482 9.47213e-07 Final line search alpha, max atom move = 1 9.47213e-07 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24889 | 0.24889 | 0.24889 | 0.0 | 81.04 Neigh | 0.018632 | 0.018632 | 0.018632 | 0.0 | 6.07 Comm | 0.010058 | 0.010058 | 0.010058 | 0.0 | 3.28 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.13 Other | | 0.02907 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1463621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463621 -409.5802 -409.5802 71.255506 2.4678404 -7.0160411 218.31472 -409.5802 0 1463700 -409.5804 -409.5804 0.039515195 0.32670657 0.48145003 -0.68961102 -409.5804 0 1463800 -409.5804 -409.5804 0.21467065 0.49055901 0.16938533 -0.015932387 -409.5804 0 1463900 -409.5804 -409.5804 0.24654604 0.44103123 0.0052304683 0.29337641 -409.5804 0 1464000 -409.5804 -409.5804 -0.00059761201 -0.01352736 0.0084370442 0.0032974799 -409.5804 0 1464100 -409.5804 -409.5804 5.527098e-05 0.00028782693 -0.00023492686 0.00011291287 -409.5804 0 1464200 -409.5804 -409.5804 1.6190873e-06 2.7669366e-06 8.2315141e-07 1.267174e-06 -409.5804 0 1464294 -409.5804 -409.5804 2.005028e-08 4.1381283e-08 3.0533543e-08 -1.1763987e-08 -409.5804 0 Loop time of 0.517183 on 1 procs for 673 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.580197025 -409.580397696 -409.580397696 Force two-norm initial, final = 0.195915 5.85415e-11 Force max component initial, final = 0.187259 3.5497e-11 Final line search alpha, max atom move = 1 3.5497e-11 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43869 | 0.43869 | 0.43869 | 0.0 | 84.82 Neigh | 0.010705 | 0.010705 | 0.010705 | 0.0 | 2.07 Comm | 0.016114 | 0.016114 | 0.016114 | 0.0 | 3.12 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.12 Other | | 0.05095 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1464294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464294 -409.5787 -409.5787 15.809247 15.009699 -8.4007728 40.818816 -409.5787 0 1464300 -409.57871 -409.57871 2.2413219 5.8324329 4.2287117 -3.3371788 -409.57871 0 1464400 -409.57872 -409.57872 -0.39803595 -0.61202551 0.10556701 -0.68764936 -409.57872 0 1464500 -409.57872 -409.57872 -0.30384119 -0.32737338 -0.27811247 -0.30603771 -409.57872 0 1464600 -409.57872 -409.57872 -0.07372684 -0.017890541 -0.20144269 -0.0018472851 -409.57872 0 1464700 -409.57872 -409.57872 0.0077512516 0.007707575 0.0089544307 0.0065917492 -409.57872 0 1464800 -409.57872 -409.57872 -6.0956707e-05 6.6596803e-05 -0.00018698241 -6.2484509e-05 -409.57872 0 1464900 -409.57872 -409.57872 -3.4204717e-07 -3.4722338e-06 2.2915899e-06 1.5450243e-07 -409.57872 0 1465000 -409.57872 -409.57872 -6.413992e-10 3.7272865e-09 2.8876958e-09 -8.5391799e-09 -409.57872 0 1465001 -409.57872 -409.57872 3.822354e-10 -2.7449571e-09 -1.5622144e-09 5.4538777e-09 -409.57872 0 Loop time of 0.514445 on 1 procs for 707 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.578703346 -409.578718259 -409.578718259 Force two-norm initial, final = 0.0410283 8.63067e-12 Force max component initial, final = 0.0350146 4.67836e-12 Final line search alpha, max atom move = 1 4.67836e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44422 | 0.44422 | 0.44422 | 0.0 | 86.35 Neigh | 0.0024967 | 0.0024967 | 0.0024967 | 0.0 | 0.49 Comm | 0.015833 | 0.015833 | 0.015833 | 0.0 | 3.08 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.03 Modify | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.12 Other | | 0.05113 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1465001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465001 -409.59024 -409.59024 -40.081461 22.276718 -9.3513785 -133.16972 -409.59024 0 1465100 -409.59033 -409.59033 -1.334958 -3.8466872 0.68301566 -0.84120256 -409.59033 0 1465200 -409.59033 -409.59033 -0.34799488 0.3393695 -1.713994 0.33063983 -409.59033 0 1465300 -409.59033 -409.59033 1.2900707 2.1049663 1.1710935 0.5941522 -409.59033 0 1465400 -409.59033 -409.59033 -0.16909294 -0.22159856 -0.010043074 -0.27563719 -409.59033 0 1465500 -409.59033 -409.59033 0.00026725217 -0.0002471586 0.00019462466 0.00085429046 -409.59033 0 1465572 -409.59033 -409.59033 0.00014294119 0.00013975429 7.7410795e-05 0.0002116585 -409.59033 0 Loop time of 0.427298 on 1 procs for 571 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.590239304 -409.590332761 -409.590332761 Force two-norm initial, final = 0.122796 3.76331e-07 Force max component initial, final = 0.114235 1.81566e-07 Final line search alpha, max atom move = 1 1.81566e-07 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36161 | 0.36161 | 0.36161 | 0.0 | 84.63 Neigh | 0.010135 | 0.010135 | 0.010135 | 0.0 | 2.37 Comm | 0.01333 | 0.01333 | 0.01333 | 0.0 | 3.12 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.14 Other | | 0.04153 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 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 : 1465572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465572 -409.61377 -409.61377 -93.325874 32.290395 -8.2929072 -303.97511 -409.61377 0 1465600 -409.61417 -409.61417 13.704725 19.317201 3.5644214 18.232554 -409.61417 0 1465700 -409.61419 -409.61419 7.6498705 10.087084 5.7667559 7.0957713 -409.61419 0 1465800 -409.6142 -409.6142 -0.4564753 0.065713815 -1.4390658 0.0039260746 -409.6142 0 1465900 -409.6142 -409.6142 0.074864493 0.40659317 -0.0557832 -0.12621649 -409.6142 0 1466000 -409.6142 -409.6142 0.34938109 0.38665023 0.2968824 0.36461064 -409.6142 0 1466100 -409.6142 -409.6142 0.004653798 0.0033991556 0.0019827738 0.0085794647 -409.6142 0 1466200 -409.6142 -409.6142 0.0014741502 -0.00048337072 0.0024267811 0.0024790403 -409.6142 0 1466300 -409.6142 -409.6142 1.0332277e-06 -0.00010085858 -0.00011233743 0.00021629569 -409.6142 0 1466400 -409.6142 -409.6142 -4.4237679e-09 2.9159723e-08 -3.5631003e-08 -6.8000235e-09 -409.6142 0 1466457 -409.6142 -409.6142 1.6196022e-08 5.6415654e-08 1.8840871e-08 -2.666846e-08 -409.6142 0 Loop time of 0.671149 on 1 procs for 885 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.613770369 -409.614195263 -409.614195263 Force two-norm initial, final = 0.2753 5.60979e-11 Force max component initial, final = 0.260745 4.83867e-11 Final line search alpha, max atom move = 1 4.83867e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56607 | 0.56607 | 0.56607 | 0.0 | 84.34 Neigh | 0.016357 | 0.016357 | 0.016357 | 0.0 | 2.44 Comm | 0.021463 | 0.021463 | 0.021463 | 0.0 | 3.20 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 0.12 Other | | 0.06629 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15593 ave 15593 max 15593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15593 Ave neighs/atom = 134.422 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 : 1466457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466457 -409.64822 -409.64822 -143.05292 54.673112 -8.0425433 -475.78932 -409.64822 0 1466500 -409.64918 -409.64918 -4.3800554 -12.187192 -3.7806739 2.8276997 -409.64918 0 1466600 -409.64922 -409.64922 -0.7714729 0.44846379 -0.60180173 -2.1610808 -409.64922 0 1466700 -409.64922 -409.64922 -0.55624321 -1.7021611 2.0154671 -1.9820355 -409.64922 0 1466800 -409.64922 -409.64922 -0.19201555 -0.52537096 0.25374468 -0.30442036 -409.64922 0 1466900 -409.64922 -409.64922 0.073741544 0.062617222 0.093681271 0.064926139 -409.64922 0 1467000 -409.64922 -409.64922 4.8606077e-05 0.00062013163 -0.001044594 0.00057028061 -409.64922 0 1467100 -409.64922 -409.64922 9.1162618e-06 -8.2938314e-05 -1.2124925e-05 0.00012241202 -409.64922 0 1467200 -409.64922 -409.64922 -1.2883936e-07 -4.2035494e-07 -2.7936748e-07 3.1320434e-07 -409.64922 0 1467300 -409.64922 -409.64922 1.4226049e-09 1.1180464e-09 1.8047685e-09 1.3449997e-09 -409.64922 0 1467327 -409.64922 -409.64922 1.1484597e-09 3.2666331e-09 -3.7308398e-10 5.5183013e-10 -409.64922 0 Loop time of 0.65371 on 1 procs for 870 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 = -409.648217447 -409.649220502 -409.649220502 Force two-norm initial, final = 0.429672 3.37573e-12 Force max component initial, final = 0.408088 2.80128e-12 Final line search alpha, max atom move = 1 2.80128e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53966 | 0.53966 | 0.53966 | 0.0 | 82.55 Neigh | 0.029711 | 0.029711 | 0.029711 | 0.0 | 4.54 Comm | 0.021519 | 0.021519 | 0.021519 | 0.0 | 3.29 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.11 Other | | 0.06195 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 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 : 1467327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467327 -409.69344 -409.69344 -195.57639 80.728456 -12.929014 -654.52862 -409.69344 0 1467400 -409.69528 -409.69528 2.1814777 25.996059 -16.686665 -2.7649615 -409.69528 0 1467500 -409.6953 -409.6953 0.12542137 -0.62769195 0.5573833 0.44657276 -409.6953 0 1467600 -409.6953 -409.6953 0.01802331 -0.11729554 -0.11651899 0.28788446 -409.6953 0 1467700 -409.6953 -409.6953 0.0035899277 0.0020221123 -0.00075688328 0.0095045541 -409.6953 0 1467800 -409.6953 -409.6953 7.0123323e-07 6.7610106e-07 8.1210137e-07 6.1549725e-07 -409.6953 0 1467900 -409.6953 -409.6953 7.4170563e-09 3.8205006e-09 5.3099286e-09 1.312074e-08 -409.6953 0 1467932 -409.6953 -409.6953 6.8112218e-09 8.5584668e-09 1.0720507e-08 1.1546921e-09 -409.6953 0 Loop time of 0.468156 on 1 procs for 605 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 = -409.693439636 -409.695297504 -409.695297504 Force two-norm initial, final = 0.589932 1.59834e-11 Force max component initial, final = 0.561316 9.19207e-12 Final line search alpha, max atom move = 1 9.19207e-12 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38885 | 0.38885 | 0.38885 | 0.0 | 83.06 Neigh | 0.017758 | 0.017758 | 0.017758 | 0.0 | 3.79 Comm | 0.015281 | 0.015281 | 0.015281 | 0.0 | 3.26 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.03 Modify | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.11 Other | | 0.04561 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1467932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467932 -409.75036 -409.75036 -253.83844 95.472714 -22.15194 -834.83608 -409.75036 0 1468000 -409.75333 -409.75333 0.47370382 1.3389377 1.4683607 -1.386187 -409.75333 0 1468100 -409.75336 -409.75336 -3.8927372 -6.6492973 0.56582301 -5.5947372 -409.75336 0 1468200 -409.75336 -409.75336 0.0041748743 0.040161033 -0.045254657 0.017618246 -409.75336 0 1468300 -409.75336 -409.75336 -0.0001626317 -0.0042112331 0.004116448 -0.00039311008 -409.75336 0 1468400 -409.75336 -409.75336 -1.3316328e-07 -3.8229844e-06 6.850762e-06 -3.4272674e-06 -409.75336 0 1468433 -409.75336 -409.75336 -2.1862217e-09 1.1651315e-09 -1.8731341e-10 -7.5364832e-09 -409.75336 0 Loop time of 0.401991 on 1 procs for 501 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 = -409.750363017 -409.753361764 -409.753361764 Force two-norm initial, final = 0.750374 8.22211e-12 Force max component initial, final = 0.715807 6.46258e-12 Final line search alpha, max atom move = 1 6.46258e-12 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32862 | 0.32862 | 0.32862 | 0.0 | 81.75 Neigh | 0.020625 | 0.020625 | 0.020625 | 0.0 | 5.13 Comm | 0.013294 | 0.013294 | 0.013294 | 0.0 | 3.31 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.11 Other | | 0.0389 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 1468433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468433 -409.82004 -409.82004 -304.60215 106.65334 -27.728689 -992.7311 -409.82004 0 1468500 -409.82425 -409.82425 7.1707498 30.01376 32.387277 -40.888788 -409.82425 0 1468600 -409.82431 -409.82431 -1.7623112 -1.3019249 -5.1964843 1.2114756 -409.82431 0 1468700 -409.82431 -409.82431 -0.096965071 0.91136263 -0.76421149 -0.43804635 -409.82431 0 1468800 -409.82431 -409.82431 -0.0084447656 -0.0071777481 -0.0093695952 -0.0087869535 -409.82431 0 1468900 -409.82431 -409.82431 -2.9285538e-05 -0.00041651747 0.00039577173 -6.7110874e-05 -409.82431 0 1469000 -409.82431 -409.82431 -4.6400547e-07 -5.124127e-07 -3.8036627e-07 -4.9923746e-07 -409.82431 0 1469100 -409.82431 -409.82431 2.1462247e-09 4.9581928e-09 6.3201306e-09 -4.8396493e-09 -409.82431 0 1469125 -409.82431 -409.82431 -8.3786623e-10 -1.1952823e-08 4.0562748e-09 5.3829492e-09 -409.82431 0 Loop time of 0.533027 on 1 procs for 692 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 = -409.820036304 -409.824311231 -409.824311231 Force two-norm initial, final = 0.891276 1.32583e-11 Force max component initial, final = 0.850974 1.02415e-11 Final line search alpha, max atom move = 1 1.02415e-11 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43809 | 0.43809 | 0.43809 | 0.0 | 82.19 Neigh | 0.024849 | 0.024849 | 0.024849 | 0.0 | 4.66 Comm | 0.017791 | 0.017791 | 0.017791 | 0.0 | 3.34 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.03 Modify | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.11 Other | | 0.05156 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 1469125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469125 -409.90218 -409.90218 -335.57092 121.7123 -25.058221 -1103.3668 -409.90218 0 1469200 -409.90749 -409.90749 -0.53792965 8.2045239 -22.81178 12.993468 -409.90749 0 1469300 -409.90759 -409.90759 -0.92826245 -1.987001 -0.30389034 -0.49389601 -409.90759 0 1469400 -409.90759 -409.90759 -0.27268401 -0.65247355 -1.0417307 0.87615219 -409.90759 0 1469500 -409.90759 -409.90759 0.13789127 0.14016998 0.14398192 0.1295219 -409.90759 0 1469600 -409.90759 -409.90759 -0.033327705 -0.080579356 -0.0049338291 -0.014469931 -409.90759 0 1469700 -409.90759 -409.90759 1.8886085e-06 2.5397362e-05 -2.4437439e-05 4.7059022e-06 -409.90759 0 1469800 -409.90759 -409.90759 5.862695e-09 -7.9129071e-08 -2.8220528e-09 9.9539209e-08 -409.90759 0 1469821 -409.90759 -409.90759 1.0486207e-07 3.1812388e-07 -5.6739933e-08 5.3202271e-08 -409.90759 0 Loop time of 0.543063 on 1 procs for 696 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 = -409.902175632 -409.907591163 -409.907591163 Force two-norm initial, final = 0.991818 3.38284e-10 Force max component initial, final = 0.945527 2.72478e-10 Final line search alpha, max atom move = 1 2.72478e-10 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44024 | 0.44024 | 0.44024 | 0.0 | 81.07 Neigh | 0.031755 | 0.031755 | 0.031755 | 0.0 | 5.85 Comm | 0.018198 | 0.018198 | 0.018198 | 0.0 | 3.35 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.02 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.12 Other | | 0.05211 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1469821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469821 -409.9945 -409.9945 -350.62419 127.6331 -19.30557 -1160.2001 -409.9945 0 1469900 -410.00071 -410.00071 -7.1025244 -3.0927832 -10.568958 -7.6458319 -410.00071 0 1470000 -410.00073 -410.00073 -3.6854582 -9.578232 -0.19854535 -1.2795973 -410.00073 0 1470100 -410.00073 -410.00073 -1.172963 -1.6681483 -0.88540415 -0.96533655 -410.00073 0 1470200 -410.00073 -410.00073 -0.50623063 -0.057356898 -2.063948 0.60261295 -410.00073 0 1470300 -410.00073 -410.00073 -0.12978674 -0.18279737 -0.083703641 -0.1228592 -410.00073 0 1470400 -410.00073 -410.00073 -0.024065702 -0.041516977 0.0075404495 -0.038220576 -410.00073 0 1470482 -410.00073 -410.00073 -0.00060499207 -0.0027488276 0.00086072717 7.3124217e-05 -410.00073 0 Loop time of 0.481648 on 1 procs for 661 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 = -409.994499589 -410.000733111 -410.000733111 Force two-norm initial, final = 1.04511 3.47081e-06 Force max component initial, final = 0.993908 2.35357e-06 Final line search alpha, max atom move = 1 2.35357e-06 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39793 | 0.39793 | 0.39793 | 0.0 | 82.62 Neigh | 0.021621 | 0.021621 | 0.021621 | 0.0 | 4.49 Comm | 0.015827 | 0.015827 | 0.015827 | 0.0 | 3.29 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 0.11 Other | | 0.04563 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1470482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470482 -410.09316 -410.09316 -359.82102 105.04597 -15.619325 -1168.8897 -410.09316 0 1470500 -410.09903 -410.09903 -9.8893876 -47.898388 -0.10983157 18.340057 -410.09903 0 1470600 -410.09978 -410.09978 -11.121412 -5.8476163 -16.124797 -11.391821 -410.09978 0 1470700 -410.0998 -410.0998 4.6273206 5.5254832 3.2543867 5.1020918 -410.0998 0 1470800 -410.0998 -410.0998 0.017260966 0.22728363 0.16509248 -0.34059321 -410.0998 0 1470900 -410.0998 -410.0998 0.00012857359 -0.00070353369 -0.00075437414 0.0018436286 -410.0998 0 1471000 -410.0998 -410.0998 1.0250526e-05 1.2160367e-05 5.8876085e-06 1.2703604e-05 -410.0998 0 1471100 -410.0998 -410.0998 1.4043429e-09 5.0807392e-09 -9.88456e-10 1.2074555e-10 -410.0998 0 1471124 -410.0998 -410.0998 4.8783038e-10 3.1182543e-09 -1.9350087e-10 -1.4612622e-09 -410.0998 0 Loop time of 0.51374 on 1 procs for 642 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 = -410.093160521 -410.099797077 -410.099797077 Force two-norm initial, final = 1.05392 1.56685e-11 Force max component initial, final = 1.00103 3.38911e-12 Final line search alpha, max atom move = 1 3.38911e-12 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40849 | 0.40849 | 0.40849 | 0.0 | 79.51 Neigh | 0.038342 | 0.038342 | 0.038342 | 0.0 | 7.46 Comm | 0.017632 | 0.017632 | 0.017632 | 0.0 | 3.43 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 0.11 Other | | 0.04859 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1471124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471124 -410.19309 -410.19309 -357.9724 59.622304 -6.3777994 -1127.1617 -410.19309 0 1471200 -410.19951 -410.19951 -8.347762 -47.345209 30.924233 -8.6223098 -410.19951 0 1471300 -410.19956 -410.19956 0.41207781 0.61353446 0.11700767 0.5056913 -410.19956 0 1471400 -410.19956 -410.19956 -0.77881231 -0.68469241 -0.21754611 -1.4341984 -410.19956 0 1471500 -410.19956 -410.19956 0.0052415872 0.018993687 0.030737859 -0.034006785 -410.19956 0 1471600 -410.19956 -410.19956 -0.046178272 -0.036731169 -0.050958972 -0.050844676 -410.19956 0 1471700 -410.19956 -410.19956 1.1916171e-05 -0.00027856448 0.00070937776 -0.00039506477 -410.19956 0 1471800 -410.19956 -410.19956 2.1470242e-05 2.4437241e-05 3.3143073e-05 6.8304125e-06 -410.19956 0 1471900 -410.19956 -410.19956 5.1148491e-08 1.4128498e-09 -2.3701687e-07 3.890495e-07 -410.19956 0 1471929 -410.19956 -410.19956 -1.9384253e-08 -1.5334954e-08 -1.8730794e-08 -2.4087013e-08 -410.19956 0 Loop time of 0.635503 on 1 procs for 805 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 = -410.193089201 -410.199556212 -410.199556212 Force two-norm initial, final = 1.01656 3.76145e-11 Force max component initial, final = 0.964981 2.06256e-11 Final line search alpha, max atom move = 1 2.06256e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51652 | 0.51652 | 0.51652 | 0.0 | 81.28 Neigh | 0.030297 | 0.030297 | 0.030297 | 0.0 | 4.77 Comm | 0.019983 | 0.019983 | 0.019983 | 0.0 | 3.14 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00067019 | 0.00067019 | 0.00067019 | 0.0 | 0.11 Other | | 0.06789 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 1471929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471929 -410.28781 -410.28781 -334.20994 4.9626285 18.931002 -1026.5234 -410.28781 0 1472000 -410.29331 -410.29331 5.675822 4.6538282 8.3525196 4.0211181 -410.29331 0 1472100 -410.29339 -410.29339 -1.360132 1.6167199 -0.37853467 -5.3185812 -410.29339 0 1472200 -410.29339 -410.29339 -0.56901756 -1.1581167 -1.7039165 1.1549806 -410.29339 0 1472300 -410.29339 -410.29339 -0.0030332291 -0.0070662716 -0.021676834 0.019643419 -410.29339 0 1472400 -410.29339 -410.29339 0.00036643162 0.00034750582 0.00036662381 0.00038516522 -410.29339 0 1472500 -410.29339 -410.29339 1.3004791e-08 3.6282139e-07 -8.2916666e-08 -2.4089035e-07 -410.29339 0 1472600 -410.29339 -410.29339 1.9855033e-08 1.6563393e-08 1.5849128e-08 2.7152577e-08 -410.29339 0 1472700 -410.29339 -410.29339 5.428579e-10 1.1257648e-09 8.3742011e-10 -3.3461121e-10 -410.29339 0 1472713 -410.29339 -410.29339 -6.5154612e-09 1.6250054e-09 -5.9394382e-09 -1.5231951e-08 -410.29339 0 Loop time of 0.672973 on 1 procs for 784 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 = -410.287810123 -410.293388862 -410.293388862 Force two-norm initial, final = 0.926752 1.42012e-11 Force max component initial, final = 0.878554 1.3039e-11 Final line search alpha, max atom move = 1 1.3039e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56494 | 0.56494 | 0.56494 | 0.0 | 83.95 Neigh | 0.027018 | 0.027018 | 0.027018 | 0.0 | 4.01 Comm | 0.020316 | 0.020316 | 0.020316 | 0.0 | 3.02 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.0007205 | 0.0007205 | 0.0007205 | 0.0 | 0.11 Other | | 0.05981 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 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 : 1472713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472713 -410.36969 -410.36969 -283.60239 -55.656612 62.368141 -857.5187 -410.36969 0 1472800 -410.37369 -410.37369 -50.720507 -41.379733 -34.148554 -76.633234 -410.37369 0 1472900 -410.3737 -410.3737 0.83346778 0.10830191 0.30511202 2.0869894 -410.3737 0 1473000 -410.3737 -410.3737 0.32539015 -0.043935511 0.82679405 0.19331192 -410.3737 0 1473100 -410.3737 -410.3737 -0.0026401543 -0.0026124835 -0.002212793 -0.0030951864 -410.3737 0 1473200 -410.3737 -410.3737 -7.3430446e-07 -5.391635e-06 2.4226788e-06 7.6604275e-07 -410.3737 0 1473300 -410.3737 -410.3737 2.6918966e-08 -1.530343e-07 -1.6496112e-07 3.9875231e-07 -410.3737 0 1473381 -410.3737 -410.3737 -4.553817e-10 -1.012565e-09 8.7794354e-10 -1.2315236e-09 -410.3737 0 Loop time of 0.508552 on 1 procs for 668 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.36968678 -410.373704307 -410.373704307 Force two-norm initial, final = 0.778713 5.80224e-12 Force max component initial, final = 0.733707 1.56723e-12 Final line search alpha, max atom move = 1 1.56723e-12 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41854 | 0.41854 | 0.41854 | 0.0 | 82.30 Neigh | 0.022774 | 0.022774 | 0.022774 | 0.0 | 4.48 Comm | 0.017098 | 0.017098 | 0.017098 | 0.0 | 3.36 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.12 Other | | 0.04944 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 1473381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473381 -410.4311 -410.4311 -206.81756 -121.62203 119.19949 -618.03014 -410.4311 0 1473400 -410.43303 -410.43303 -32.51741 -32.344426 -60.906464 -4.3013409 -410.43303 0 1473500 -410.43324 -410.43324 2.4930675 10.281937 -5.1187581 2.3160239 -410.43324 0 1473600 -410.43327 -410.43327 6.0375293 4.9272599 2.9193492 10.265979 -410.43327 0 1473700 -410.43327 -410.43327 0.89767737 0.48120201 0.81142502 1.4004051 -410.43327 0 1473800 -410.43327 -410.43327 -0.016088879 -0.013332938 0.11513219 -0.15006589 -410.43327 0 1473900 -410.43327 -410.43327 0.00011440908 -0.027893299 0.042823716 -0.01458719 -410.43327 0 1474000 -410.43327 -410.43327 -1.8672608e-05 -0.00012582748 0.0002575961 -0.00018778644 -410.43327 0 1474100 -410.43327 -410.43327 -6.2534795e-05 -8.4949584e-05 -7.4982334e-05 -2.7672467e-05 -410.43327 0 1474138 -410.43327 -410.43327 -3.4575401e-08 -9.9536637e-08 3.607342e-08 -4.0262988e-08 -410.43327 0 Loop time of 0.583935 on 1 procs for 757 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 = -410.431102363 -410.43326782 -410.43326782 Force two-norm initial, final = 0.578899 1.87468e-09 Force max component initial, final = 0.528675 3.68493e-10 Final line search alpha, max atom move = 1 3.68493e-10 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47461 | 0.47461 | 0.47461 | 0.0 | 81.28 Neigh | 0.032735 | 0.032735 | 0.032735 | 0.0 | 5.61 Comm | 0.019815 | 0.019815 | 0.019815 | 0.0 | 3.39 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.03 Modify | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.11 Other | | 0.05597 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 1474138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474138 -410.46647 -410.46647 -112.37577 -188.67867 180.12456 -328.57321 -410.46647 0 1474200 -410.46715 -410.46715 -1.3014478 -1.4132269 -1.4939492 -0.99716737 -410.46715 0 1474300 -410.46716 -410.46716 -0.42726952 -0.29027864 0.014288593 -1.0058185 -410.46716 0 1474400 -410.46716 -410.46716 -0.60803313 0.065546262 -0.92057368 -0.96907196 -410.46716 0 1474500 -410.46716 -410.46716 -0.155749 -0.18688108 -0.14282553 -0.13754039 -410.46716 0 1474600 -410.46716 -410.46716 -0.0016214306 -0.00164953 -0.0015936573 -0.0016211045 -410.46716 0 1474652 -410.46716 -410.46716 4.0077435e-06 -2.8903612e-05 -1.7021107e-05 5.794795e-05 -410.46716 0 Loop time of 0.404919 on 1 procs for 514 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 = -410.466470187 -410.467155913 -410.467155913 Force two-norm initial, final = 0.373827 1.63908e-07 Force max component initial, final = 0.281022 4.95655e-08 Final line search alpha, max atom move = 1 4.95655e-08 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33544 | 0.33544 | 0.33544 | 0.0 | 82.84 Neigh | 0.015252 | 0.015252 | 0.015252 | 0.0 | 3.77 Comm | 0.013241 | 0.013241 | 0.013241 | 0.0 | 3.27 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.12 Other | | 0.04041 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 1474652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474652 -410.47428 -410.47428 -17.242501 -250.79603 233.32231 -34.253779 -410.47428 0 1474700 -410.47437 -410.47437 0.19398123 -0.41680209 0.36132434 0.63742144 -410.47437 0 1474800 -410.47437 -410.47437 0.27299056 -0.93443995 1.0034904 0.74992128 -410.47437 0 1474900 -410.47437 -410.47437 0.26309374 0.3190231 0.37148298 0.098775156 -410.47437 0 1475000 -410.47437 -410.47437 0.063224223 0.17671982 0.19254058 -0.17958773 -410.47437 0 1475100 -410.47437 -410.47437 0.00042938816 0.00026892661 0.00014272758 0.00087651029 -410.47437 0 1475200 -410.47437 -410.47437 -3.9801972e-06 -4.6195241e-06 -5.1337602e-06 -2.1873072e-06 -410.47437 0 1475300 -410.47437 -410.47437 -2.4452447e-10 8.9496434e-09 1.4789589e-08 -2.4472806e-08 -410.47437 0 1475334 -410.47437 -410.47437 -1.8492238e-08 -1.3112084e-08 -2.3133204e-08 -1.9231428e-08 -410.47437 0 Loop time of 0.487363 on 1 procs for 682 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 = -410.474284717 -410.474369794 -410.474369794 Force two-norm initial, final = 0.295739 3.34113e-11 Force max component initial, final = 0.214482 1.97794e-11 Final line search alpha, max atom move = 1 1.97794e-11 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41848 | 0.41848 | 0.41848 | 0.0 | 85.87 Neigh | 0.0036058 | 0.0036058 | 0.0036058 | 0.0 | 0.74 Comm | 0.015749 | 0.015749 | 0.015749 | 0.0 | 3.23 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.12 Other | | 0.04881 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 1475334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475334 -410.45765 -410.45765 59.859907 -302.84368 268.28961 214.13379 -410.45765 0 1475400 -410.45795 -410.45795 -15.724441 -20.239312 -10.128012 -16.805999 -410.45795 0 1475500 -410.45795 -410.45795 -1.2234939 0.20259452 -0.19242009 -3.6806562 -410.45795 0 1475600 -410.45795 -410.45795 -0.31897013 -0.22495002 -0.54667163 -0.18528875 -410.45795 0 1475700 -410.45795 -410.45795 0.0070511132 0.014308862 0.0076801223 -0.00083564502 -410.45795 0 1475800 -410.45795 -410.45795 7.1113061e-06 -5.4075549e-05 -1.4077217e-05 8.9486684e-05 -410.45795 0 1475900 -410.45795 -410.45795 -7.2137901e-09 -8.5050487e-09 -9.1924373e-09 -3.9438843e-09 -410.45795 0 1475906 -410.45795 -410.45795 -4.154891e-09 6.0813633e-10 -2.4720173e-09 -1.0600792e-08 -410.45795 0 Loop time of 0.426319 on 1 procs for 572 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.457649918 -410.457952307 -410.457952307 Force two-norm initial, final = 0.39659 1.37117e-11 Force max component initial, final = 0.258991 9.06517e-12 Final line search alpha, max atom move = 1 9.06517e-12 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35832 | 0.35832 | 0.35832 | 0.0 | 84.05 Neigh | 0.011591 | 0.011591 | 0.011591 | 0.0 | 2.72 Comm | 0.013961 | 0.013961 | 0.013961 | 0.0 | 3.27 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00052643 | 0.00052643 | 0.00052643 | 0.0 | 0.12 Other | | 0.04182 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1475906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475906 -410.42275 -410.42275 110.80673 -337.33009 281.1066 388.6437 -410.42275 0 1476000 -410.4236 -410.4236 0.47016006 6.3653278 -15.096962 10.142114 -410.4236 0 1476100 -410.4236 -410.4236 0.32077691 0.25406149 0.28983441 0.41843483 -410.4236 0 1476200 -410.4236 -410.4236 -0.048027948 -0.10150275 -0.091578743 0.048997646 -410.4236 0 1476300 -410.4236 -410.4236 -0.008883371 -0.024081797 -0.0080087197 0.0054404036 -410.4236 0 1476400 -410.4236 -410.4236 -1.9846174e-05 -2.216398e-05 -4.0126348e-05 2.7518062e-06 -410.4236 0 1476500 -410.4236 -410.4236 -3.5381208e-06 -4.8974623e-06 -1.4078907e-05 8.3620068e-06 -410.4236 0 1476600 -410.4236 -410.4236 -6.714109e-08 1.0451663e-07 -1.4737396e-07 -1.5856594e-07 -410.4236 0 1476670 -410.4236 -410.4236 -4.122691e-09 -7.3104728e-09 -2.3067702e-09 -2.7508301e-09 -410.4236 0 Loop time of 0.56789 on 1 procs for 764 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 = -410.422745983 -410.423604214 -410.423604214 Force two-norm initial, final = 0.515171 8.68297e-12 Force max component initial, final = 0.332381 6.25458e-12 Final line search alpha, max atom move = 1 6.25458e-12 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48074 | 0.48074 | 0.48074 | 0.0 | 84.65 Neigh | 0.01124 | 0.01124 | 0.01124 | 0.0 | 1.98 Comm | 0.018588 | 0.018588 | 0.018588 | 0.0 | 3.27 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.03 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.12 Other | | 0.0565 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 1476670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476670 -410.46471 -410.46471 -117.88714 -14.236135 68.43933 -407.86461 -410.46471 0 1476700 -410.46565 -410.46565 0.70694103 4.946761 -7.424151 4.5982131 -410.46565 0 1476800 -410.46569 -410.46569 -0.20932686 0.32288752 -0.53749719 -0.4133709 -410.46569 0 1476900 -410.46569 -410.46569 -0.022444176 0.019066462 -0.0052710476 -0.081127942 -410.46569 0 1477000 -410.46569 -410.46569 -0.0082250417 -0.0051314775 -0.0067414534 -0.012802194 -410.46569 0 1477100 -410.46569 -410.46569 -9.8048775e-05 -0.0016948471 0.0013245804 7.6120336e-05 -410.46569 0 1477200 -410.46569 -410.46569 -1.2024873e-07 -1.5138724e-07 -7.9086454e-08 -1.302725e-07 -410.46569 0 1477300 -410.46569 -410.46569 1.6339106e-09 -2.3812173e-09 3.2798806e-09 4.0030684e-09 -410.46569 0 1477303 -410.46569 -410.46569 3.0237931e-09 4.168759e-09 -6.9933485e-09 1.1895969e-08 -410.46569 0 Loop time of 0.453827 on 1 procs for 633 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 = -410.464714419 -410.465692118 -410.465692118 Force two-norm initial, final = 0.376523 1.25615e-11 Force max component initial, final = 0.348846 1.01758e-11 Final line search alpha, max atom move = 1 1.01758e-11 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38185 | 0.38185 | 0.38185 | 0.0 | 84.14 Neigh | 0.012077 | 0.012077 | 0.012077 | 0.0 | 2.66 Comm | 0.015001 | 0.015001 | 0.015001 | 0.0 | 3.31 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.03 Modify | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.11 Other | | 0.04428 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 1477303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477303 -410.42383 -410.42383 123.60756 -357.63653 301.01748 427.44174 -410.42383 0 1477400 -410.42489 -410.42489 -0.5334626 1.3565905 2.0719049 -5.0288831 -410.42489 0 1477500 -410.42489 -410.42489 0.35827681 0.42256078 0.2528435 0.39942617 -410.42489 0 1477600 -410.42489 -410.42489 0.10649976 0.029942819 0.24461073 0.044945731 -410.42489 0 1477700 -410.42489 -410.42489 -0.0021129268 0.028241907 0.052727484 -0.087308171 -410.42489 0 1477800 -410.42489 -410.42489 2.7268364e-05 8.2579192e-06 1.2719171e-06 7.2275256e-05 -410.42489 0 1477900 -410.42489 -410.42489 6.5311718e-08 9.2576195e-07 7.0652867e-07 -1.4363555e-06 -410.42489 0 1477947 -410.42489 -410.42489 -4.3749799e-08 -3.5234403e-08 -3.333246e-08 -6.2682534e-08 -410.42489 0 Loop time of 0.487811 on 1 procs for 644 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 = -410.423833619 -410.424890051 -410.424890051 Force two-norm initial, final = 0.557827 2.64122e-10 Force max component initial, final = 0.365559 5.43633e-11 Final line search alpha, max atom move = 1 5.43633e-11 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40304 | 0.40304 | 0.40304 | 0.0 | 82.62 Neigh | 0.020075 | 0.020075 | 0.020075 | 0.0 | 4.12 Comm | 0.016333 | 0.016333 | 0.016333 | 0.0 | 3.35 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.11 Other | | 0.04769 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 1477947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477947 -410.3767 -410.3767 146.284 -324.53647 276.39956 486.98891 -410.3767 0 1478000 -410.37797 -410.37797 3.7111313 -3.359349 1.4819823 13.010761 -410.37797 0 1478100 -410.378 -410.378 -0.1446741 -0.79908749 -0.82173472 1.1867999 -410.378 0 1478200 -410.378 -410.378 -1.6062954 -1.7196407 -1.8791884 -1.220057 -410.378 0 1478300 -410.378 -410.378 0.22433469 -1.712806 1.6441153 0.74169469 -410.378 0 1478400 -410.378 -410.378 0.011444281 0.014692506 0.010526509 0.0091138271 -410.378 0 1478500 -410.378 -410.378 1.1688783e-05 2.3370581e-06 3.1935419e-05 7.9387023e-07 -410.378 0 1478600 -410.378 -410.378 -1.7412309e-08 1.6936005e-07 -5.9941489e-08 -1.6165549e-07 -410.378 0 1478700 -410.378 -410.378 -6.9100285e-08 3.4021835e-07 -1.0547918e-06 5.0727256e-07 -410.378 0 1478800 -410.378 -410.378 1.7727271e-09 1.6297828e-10 4.0923601e-09 1.0628429e-09 -410.378 0 1478900 -410.378 -410.378 6.639405e-10 1.3256637e-10 1.115863e-09 7.4339218e-10 -410.378 0 1478937 -410.378 -410.378 5.6815531e-10 8.4587924e-10 -5.8559747e-10 1.4441842e-09 -410.378 0 Loop time of 0.739202 on 1 procs for 990 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 = -410.376699273 -410.37799868 -410.37799868 Force two-norm initial, final = 0.57357 1.99823e-12 Force max component initial, final = 0.41652 1.23506e-12 Final line search alpha, max atom move = 1 1.23506e-12 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61919 | 0.61919 | 0.61919 | 0.0 | 83.76 Neigh | 0.022524 | 0.022524 | 0.022524 | 0.0 | 3.05 Comm | 0.024094 | 0.024094 | 0.024094 | 0.0 | 3.26 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.03 Modify | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.11 Other | | 0.07236 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 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 : 1478937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478937 -410.32972 -410.32972 167.46356 -242.01093 240.73112 503.6705 -410.32972 0 1479000 -410.33098 -410.33098 1.9835408 -5.8245737 5.6502798 6.1249163 -410.33098 0 1479100 -410.33102 -410.33102 -2.260861 -2.1386459 -1.7911107 -2.8528264 -410.33102 0 1479200 -410.33102 -410.33102 -0.0098003259 -0.034901907 -0.016008978 0.021509907 -410.33102 0 1479300 -410.33102 -410.33102 0.0018965247 -0.0019627326 0.0068450869 0.00080721969 -410.33102 0 1479400 -410.33102 -410.33102 3.5145357e-07 4.7185239e-06 4.1005644e-06 -7.7647276e-06 -410.33102 0 1479479 -410.33102 -410.33102 1.7654026e-09 2.1196609e-09 -1.3024838e-09 4.4790307e-09 -410.33102 0 Loop time of 0.432744 on 1 procs for 542 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.329718608 -410.331015276 -410.331015276 Force two-norm initial, final = 0.541741 5.74352e-12 Force max component initial, final = 0.430833 3.83092e-12 Final line search alpha, max atom move = 1 3.83092e-12 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35231 | 0.35231 | 0.35231 | 0.0 | 81.41 Neigh | 0.023437 | 0.023437 | 0.023437 | 0.0 | 5.42 Comm | 0.014828 | 0.014828 | 0.014828 | 0.0 | 3.43 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.02 Modify | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.11 Other | | 0.0416 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 1479479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479479 -410.28761 -410.28761 185.90407 -122.03971 198.67959 481.07232 -410.28761 0 1479500 -410.2886 -410.2886 0.80643736 3.2633734 1.1427173 -1.9867786 -410.2886 0 1479600 -410.28871 -410.28871 -0.06312698 0.32075375 -0.19191983 -0.31821486 -410.28871 0 1479700 -410.28871 -410.28871 0.0068908808 0.018667252 0.027869874 -0.025864484 -410.28871 0 1479715 -410.28871 -410.28871 0.0027094974 0.0052822015 -0.0024383255 0.0052846161 -410.28871 0 Loop time of 0.194776 on 1 procs for 236 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 = -410.287608209 -410.288705905 -410.288705905 Force two-norm initial, final = 0.477504 1.38513e-05 Force max component initial, final = 0.411552 4.52065e-06 Final line search alpha, max atom move = 1 4.52065e-06 Iterations, force evaluations = 236 472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15111 | 0.15111 | 0.15111 | 0.0 | 77.58 Neigh | 0.018669 | 0.018669 | 0.018669 | 0.0 | 9.59 Comm | 0.0067306 | 0.0067306 | 0.0067306 | 0.0 | 3.46 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.03 Modify | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.12 Other | | 0.01798 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 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 : 1479715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479715 -410.2537 -410.2537 189.65584 -1.7948174 152.65512 418.10721 -410.2537 0 1479800 -410.25446 -410.25446 -2.9654631 -2.8508379 -5.7213867 -0.32416464 -410.25446 0 1479900 -410.25447 -410.25447 1.3182111 0.40160178 1.9802705 1.572761 -410.25447 0 1480000 -410.25447 -410.25447 -0.083461128 -0.51513824 0.31136652 -0.046611669 -410.25447 0 1480100 -410.25447 -410.25447 0.37198112 0.15373252 0.49415943 0.46805141 -410.25447 0 1480200 -410.25447 -410.25447 0.0015501435 0.0036682493 -0.0058530896 0.0068352707 -410.25447 0 1480300 -410.25447 -410.25447 0.00050733208 -0.0023619817 0.0012404382 0.0026435397 -410.25447 0 1480400 -410.25447 -410.25447 1.3792537e-05 -4.815807e-06 1.4535929e-05 3.1657488e-05 -410.25447 0 1480419 -410.25447 -410.25447 -6.967083e-06 0.00018273307 -7.560239e-05 -0.00012803193 -410.25447 0 Loop time of 0.551311 on 1 procs for 704 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.253696926 -410.254470504 -410.254470504 Force two-norm initial, final = 0.397333 2.02757e-07 Force max component initial, final = 0.357736 1.56374e-07 Final line search alpha, max atom move = 1 1.56374e-07 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4589 | 0.4589 | 0.4589 | 0.0 | 83.24 Neigh | 0.021009 | 0.021009 | 0.021009 | 0.0 | 3.81 Comm | 0.017814 | 0.017814 | 0.017814 | 0.0 | 3.23 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.03 Modify | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.11 Other | | 0.05284 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 1480419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480419 -410.23017 -410.23017 161.07681 66.337602 101.53409 315.35873 -410.23017 0 1480500 -410.23058 -410.23058 4.4797854 3.1897337 5.8913511 4.3582714 -410.23058 0 1480600 -410.23058 -410.23058 0.93038785 0.71904742 2.8073119 -0.7351958 -410.23058 0 1480700 -410.23058 -410.23058 1.0507126 2.2185562 0.44209757 0.49148411 -410.23058 0 1480800 -410.23058 -410.23058 -0.096267944 -0.23983374 -0.18123534 0.13226525 -410.23058 0 1480900 -410.23058 -410.23058 -0.047947979 0.05999359 0.10374654 -0.30758407 -410.23058 0 1481000 -410.23058 -410.23058 -0.04464738 -0.051334051 -0.05636389 -0.026244198 -410.23058 0 1481100 -410.23058 -410.23058 -5.5437966e-05 -0.00076644503 0.0037819895 -0.0031818584 -410.23058 0 1481200 -410.23058 -410.23058 7.1026956e-06 -1.9507018e-06 5.6359452e-07 2.2695194e-05 -410.23058 0 1481203 -410.23058 -410.23058 7.0204889e-07 1.705871e-06 1.4097168e-06 -1.0094411e-06 -410.23058 0 Loop time of 0.605154 on 1 procs for 784 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.230173555 -410.230579665 -410.230579665 Force two-norm initial, final = 0.299855 4.84988e-09 Force max component initial, final = 0.269862 1.45991e-09 Final line search alpha, max atom move = 0.5 7.29953e-10 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51415 | 0.51415 | 0.51415 | 0.0 | 84.96 Neigh | 0.011532 | 0.011532 | 0.011532 | 0.0 | 1.91 Comm | 0.019038 | 0.019038 | 0.019038 | 0.0 | 3.15 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 0.13 Other | | 0.05955 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1481203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481203 -410.21826 -410.21826 95.134392 58.976239 44.090632 182.33631 -410.21826 0 1481300 -410.21838 -410.21838 2.1816059 3.2790599 0.63903661 2.6267211 -410.21838 0 1481400 -410.21838 -410.21838 0.43179197 0.029201767 -0.14531815 1.4114923 -410.21838 0 1481500 -410.21838 -410.21838 0.4266731 1.202771 0.0044964915 0.072751845 -410.21838 0 1481600 -410.21838 -410.21838 0.053982511 0.05592419 0.052052765 0.053970579 -410.21838 0 1481700 -410.21838 -410.21838 4.7613545e-05 0.00055458156 -0.00023831442 -0.00017342651 -410.21838 0 1481800 -410.21838 -410.21838 1.6232176e-05 1.7621333e-05 2.1919482e-05 9.1557127e-06 -410.21838 0 1481900 -410.21838 -410.21838 1.0470785e-07 -4.0653156e-08 -1.002744e-06 1.3575207e-06 -410.21838 0 1481998 -410.21838 -410.21838 -4.0545026e-09 -6.3243329e-09 -6.2085542e-09 3.693795e-10 -410.21838 0 Loop time of 0.605538 on 1 procs for 795 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 = -410.21826331 -410.218376397 -410.218376397 Force two-norm initial, final = 0.172658 9.18043e-12 Force max component initial, final = 0.156049 5.41282e-12 Final line search alpha, max atom move = 1 5.41282e-12 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51369 | 0.51369 | 0.51369 | 0.0 | 84.83 Neigh | 0.013049 | 0.013049 | 0.013049 | 0.0 | 2.15 Comm | 0.018931 | 0.018931 | 0.018931 | 0.0 | 3.13 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00071073 | 0.00071073 | 0.00071073 | 0.0 | 0.12 Other | | 0.05903 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 1481998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481998 -410.21821 -410.21821 7.6955949 5.01112 -16.370716 34.446381 -410.21821 0 1482000 -410.21821 -410.21821 8.118504 11.682531 18.358257 -5.6852758 -410.21821 0 1482100 -410.21823 -410.21823 -0.52271823 -0.065803045 -1.0355749 -0.46677673 -410.21823 0 1482200 -410.21823 -410.21823 -0.30226075 -0.41676573 -0.25926239 -0.23075414 -410.21823 0 1482300 -410.21823 -410.21823 0.091727474 -0.00070185699 0.20951395 0.066370329 -410.21823 0 1482400 -410.21823 -410.21823 -0.0059124452 0.00518858 -0.0096971863 -0.013228729 -410.21823 0 1482500 -410.21823 -410.21823 -1.8692396e-05 -2.410454e-05 -8.7206205e-06 -2.3252028e-05 -410.21823 0 1482600 -410.21823 -410.21823 -9.6967984e-07 -9.0297974e-07 -9.2299937e-07 -1.0830604e-06 -410.21823 0 1482668 -410.21823 -410.21823 1.2832561e-09 -5.8221237e-08 2.1410231e-08 4.0660775e-08 -410.21823 0 Loop time of 0.471882 on 1 procs for 670 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 = -410.218213413 -410.218228169 -410.218228169 Force two-norm initial, final = 0.0371473 6.43036e-11 Force max component initial, final = 0.0294825 4.98315e-11 Final line search alpha, max atom move = 1 4.98315e-11 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40977 | 0.40977 | 0.40977 | 0.0 | 86.84 Neigh | 0.0010421 | 0.0010421 | 0.0010421 | 0.0 | 0.22 Comm | 0.014261 | 0.014261 | 0.014261 | 0.0 | 3.02 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.03 Modify | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 0.11 Other | | 0.04616 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 1482668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482668 -410.22942 -410.22942 -73.186129 -33.714253 -72.91632 -112.92781 -410.22942 0 1482700 -410.22956 -410.22956 17.192118 23.546428 5.6064446 22.42348 -410.22956 0 1482800 -410.22957 -410.22957 1.0349282 1.7837072 1.4548406 -0.13376313 -410.22957 0 1482900 -410.22957 -410.22957 0.10717603 0.13834599 0.10286356 0.080318546 -410.22957 0 1483000 -410.22957 -410.22957 0.010318386 0.025919228 -0.0013090327 0.0063449614 -410.22957 0 1483100 -410.22957 -410.22957 0.00048230615 -0.00047555056 0.0016598709 0.00026259815 -410.22957 0 1483200 -410.22957 -410.22957 -6.5240363e-08 -5.7916799e-09 1.63878e-07 -3.5380741e-07 -410.22957 0 1483300 -410.22957 -410.22957 -2.7725825e-09 -2.0411741e-08 1.0089839e-08 2.0041556e-09 -410.22957 0 1483302 -410.22957 -410.22957 -6.4184599e-09 -4.8136818e-09 -8.651141e-09 -5.790557e-09 -410.22957 0 Loop time of 0.428206 on 1 procs for 634 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.229417879 -410.229565786 -410.229565786 Force two-norm initial, final = 0.130757 1.12778e-11 Force max component initial, final = 0.0966547 7.40413e-12 Final line search alpha, max atom move = 1 7.40413e-12 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37022 | 0.37022 | 0.37022 | 0.0 | 86.46 Neigh | 0.0043483 | 0.0043483 | 0.0043483 | 0.0 | 1.02 Comm | 0.013125 | 0.013125 | 0.013125 | 0.0 | 3.07 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.03 Modify | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 0.11 Other | | 0.03994 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 1483302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483302 -410.25071 -410.25071 -126.9984 -10.859322 -121.77961 -248.35627 -410.25071 0 1483400 -410.25116 -410.25116 -1.4938151 -2.2875965 -0.75029102 -1.4435578 -410.25116 0 1483500 -410.25116 -410.25116 -0.0024488938 -0.27344748 -0.015626063 0.28172686 -410.25116 0 1483600 -410.25116 -410.25116 -0.00033225467 0.00036431564 -0.0024344872 0.0010734076 -410.25116 0 1483700 -410.25116 -410.25116 -4.0438546e-05 0.00046642153 -0.00037102026 -0.00021671691 -410.25116 0 1483800 -410.25116 -410.25116 2.2197489e-07 2.0288599e-07 2.6258404e-07 2.0045463e-07 -410.25116 0 1483809 -410.25116 -410.25116 1.7499703e-08 1.8588437e-08 1.466988e-08 1.9240791e-08 -410.25116 0 Loop time of 0.391218 on 1 procs for 507 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 = -410.250711143 -410.251161568 -410.251161568 Force two-norm initial, final = 0.253589 3.1336e-11 Force max component initial, final = 0.212555 1.64671e-11 Final line search alpha, max atom move = 1 1.64671e-11 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33003 | 0.33003 | 0.33003 | 0.0 | 84.36 Neigh | 0.010154 | 0.010154 | 0.010154 | 0.0 | 2.60 Comm | 0.012794 | 0.012794 | 0.012794 | 0.0 | 3.27 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00046062 | 0.00046062 | 0.00046062 | 0.0 | 0.12 Other | | 0.03768 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 1483809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483809 -410.28062 -410.28062 -154.72388 67.514083 -165.022 -366.66371 -410.28062 0 1483900 -410.28145 -410.28145 -33.467269 -44.068441 -31.952964 -24.380403 -410.28145 0 1484000 -410.28145 -410.28145 0.91240798 2.2302206 -0.41840866 0.92541198 -410.28145 0 1484100 -410.28145 -410.28145 0.99926336 1.5942667 1.6921597 -0.28863629 -410.28145 0 1484200 -410.28145 -410.28145 0.063616048 0.037040941 0.083445477 0.070361725 -410.28145 0 1484300 -410.28145 -410.28145 0.00019238071 -0.0010070254 0.00065123957 0.00093292797 -410.28145 0 1484400 -410.28145 -410.28145 0.00013027529 0.00013182366 0.00010112432 0.0001578779 -410.28145 0 1484500 -410.28145 -410.28145 1.2554415e-06 1.5044974e-05 -6.3669487e-06 -4.9117011e-06 -410.28145 0 1484600 -410.28145 -410.28145 1.7495748e-07 1.7537379e-07 2.0941003e-07 1.400886e-07 -410.28145 0 1484664 -410.28145 -410.28145 3.253711e-08 1.3899744e-08 5.7546677e-08 2.6164909e-08 -410.28145 0 Loop time of 0.657388 on 1 procs for 855 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 = -410.280618843 -410.281453804 -410.281453804 Force two-norm initial, final = 0.368223 5.56768e-11 Force max component initial, final = 0.313776 4.92418e-11 Final line search alpha, max atom move = 1 4.92418e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55155 | 0.55155 | 0.55155 | 0.0 | 83.90 Neigh | 0.02169 | 0.02169 | 0.02169 | 0.0 | 3.30 Comm | 0.020838 | 0.020838 | 0.020838 | 0.0 | 3.17 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.03 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.11 Other | | 0.0624 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 52 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 : 1484664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484664 -410.31723 -410.31723 -169.21874 159.05698 -206.02142 -460.69179 -410.31723 0 1484700 -410.31837 -410.31837 14.716105 -21.149881 23.126397 42.1718 -410.31837 0 1484800 -410.31844 -410.31844 4.7185729 6.9999175 1.371525 5.7842761 -410.31844 0 1484900 -410.31845 -410.31845 0.0060607852 0.38872031 0.36177433 -0.73231228 -410.31845 0 1485000 -410.31845 -410.31845 0.25382691 0.36043922 0.15836204 0.24267945 -410.31845 0 1485100 -410.31845 -410.31845 0.00014335588 0.0020074049 0.00015696481 -0.0017343021 -410.31845 0 1485200 -410.31845 -410.31845 -5.558478e-08 2.9643682e-07 -3.749327e-07 -8.8258464e-08 -410.31845 0 1485262 -410.31845 -410.31845 -4.5789061e-10 4.1016269e-09 -9.361031e-09 3.8857323e-09 -410.31845 0 Loop time of 0.441534 on 1 procs for 598 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 = -410.31723254 -410.318446356 -410.318446356 Force two-norm initial, final = 0.472827 1.63878e-11 Force max component initial, final = 0.394191 8.00918e-12 Final line search alpha, max atom move = 1 8.00918e-12 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36628 | 0.36628 | 0.36628 | 0.0 | 82.96 Neigh | 0.019607 | 0.019607 | 0.019607 | 0.0 | 4.44 Comm | 0.014257 | 0.014257 | 0.014257 | 0.0 | 3.23 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.02 Modify | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.11 Other | | 0.04081 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 1485262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485262 -410.35763 -410.35763 -174.30679 233.39451 -244.38077 -511.93412 -410.35763 0 1485300 -410.35899 -410.35899 2.6618387 33.227906 -32.997785 7.755396 -410.35899 0 1485400 -410.35907 -410.35907 -0.012665845 2.4800546 -0.9458382 -1.572214 -410.35907 0 1485500 -410.35907 -410.35907 0.070714135 0.15871805 -0.021510257 0.074934609 -410.35907 0 1485600 -410.35907 -410.35907 0.59490634 0.33583701 0.54437501 0.904507 -410.35907 0 1485700 -410.35907 -410.35907 0.065486416 0.08872898 0.040111411 0.067618857 -410.35907 0 1485800 -410.35907 -410.35907 2.9260967e-05 -0.00021166895 -9.1495334e-05 0.00039094719 -410.35907 0 1485900 -410.35907 -410.35907 -2.7276209e-05 -2.66281e-05 -2.4025364e-05 -3.1175163e-05 -410.35907 0 1486000 -410.35907 -410.35907 6.4307183e-07 3.2976828e-07 2.0735961e-07 1.3920876e-06 -410.35907 0 1486094 -410.35907 -410.35907 1.3508082e-08 1.6125629e-08 1.241612e-08 1.1982496e-08 -410.35907 0 Loop time of 0.614614 on 1 procs for 832 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 = -410.357628999 -410.359072369 -410.359072369 Force two-norm initial, final = 0.544178 2.58848e-11 Force max component initial, final = 0.437972 1.37906e-11 Final line search alpha, max atom move = 1 1.37906e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51154 | 0.51154 | 0.51154 | 0.0 | 83.23 Neigh | 0.025923 | 0.025923 | 0.025923 | 0.0 | 4.22 Comm | 0.019314 | 0.019314 | 0.019314 | 0.0 | 3.14 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.12 Other | | 0.05697 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1486094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486094 -410.39723 -410.39723 -161.81744 284.43718 -275.73796 -494.15154 -410.39723 0 1486100 -410.39813 -410.39813 126.01995 190.24969 167.06483 20.745319 -410.39813 0 1486200 -410.39857 -410.39857 0.91461666 0.86055157 1.0584226 0.82487579 -410.39857 0 1486300 -410.39857 -410.39857 0.92842727 1.318095 0.72929666 0.73789017 -410.39857 0 1486400 -410.39857 -410.39857 0.097462506 0.16386985 -0.14386257 0.27238024 -410.39857 0 1486500 -410.39857 -410.39857 0.0026538799 -0.025394383 -0.062956499 0.096312521 -410.39857 0 1486570 -410.39857 -410.39857 -0.0071454506 -0.013859885 -0.0053104242 -0.0022660425 -410.39857 0 Loop time of 0.356176 on 1 procs for 476 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.397225155 -410.398570565 -410.398570565 Force two-norm initial, final = 0.558545 1.33038e-05 Force max component initial, final = 0.422693 1.18505e-05 Final line search alpha, max atom move = 1 1.18505e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29496 | 0.29496 | 0.29496 | 0.0 | 82.81 Neigh | 0.015598 | 0.015598 | 0.015598 | 0.0 | 4.38 Comm | 0.011579 | 0.011579 | 0.011579 | 0.0 | 3.25 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.03 Modify | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.11 Other | | 0.03355 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 1486570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486570 -410.42952 -410.42952 -121.21273 316.51893 -294.48175 -385.67536 -410.42952 0 1486600 -410.43033 -410.43033 -26.54354 2.5953279 -72.543386 -9.6825634 -410.43033 0 1486700 -410.43039 -410.43039 0.24423547 -0.88914547 1.5004954 0.12135652 -410.43039 0 1486800 -410.43039 -410.43039 0.58477464 0.97487842 0.48858909 0.2908564 -410.43039 0 1486900 -410.43039 -410.43039 0.13456523 0.12398342 0.15414051 0.12557176 -410.43039 0 1487000 -410.43039 -410.43039 0.00092689272 -0.012004589 0.0082708287 0.0065144381 -410.43039 0 1487100 -410.43039 -410.43039 0.00065896844 0.00090414616 0.00096334217 0.00010941698 -410.43039 0 1487200 -410.43039 -410.43039 1.3376361e-08 7.0374368e-07 1.6258214e-07 -8.2619674e-07 -410.43039 0 1487300 -410.43039 -410.43039 1.2297427e-07 -1.0065872e-07 1.4689146e-07 3.2269007e-07 -410.43039 0 1487345 -410.43039 -410.43039 -8.7656666e-09 -1.3280229e-08 -5.1875007e-09 -7.8292699e-09 -410.43039 0 Loop time of 0.588938 on 1 procs for 775 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.429523012 -410.43039428 -410.43039428 Force two-norm initial, final = 0.506928 2.00736e-11 Force max component initial, final = 0.329855 1.13533e-11 Final line search alpha, max atom move = 1 1.13533e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48757 | 0.48757 | 0.48757 | 0.0 | 82.79 Neigh | 0.027413 | 0.027413 | 0.027413 | 0.0 | 4.65 Comm | 0.018795 | 0.018795 | 0.018795 | 0.0 | 3.19 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00064635 | 0.00064635 | 0.00064635 | 0.0 | 0.11 Other | | 0.05437 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 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 : 1487345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487345 -410.44683 -410.44683 -49.684828 328.24474 -295.64232 -181.6569 -410.44683 0 1487400 -410.4471 -410.4471 4.7130576 9.3408717 15.914055 -11.115753 -410.4471 0 1487500 -410.44711 -410.44711 -1.8469623 -2.2260106 -2.0291356 -1.2857408 -410.44711 0 1487600 -410.44711 -410.44711 -1.1110126 -1.5757479 -0.40452695 -1.3527629 -410.44711 0 1487700 -410.44711 -410.44711 -0.091332157 -0.17335259 -0.096319968 -0.0043239099 -410.44711 0 1487800 -410.44711 -410.44711 -0.059859983 -0.045507718 -0.082536843 -0.051535389 -410.44711 0 1487900 -410.44711 -410.44711 -0.00089606882 -0.0010883845 -0.0035806665 0.0019808446 -410.44711 0 1488000 -410.44711 -410.44711 -7.1186813e-07 -1.3862841e-06 -4.5956486e-06 3.8463283e-06 -410.44711 0 1488079 -410.44711 -410.44711 7.5971609e-08 -1.8374363e-06 -1.8079365e-06 3.8732876e-06 -410.44711 0 Loop time of 0.625717 on 1 procs for 734 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.446827342 -410.44711401 -410.44711401 Force two-norm initial, final = 0.412274 3.99604e-09 Force max component initial, final = 0.280706 3.31253e-09 Final line search alpha, max atom move = 1 3.31253e-09 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49546 | 0.49546 | 0.49546 | 0.0 | 79.18 Neigh | 0.050795 | 0.050795 | 0.050795 | 0.0 | 8.12 Comm | 0.021036 | 0.021036 | 0.021036 | 0.0 | 3.36 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.11 Other | | 0.05762 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 Neighbor list builds = 126 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1488079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488079 -410.4421 -410.4421 46.098361 313.11477 -275.88659 101.0669 -410.4421 0 1488100 -410.44223 -410.44223 4.8292082 6.7281329 7.3241188 0.43537295 -410.44223 0 1488200 -410.44224 -410.44224 3.3119605 -0.61370453 4.1729893 6.3765966 -410.44224 0 1488300 -410.44224 -410.44224 1.8280142 0.95014812 4.9142987 -0.38040433 -410.44224 0 1488400 -410.44224 -410.44224 0.66872654 1.3597789 0.5794066 0.066994074 -410.44224 0 1488500 -410.44224 -410.44224 -0.058828106 0.021766821 -0.17048594 -0.0277652 -410.44224 0 1488600 -410.44224 -410.44224 -0.13566611 -0.14231402 -0.076405927 -0.18827838 -410.44224 0 1488700 -410.44224 -410.44224 -0.072759854 -0.12158635 -0.11596041 0.019267195 -410.44224 0 1488800 -410.44224 -410.44224 -0.001283399 0.035756949 0.0027976895 -0.042404836 -410.44224 0 1488820 -410.44224 -410.44224 -0.00057839453 0.015650335 -0.023920059 0.0065345405 -410.44224 0 Loop time of 0.601941 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 = -410.442097776 -410.442242443 -410.442242443 Force two-norm initial, final = 0.368769 2.51832e-05 Force max component initial, final = 0.267755 2.04607e-05 Final line search alpha, max atom move = 1 2.04607e-05 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51461 | 0.51461 | 0.51461 | 0.0 | 85.49 Neigh | 0.0064838 | 0.0064838 | 0.0064838 | 0.0 | 1.08 Comm | 0.018721 | 0.018721 | 0.018721 | 0.0 | 3.11 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.12 Other | | 0.06129 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1488820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488820 -410.41138 -410.41138 153.1599 270.05832 -234.7354 424.15677 -410.41138 0 1488900 -410.4123 -410.4123 -7.4869507 -3.2763678 -11.241076 -7.9434081 -410.4123 0 1489000 -410.41231 -410.41231 -5.743745 -8.2548192 -2.3019246 -6.6744914 -410.41231 0 1489100 -410.41232 -410.41232 1.8771304 -1.4710803 5.6844663 1.4180052 -410.41232 0 1489200 -410.41232 -410.41232 0.02325111 -0.20939357 0.13313524 0.14601166 -410.41232 0 1489300 -410.41232 -410.41232 0.026699567 0.010481698 0.053966789 0.015650212 -410.41232 0 1489400 -410.41232 -410.41232 -0.00041089542 0.00075880376 -0.00058059405 -0.001410896 -410.41232 0 1489500 -410.41232 -410.41232 -0.00017099083 -0.00011766597 -0.00026207031 -0.00013323621 -410.41232 0 1489600 -410.41232 -410.41232 2.5987093e-09 -6.8870066e-09 -1.1097332e-08 2.5780466e-08 -410.41232 0 1489700 -410.41232 -410.41232 7.9534599e-10 -1.1570731e-08 1.3653461e-08 3.0330819e-10 -410.41232 0 1489740 -410.41232 -410.41232 6.8358373e-09 3.2612628e-09 1.1443639e-08 5.8026098e-09 -410.41232 0 Loop time of 0.747017 on 1 procs for 920 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 = -410.411375388 -410.412316558 -410.412316558 Force two-norm initial, final = 0.488782 1.1513e-11 Force max component initial, final = 0.362724 9.78963e-12 Final line search alpha, max atom move = 1 9.78963e-12 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62909 | 0.62909 | 0.62909 | 0.0 | 84.21 Neigh | 0.020563 | 0.020563 | 0.020563 | 0.0 | 2.75 Comm | 0.024006 | 0.024006 | 0.024006 | 0.0 | 3.21 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.11 Other | | 0.07233 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 1489740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489740 -410.35538 -410.35538 251.73338 201.36613 -178.86251 732.6965 -410.35538 0 1489800 -410.35793 -410.35793 -16.388881 -31.503284 -13.497009 -4.1663496 -410.35793 0 1489900 -410.35802 -410.35802 2.0295405 2.0727612 2.6034283 1.4124321 -410.35802 0 1490000 -410.35802 -410.35802 0.99802918 1.8264042 -0.37640766 1.544091 -410.35802 0 1490100 -410.35802 -410.35802 -0.87267935 -0.68083156 -1.069914 -0.8672925 -410.35802 0 1490200 -410.35803 -410.35803 -0.095691246 -0.38821424 -0.021382579 0.12252308 -410.35803 0 1490300 -410.35803 -410.35803 -0.034346927 0.0017361114 0.0200221 -0.12479899 -410.35803 0 1490400 -410.35803 -410.35803 -0.034589209 0.026153277 0.042629319 -0.17255022 -410.35803 0 1490500 -410.35803 -410.35803 0.0016572576 0.0025240671 0.0021832325 0.0002644733 -410.35803 0 1490600 -410.35803 -410.35803 1.2642172e-05 1.9085762e-05 2.3727081e-05 -4.8863264e-06 -410.35803 0 1490700 -410.35803 -410.35803 -3.5508871e-07 -8.2634174e-07 -1.1323976e-07 -1.2568464e-07 -410.35803 0 1490749 -410.35803 -410.35803 3.0313804e-08 6.5529931e-08 1.1642317e-08 1.3769163e-08 -410.35803 0 Loop time of 0.808749 on 1 procs for 1009 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 = -410.355384325 -410.358025132 -410.358025132 Force two-norm initial, final = 0.698582 5.83827e-11 Force max component initial, final = 0.626654 5.60562e-11 Final line search alpha, max atom move = 1 5.60562e-11 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68399 | 0.68399 | 0.68399 | 0.0 | 84.57 Neigh | 0.01838 | 0.01838 | 0.01838 | 0.0 | 2.27 Comm | 0.025424 | 0.025424 | 0.025424 | 0.0 | 3.14 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.00093269 | 0.00093269 | 0.00093269 | 0.0 | 0.12 Other | | 0.07982 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 1490749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490749 -410.279 -410.279 324.81916 115.6007 -118.52071 977.3775 -410.279 0 1490800 -410.28348 -410.28348 -27.550274 -25.50375 -41.046586 -16.100487 -410.28348 0 1490900 -410.28362 -410.28362 -2.3048745 -2.2517955 -0.090595723 -4.5722324 -410.28362 0 1491000 -410.28362 -410.28362 -1.9673783 -0.45513619 -1.6937867 -3.7532122 -410.28362 0 1491100 -410.28362 -410.28362 -0.22032291 -0.11405753 -0.29240114 -0.25451005 -410.28362 0 1491200 -410.28362 -410.28362 0.038477437 0.02004743 0.02395851 0.071426371 -410.28362 0 1491300 -410.28362 -410.28362 0.00035108128 0.0037159191 -0.0047204653 0.00205779 -410.28362 0 1491400 -410.28362 -410.28362 8.7775585e-05 -0.00034264159 0.0041818606 -0.0035758923 -410.28362 0 1491500 -410.28362 -410.28362 8.6730489e-08 -2.217971e-06 2.1416338e-06 3.3652862e-07 -410.28362 0 1491600 -410.28362 -410.28362 3.6547611e-08 5.6599338e-08 1.554529e-08 3.7498204e-08 -410.28362 0 1491617 -410.28362 -410.28362 -7.5367585e-10 4.2081171e-09 -3.0140136e-09 -3.4551311e-09 -410.28362 0 Loop time of 0.704853 on 1 procs for 868 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 = -410.278999811 -410.283616336 -410.283616336 Force two-norm initial, final = 0.893155 7.27272e-12 Force max component initial, final = 0.83609 3.60105e-12 Final line search alpha, max atom move = 1 3.60105e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5933 | 0.5933 | 0.5933 | 0.0 | 84.17 Neigh | 0.019145 | 0.019145 | 0.019145 | 0.0 | 2.72 Comm | 0.022276 | 0.022276 | 0.022276 | 0.0 | 3.16 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.0007906 | 0.0007906 | 0.0007906 | 0.0 | 0.11 Other | | 0.06919 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 1491617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491617 -410.18905 -410.18905 368.04481 27.58031 -62.887565 1139.4417 -410.18905 0 1491700 -410.1952 -410.1952 -23.365097 -1.353149 -22.84299 -45.899153 -410.1952 0 1491800 -410.19524 -410.19524 0.1401721 -2.0585963 3.4319515 -0.95283886 -410.19524 0 1491900 -410.19524 -410.19524 0.3245447 -0.072156305 0.72071756 0.32507285 -410.19524 0 1492000 -410.19524 -410.19524 -0.061428956 -0.02638358 -0.051996476 -0.10590681 -410.19524 0 1492100 -410.19524 -410.19524 0.0010875178 0.0054551757 0.0085137546 -0.010706377 -410.19524 0 1492200 -410.19524 -410.19524 0.00012765059 0.00040790254 0.00023787935 -0.00026283012 -410.19524 0 1492300 -410.19524 -410.19524 4.855054e-07 2.6696419e-06 4.8806019e-06 -6.0937276e-06 -410.19524 0 1492400 -410.19524 -410.19524 -1.8105155e-08 -1.7493855e-08 -2.1492379e-08 -1.5329232e-08 -410.19524 0 1492407 -410.19524 -410.19524 -1.0556078e-09 -8.442967e-09 -3.1679856e-09 8.4441294e-09 -410.19524 0 Loop time of 0.651998 on 1 procs for 790 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 = -410.189050865 -410.195239954 -410.195239954 Force two-norm initial, final = 1.0318 2.12505e-11 Force max component initial, final = 0.974973 7.22758e-12 Final line search alpha, max atom move = 1 7.22758e-12 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5275 | 0.5275 | 0.5275 | 0.0 | 80.91 Neigh | 0.040118 | 0.040118 | 0.040118 | 0.0 | 6.15 Comm | 0.021703 | 0.021703 | 0.021703 | 0.0 | 3.33 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.03 Modify | 0.00070047 | 0.00070047 | 0.00070047 | 0.0 | 0.11 Other | | 0.0618 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 1492407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492407 -410.09246 -410.09246 387.88363 -47.638644 -19.89544 1231.185 -410.09246 0 1492500 -410.0995 -410.0995 -4.3486155 -5.0369296 -3.3582166 -4.6507003 -410.0995 0 1492600 -410.09952 -410.09952 1.355909 2.2425676 2.4306775 -0.60551799 -410.09952 0 1492700 -410.09952 -410.09952 0.071656859 0.096262732 0.020275228 0.098432616 -410.09952 0 1492800 -410.09952 -410.09952 0.00014996977 -0.0057374408 0.0084220123 -0.0022346622 -410.09952 0 1492900 -410.09952 -410.09952 1.7712684e-07 1.758504e-07 2.0109872e-07 1.544314e-07 -410.09952 0 1493000 -410.09952 -410.09952 -7.0775988e-09 -1.018219e-08 9.835072e-09 -2.0885679e-08 -410.09952 0 1493014 -410.09952 -410.09952 -1.2425941e-08 -1.6724661e-08 8.8079643e-10 -2.1433957e-08 -410.09952 0 Loop time of 0.563592 on 1 procs for 607 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 = -410.092458228 -410.099524683 -410.099524683 Force two-norm initial, final = 1.1145 2.36508e-11 Force max component initial, final = 1.05377 1.83416e-11 Final line search alpha, max atom move = 1 1.83416e-11 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45357 | 0.45357 | 0.45357 | 0.0 | 80.48 Neigh | 0.035189 | 0.035189 | 0.035189 | 0.0 | 6.24 Comm | 0.018812 | 0.018812 | 0.018812 | 0.0 | 3.34 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 0.11 Other | | 0.05526 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 Neighbor list builds = 75 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1493014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493014 -409.99548 -409.99548 390.11848 -103.34139 4.255172 1269.4416 -409.99548 0 1493100 -410.00266 -410.00266 125.96462 145.0472 113.65102 119.19565 -410.00266 0 1493200 -410.00272 -410.00272 0.90271716 -0.28672783 -0.63957191 3.6344512 -410.00272 0 1493300 -410.00272 -410.00272 -0.17122638 2.0242029 -0.98658918 -1.5512928 -410.00272 0 1493400 -410.00272 -410.00272 -0.0003880904 -0.039625251 0.044966174 -0.0065051946 -410.00272 0 1493500 -410.00272 -410.00272 -3.2678547e-07 -3.9219021e-07 -1.1486612e-07 -4.7330009e-07 -410.00272 0 1493510 -410.00272 -410.00272 -2.3102021e-08 -4.2034048e-08 -4.6913812e-08 1.9641797e-08 -410.00272 0 Loop time of 0.438539 on 1 procs for 496 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 = -409.995479458 -410.002723707 -410.002723707 Force two-norm initial, final = 1.14996 8.85481e-10 Force max component initial, final = 1.08685 2.29558e-10 Final line search alpha, max atom move = 1 2.29558e-10 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35264 | 0.35264 | 0.35264 | 0.0 | 80.41 Neigh | 0.028426 | 0.028426 | 0.028426 | 0.0 | 6.48 Comm | 0.014717 | 0.014717 | 0.014717 | 0.0 | 3.36 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.10 Other | | 0.04221 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 1493510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493510 -409.90328 -409.90328 375.83011 -139.1436 11.21349 1255.4204 -409.90328 0 1493600 -409.91003 -409.91003 72.896403 66.433491 79.908191 72.347526 -409.91003 0 1493700 -409.91008 -409.91008 0.63344859 -0.55214563 0.89028403 1.5622074 -409.91008 0 1493800 -409.91008 -409.91008 0.50639291 0.35883687 0.93526311 0.22507874 -409.91008 0 1493900 -409.91008 -409.91008 -0.19776967 -0.22138901 -0.17234282 -0.19957717 -409.91008 0 1494000 -409.91008 -409.91008 -0.00054009059 -0.0088089078 0.0064547468 0.00073388924 -409.91008 0 1494100 -409.91008 -409.91008 -1.3742269e-05 -0.00010663226 0.00020314302 -0.00013773756 -409.91008 0 1494200 -409.91008 -409.91008 -3.5784199e-08 1.3986476e-07 -2.096227e-07 -3.7594656e-08 -409.91008 0 1494263 -409.91008 -409.91008 -8.5312445e-08 -4.3801887e-10 -6.5877546e-08 -1.8962177e-07 -409.91008 0 Loop time of 0.665331 on 1 procs for 753 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.90328316 -409.910076683 -409.910076683 Force two-norm initial, final = 1.13733 1.72197e-10 Force max component initial, final = 1.07518 1.6237e-10 Final line search alpha, max atom move = 1 1.6237e-10 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5478 | 0.5478 | 0.5478 | 0.0 | 82.33 Neigh | 0.029454 | 0.029454 | 0.029454 | 0.0 | 4.43 Comm | 0.021476 | 0.021476 | 0.021476 | 0.0 | 3.23 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00078058 | 0.00078058 | 0.00078058 | 0.0 | 0.12 Other | | 0.06567 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 1494263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494263 -409.8196 -409.8196 348.76132 -152.134 12.275658 1186.1423 -409.8196 0 1494300 -409.82517 -409.82517 -15.97963 62.539604 -90.856909 -19.621584 -409.82517 0 1494400 -409.82546 -409.82546 -0.056323142 18.397204 -17.173167 -1.3930065 -409.82546 0 1494500 -409.82546 -409.82546 0.68721014 1.3392107 -0.2747043 0.99712408 -409.82546 0 1494600 -409.82546 -409.82546 0.21003161 0.39330889 -0.33320705 0.56999299 -409.82546 0 1494700 -409.82546 -409.82546 0.15537371 0.25019073 -0.044065471 0.25999586 -409.82546 0 1494800 -409.82546 -409.82546 7.3606017e-05 4.5753786e-05 0.00018417115 -9.1068819e-06 -409.82546 0 1494900 -409.82546 -409.82546 -2.2188454e-06 -1.9858349e-05 -9.5685928e-06 2.2770405e-05 -409.82546 0 1494962 -409.82546 -409.82546 4.6963253e-09 3.9680785e-08 3.1497015e-08 -5.7088824e-08 -409.82546 0 Loop time of 0.564542 on 1 procs for 699 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.819602135 -409.825464618 -409.825464618 Force two-norm initial, final = 1.07417 1.22735e-10 Force max component initial, final = 1.01617 4.89007e-11 Final line search alpha, max atom move = 1 4.89007e-11 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46375 | 0.46375 | 0.46375 | 0.0 | 82.15 Neigh | 0.026843 | 0.026843 | 0.026843 | 0.0 | 4.75 Comm | 0.01913 | 0.01913 | 0.01913 | 0.0 | 3.39 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.02 Modify | 0.00067091 | 0.00067091 | 0.00067091 | 0.0 | 0.12 Other | | 0.05402 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 1494962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494962 -409.74675 -409.74675 311.29134 -146.91222 13.780717 1067.0055 -409.74675 0 1495000 -409.7512 -409.7512 43.367563 114.47974 4.5834736 11.039472 -409.7512 0 1495100 -409.7514 -409.7514 -0.070410825 -0.32561675 -0.11028792 0.22467219 -409.7514 0 1495200 -409.7514 -409.7514 -0.050878968 -0.2923591 -0.57340987 0.71313206 -409.7514 0 1495300 -409.7514 -409.7514 0.016760568 0.012044959 0.015179276 0.023057469 -409.7514 0 1495400 -409.7514 -409.7514 1.1008259e-05 0.00023574857 -0.00024168865 3.8964851e-05 -409.7514 0 1495466 -409.7514 -409.7514 8.3673405e-08 -2.9684133e-07 6.7788814e-07 -1.3002659e-07 -409.7514 0 Loop time of 0.429411 on 1 procs for 504 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.746747749 -409.751397756 -409.751397756 Force two-norm initial, final = 0.966008 8.3973e-10 Force max component initial, final = 0.914391 5.81078e-10 Final line search alpha, max atom move = 1 5.81078e-10 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34285 | 0.34285 | 0.34285 | 0.0 | 79.84 Neigh | 0.031634 | 0.031634 | 0.031634 | 0.0 | 7.37 Comm | 0.014441 | 0.014441 | 0.014441 | 0.0 | 3.36 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.02 Modify | 0.00043273 | 0.00043273 | 0.00043273 | 0.0 | 0.10 Other | | 0.03996 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 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 : 1495466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495466 -409.68561 -409.68561 264.29676 -130.58879 11.825911 911.65317 -409.68561 0 1495500 -409.68883 -409.68883 -67.183012 -113.8996 -41.338844 -46.310596 -409.68883 0 1495600 -409.68898 -409.68898 2.4998784 3.62007 1.396609 2.4829563 -409.68898 0 1495700 -409.68898 -409.68898 -0.17519133 0.82712911 -0.74927708 -0.60342602 -409.68898 0 1495800 -409.68898 -409.68898 -0.45313649 -0.2558044 -0.37576782 -0.72783727 -409.68898 0 1495900 -409.68898 -409.68898 0.1413942 0.15851601 0.11693333 0.14873325 -409.68898 0 1496000 -409.68898 -409.68898 0.40326247 0.4291242 0.34932369 0.43133951 -409.68898 0 1496100 -409.68898 -409.68898 0.17100721 0.094465267 0.25624053 0.16231583 -409.68898 0 1496200 -409.68898 -409.68898 -0.0042491689 -0.005061472 -0.004367766 -0.0033182687 -409.68898 0 1496300 -409.68898 -409.68898 -1.0444917e-06 -2.5094825e-05 4.5295735e-05 -2.3334385e-05 -409.68898 0 1496400 -409.68898 -409.68898 -4.3184705e-07 -4.3217791e-07 -4.8723765e-07 -3.761256e-07 -409.68898 0 1496467 -409.68898 -409.68898 6.4793778e-09 3.9410672e-08 2.9208195e-09 -2.2893358e-08 -409.68898 0 Loop time of 0.803858 on 1 procs for 1001 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 = -409.68561117 -409.688979839 -409.688979839 Force two-norm initial, final = 0.825423 4.07855e-11 Force max component initial, final = 0.781481 3.37959e-11 Final line search alpha, max atom move = 1 3.37959e-11 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67123 | 0.67123 | 0.67123 | 0.0 | 83.50 Neigh | 0.027438 | 0.027438 | 0.027438 | 0.0 | 3.41 Comm | 0.025869 | 0.025869 | 0.025869 | 0.0 | 3.22 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.00096536 | 0.00096536 | 0.00096536 | 0.0 | 0.12 Other | | 0.07816 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 68 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1496467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496467 -409.636 -409.636 215.80094 -99.113529 6.6853327 739.83102 -409.636 0 1496500 -409.63809 -409.63809 12.976369 0.44978303 -1.1252159 39.604539 -409.63809 0 1496600 -409.63823 -409.63823 -4.2060987 -8.0562066 2.4012592 -6.9633486 -409.63823 0 1496700 -409.63823 -409.63823 -1.1256219 -2.3826792 -1.1658263 0.17163971 -409.63823 0 1496800 -409.63823 -409.63823 -0.0093202418 -0.0012781235 -0.0077722737 -0.018910328 -409.63823 0 1496900 -409.63823 -409.63823 -0.00021779484 -0.00035908582 -2.9128265e-05 -0.00026517043 -409.63823 0 1496956 -409.63823 -409.63823 3.7768845e-06 -0.00011351769 9.2524976e-05 3.2323368e-05 -409.63823 0 Loop time of 0.399004 on 1 procs for 489 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 = -409.6360032 -409.638226071 -409.638226071 Force two-norm initial, final = 0.669017 1.31196e-07 Force max component initial, final = 0.634349 9.73613e-08 Final line search alpha, max atom move = 1 9.73613e-08 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32027 | 0.32027 | 0.32027 | 0.0 | 80.27 Neigh | 0.027374 | 0.027374 | 0.027374 | 0.0 | 6.86 Comm | 0.013494 | 0.013494 | 0.013494 | 0.0 | 3.38 Output | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 0.02 Modify | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.11 Other | | 0.03734 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 1496956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496956 -409.59763 -409.59763 171.12049 -53.295224 2.3657949 564.29091 -409.59763 0 1497000 -409.59888 -409.59888 4.3123852 -7.5157647 10.843454 9.6094666 -409.59888 0 1497100 -409.59893 -409.59893 -0.56424144 -0.31152006 -0.98778704 -0.39341722 -409.59893 0 1497200 -409.59893 -409.59893 -0.072681238 -0.14656933 -0.24349669 0.17202231 -409.59893 0 1497300 -409.59893 -409.59893 -0.037219824 -0.05631914 -0.020685641 -0.03465469 -409.59893 0 1497400 -409.59893 -409.59893 -9.588579e-05 -0.00013601326 5.7078663e-05 -0.00020872277 -409.59893 0 1497500 -409.59893 -409.59893 -1.2728948e-06 -1.1061701e-06 -9.9385228e-07 -1.7186621e-06 -409.59893 0 1497600 -409.59893 -409.59893 -4.5829277e-08 -5.5620959e-08 -2.8214402e-08 -5.3652469e-08 -409.59893 0 1497627 -409.59893 -409.59893 3.9719795e-09 2.525546e-08 1.009785e-08 -2.3437371e-08 -409.59893 0 Loop time of 0.507343 on 1 procs for 671 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.597626521 -409.598934777 -409.598934777 Force two-norm initial, final = 0.508406 3.57999e-11 Force max component initial, final = 0.483934 2.16636e-11 Final line search alpha, max atom move = 1 2.16636e-11 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42318 | 0.42318 | 0.42318 | 0.0 | 83.41 Neigh | 0.018679 | 0.018679 | 0.018679 | 0.0 | 3.68 Comm | 0.016351 | 0.016351 | 0.016351 | 0.0 | 3.22 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.03 Modify | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 0.12 Other | | 0.04842 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1497627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497627 -409.57076 -409.57076 124.78189 -12.477797 -0.18927645 387.01274 -409.57076 0 1497700 -409.57138 -409.57138 -8.6609752 -8.4774053 -6.1690044 -11.336516 -409.57138 0 1497800 -409.57138 -409.57138 -0.45951547 -1.2791655 -0.71362445 0.61424354 -409.57138 0 1497900 -409.57138 -409.57138 -1.1846034 -1.9332861 -1.4580396 -0.16248435 -409.57138 0 1498000 -409.57138 -409.57138 -0.68364132 -0.36462042 -0.81076772 -0.87553583 -409.57138 0 1498100 -409.57138 -409.57138 -0.029465539 -0.028365702 -0.054573278 -0.0054576374 -409.57138 0 1498200 -409.57138 -409.57138 -0.028801457 -0.01947008 -0.041415844 -0.025518447 -409.57138 0 1498300 -409.57138 -409.57138 -0.00011561541 0.0002889819 -0.00022676382 -0.00040906432 -409.57138 0 1498400 -409.57138 -409.57138 -1.3795913e-08 -7.9172917e-07 2.4610789e-07 5.0423354e-07 -409.57138 0 1498500 -409.57138 -409.57138 1.5233148e-10 5.9240141e-10 1.3370184e-09 -1.4724253e-09 -409.57138 0 1498519 -409.57138 -409.57138 2.5352891e-09 4.3353281e-09 1.540962e-09 1.7295772e-09 -409.57138 0 Loop time of 0.674099 on 1 procs for 892 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 = -409.570755084 -409.571384931 -409.571384931 Force two-norm initial, final = 0.347746 4.64333e-12 Force max component initial, final = 0.331955 3.71905e-12 Final line search alpha, max atom move = 1 3.71905e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56863 | 0.56863 | 0.56863 | 0.0 | 84.35 Neigh | 0.018053 | 0.018053 | 0.018053 | 0.0 | 2.68 Comm | 0.021235 | 0.021235 | 0.021235 | 0.0 | 3.15 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00077868 | 0.00077868 | 0.00077868 | 0.0 | 0.12 Other | | 0.06524 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 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 : 1498519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498519 -409.55626 -409.55626 70.80768 8.156595 -3.6734444 207.93989 -409.55626 0 1498600 -409.55644 -409.55644 -7.382843 -7.4873459 -0.88115589 -13.780027 -409.55644 0 1498700 -409.55645 -409.55645 -0.16929813 -0.11128385 -0.32143885 -0.075171684 -409.55645 0 1498800 -409.55645 -409.55645 -0.16817451 -0.47974268 -0.2107825 0.18600165 -409.55645 0 1498900 -409.55645 -409.55645 0.059826246 0.30075626 -0.25541356 0.13413604 -409.55645 0 1499000 -409.55645 -409.55645 0.0010539173 0.00043234946 -7.1111236e-05 0.0028005136 -409.55645 0 1499100 -409.55645 -409.55645 9.1273308e-07 -2.0555439e-05 -8.2472413e-06 3.1540879e-05 -409.55645 0 1499200 -409.55645 -409.55645 2.4270926e-08 -3.5316626e-06 2.2760585e-06 1.3284169e-06 -409.55645 0 1499300 -409.55645 -409.55645 -6.1153497e-08 -1.6439644e-07 1.1723842e-07 -1.3630247e-07 -409.55645 0 1499341 -409.55645 -409.55645 3.1427345e-09 5.9122458e-09 3.0348138e-09 4.8114382e-10 -409.55645 0 Loop time of 0.652437 on 1 procs for 822 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 = -409.556256807 -409.556447472 -409.556447472 Force two-norm initial, final = 0.187253 6.65965e-12 Force max component initial, final = 0.178379 5.07206e-12 Final line search alpha, max atom move = 1 5.07206e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55275 | 0.55275 | 0.55275 | 0.0 | 84.72 Neigh | 0.012277 | 0.012277 | 0.012277 | 0.0 | 1.88 Comm | 0.020669 | 0.020669 | 0.020669 | 0.0 | 3.17 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00080132 | 0.00080132 | 0.00080132 | 0.0 | 0.12 Other | | 0.0658 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1499341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499341 -409.55494 -409.55494 11.827776 14.829056 -9.5828643 30.237137 -409.55494 0 1499400 -409.55495 -409.55495 -0.054914065 -1.3106871 -0.097586918 1.2435319 -409.55495 0 1499500 -409.55495 -409.55495 0.062352197 -0.27343571 -0.040442843 0.50093514 -409.55495 0 1499600 -409.55495 -409.55495 -0.035798753 0.062988191 -0.024669139 -0.14571531 -409.55495 0 1499700 -409.55495 -409.55495 -0.65148923 -0.51916987 -0.64158424 -0.79371356 -409.55495 0 1499800 -409.55495 -409.55495 0.0013311294 0.0076314391 -0.0087103871 0.0050723362 -409.55495 0 1499900 -409.55495 -409.55495 8.8993185e-06 -0.00066178465 0.0019734845 -0.0012850019 -409.55495 0 1500000 -409.55495 -409.55495 -5.7016985e-06 -5.5827902e-06 -3.268084e-05 2.1158535e-05 -409.55495 0 1500100 -409.55495 -409.55495 -1.040394e-06 -1.1831728e-06 -1.2820445e-06 -6.5596464e-07 -409.55495 0 1500200 -409.55495 -409.55495 -2.4154604e-08 -3.4494294e-08 -2.068409e-08 -1.7285429e-08 -409.55495 0 1500237 -409.55495 -409.55495 -1.036709e-09 4.0949179e-09 -1.6660154e-09 -5.5390295e-09 -409.55495 0 Loop time of 0.745367 on 1 procs for 896 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.554940436 -409.554953363 -409.554953363 Force two-norm initial, final = 0.0334907 6.65108e-12 Force max component initial, final = 0.0259403 4.7519e-12 Final line search alpha, max atom move = 1 4.7519e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63955 | 0.63955 | 0.63955 | 0.0 | 85.80 Neigh | 0.0031691 | 0.0031691 | 0.0031691 | 0.0 | 0.43 Comm | 0.023537 | 0.023537 | 0.023537 | 0.0 | 3.16 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.02 Modify | 0.00093341 | 0.00093341 | 0.00093341 | 0.0 | 0.13 Other | | 0.078 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1500237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500237 -409.56676 -409.56676 -47.476759 16.486848 -15.289929 -143.6272 -409.56676 0 1500300 -409.56686 -409.56686 -1.4473369 5.3201812 -7.9870624 -1.6751295 -409.56686 0 1500400 -409.56686 -409.56686 1.0046359 -0.19402059 2.3603622 0.847566 -409.56686 0 1500500 -409.56686 -409.56686 -0.10739713 0.72953764 -0.15659186 -0.89513716 -409.56686 0 1500600 -409.56686 -409.56686 0.30176675 0.49364361 0.29164258 0.12001405 -409.56686 0 1500700 -409.56686 -409.56686 0.010014874 0.004205306 -0.0081401557 0.033979473 -409.56686 0 1500781 -409.56686 -409.56686 -0.01136461 -0.0098329708 -0.015201115 -0.0090597457 -409.56686 0 Loop time of 0.426896 on 1 procs for 544 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 = -409.5667596 -409.566863722 -409.566863722 Force two-norm initial, final = 0.131581 2.01106e-05 Force max component initial, final = 0.123218 1.30406e-05 Final line search alpha, max atom move = 1 1.30406e-05 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36059 | 0.36059 | 0.36059 | 0.0 | 84.47 Neigh | 0.0098608 | 0.0098608 | 0.0098608 | 0.0 | 2.31 Comm | 0.013356 | 0.013356 | 0.013356 | 0.0 | 3.13 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.12 Other | | 0.04248 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 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 : 1500781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500781 -409.59075 -409.59075 -102.4862 23.740329 -17.375255 -313.82369 -409.59075 0 1500800 -409.59117 -409.59117 14.984334 5.2607424 -51.933716 91.625976 -409.59117 0 1500900 -409.59121 -409.59121 -5.1479938 -6.0215697 -5.9931119 -3.4292998 -409.59121 0 1501000 -409.59121 -409.59121 0.3327058 0.41846897 0.25918054 0.32046789 -409.59121 0 1501100 -409.59121 -409.59121 0.070352559 0.09576653 0.24382886 -0.12853771 -409.59121 0 1501200 -409.59121 -409.59121 0.13571256 0.22105837 0.17420516 0.011874134 -409.59121 0 1501300 -409.59121 -409.59121 0.00095978407 0.0025820815 -0.003746861 0.0040441317 -409.59121 0 1501400 -409.59121 -409.59121 2.6015124e-05 3.6117031e-05 -1.3196815e-05 5.5125156e-05 -409.59121 0 1501500 -409.59121 -409.59121 5.1874571e-08 1.7210867e-06 -1.1425967e-06 -4.2286633e-07 -409.59121 0 1501599 -409.59121 -409.59121 -3.664441e-09 -7.1601218e-09 -2.8925216e-09 -9.4067968e-10 -409.59121 0 Loop time of 0.656667 on 1 procs for 818 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.590754495 -409.59120564 -409.59120564 Force two-norm initial, final = 0.283734 1.57796e-11 Force max component initial, final = 0.269218 6.14165e-12 Final line search alpha, max atom move = 1 6.14165e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55068 | 0.55068 | 0.55068 | 0.0 | 83.86 Neigh | 0.0183 | 0.0183 | 0.0183 | 0.0 | 2.79 Comm | 0.021174 | 0.021174 | 0.021174 | 0.0 | 3.22 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.11 Other | | 0.06561 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 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 : 1501599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501599 -409.6259 -409.6259 -150.62567 48.869866 -16.891158 -483.85572 -409.6259 0 1501600 -409.62595 -409.62595 136.71444 198.02077 166.94089 45.181641 -409.62595 0 1501700 -409.62694 -409.62694 4.8916879 5.3828275 3.1464352 6.1458011 -409.62694 0 1501800 -409.62694 -409.62694 -0.35685122 1.4471241 -1.0347797 -1.4828981 -409.62694 0 1501900 -409.62694 -409.62694 -0.87434178 0.086936498 -1.4927253 -1.2172365 -409.62694 0 1502000 -409.62694 -409.62694 0.0011961565 0.037355407 0.11774775 -0.15151469 -409.62694 0 1502062 -409.62694 -409.62694 0.0076380174 0.014788464 0.0077363748 0.0003892138 -409.62694 0 Loop time of 0.384717 on 1 procs for 463 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 = -409.625900351 -409.626941998 -409.626941998 Force two-norm initial, final = 0.436661 2.02519e-05 Force max component initial, final = 0.415042 1.26827e-05 Final line search alpha, max atom move = 1 1.26827e-05 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30648 | 0.30648 | 0.30648 | 0.0 | 79.66 Neigh | 0.027982 | 0.027982 | 0.027982 | 0.0 | 7.27 Comm | 0.013025 | 0.013025 | 0.013025 | 0.0 | 3.39 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00042439 | 0.00042439 | 0.00042439 | 0.0 | 0.11 Other | | 0.03673 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 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 : 1502062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502062 -409.67199 -409.67199 -198.14463 83.049087 -17.694307 -659.78868 -409.67199 0 1502100 -409.67382 -409.67382 -23.052429 -31.007633 -43.92159 5.771936 -409.67382 0 1502200 -409.67389 -409.67389 4.2463452 -0.75104996 2.2421523 11.247933 -409.67389 0 1502300 -409.67389 -409.67389 2.7107205 2.839464 5.7695846 -0.47688705 -409.67389 0 1502400 -409.67389 -409.67389 1.9845118 1.7259051 0.21814824 4.0094822 -409.67389 0 1502500 -409.67389 -409.67389 0.18829846 0.14849821 0.19841382 0.21798334 -409.67389 0 1502600 -409.67389 -409.67389 -0.003245484 -0.032316526 0.050489881 -0.027909807 -409.67389 0 1502700 -409.67389 -409.67389 0.00050465419 -0.0024612693 -0.0011840207 0.0051592525 -409.67389 0 1502800 -409.67389 -409.67389 -0.001335005 -0.00087651478 -0.0015316948 -0.0015968055 -409.67389 0 1502900 -409.67389 -409.67389 -6.1626823e-08 -5.7177393e-08 -7.3116151e-08 -5.4586924e-08 -409.67389 0 1503000 -409.67389 -409.67389 -2.3828687e-08 -1.5613632e-08 -2.9488778e-08 -2.6383649e-08 -409.67389 0 1503017 -409.67389 -409.67389 2.0036523e-09 9.7264448e-10 2.8415031e-09 2.1968093e-09 -409.67389 0 Loop time of 0.74548 on 1 procs for 955 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.671989649 -409.67388856 -409.67388856 Force two-norm initial, final = 0.595149 4.44959e-12 Force max component initial, final = 0.56587 2.43658e-12 Final line search alpha, max atom move = 1 2.43658e-12 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62379 | 0.62379 | 0.62379 | 0.0 | 83.68 Neigh | 0.022296 | 0.022296 | 0.022296 | 0.0 | 2.99 Comm | 0.024334 | 0.024334 | 0.024334 | 0.0 | 3.26 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00091028 | 0.00091028 | 0.00091028 | 0.0 | 0.12 Other | | 0.07396 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 1503017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503017 -409.72975 -409.72975 -251.5135 105.12741 -21.285225 -838.3827 -409.72975 0 1503100 -409.7327 -409.7327 15.311087 24.732499 -10.610986 31.811747 -409.7327 0 1503200 -409.73278 -409.73278 7.7768734 6.9651163 3.8686031 12.496901 -409.73278 0 1503300 -409.73279 -409.73279 -2.6335039 -1.6767581 -5.1254646 -1.098289 -409.73279 0 1503400 -409.73279 -409.73279 -0.20180487 -0.26403129 -0.065994199 -0.27538911 -409.73279 0 1503500 -409.73279 -409.73279 -0.00061792981 -0.00073847153 -0.0015785201 0.00046320218 -409.73279 0 1503600 -409.73279 -409.73279 -1.0775666e-05 1.4860645e-06 -7.2670451e-06 -2.6546019e-05 -409.73279 0 1503700 -409.73279 -409.73279 -4.3605756e-07 -7.2411698e-07 -2.3599619e-07 -3.480595e-07 -409.73279 0 1503800 -409.73279 -409.73279 1.8374629e-08 3.1251137e-08 1.4897858e-08 8.9748906e-09 -409.73279 0 1503878 -409.73279 -409.73279 -1.3431724e-09 -3.0664922e-09 -1.6192795e-09 6.5625442e-10 -409.73279 0 Loop time of 0.725737 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 = -409.729747329 -409.732788158 -409.732788158 Force two-norm initial, final = 0.754704 3.28285e-12 Force max component initial, final = 0.7189 2.62849e-12 Final line search alpha, max atom move = 1 2.62849e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57838 | 0.57838 | 0.57838 | 0.0 | 79.69 Neigh | 0.050482 | 0.050482 | 0.050482 | 0.0 | 6.96 Comm | 0.024621 | 0.024621 | 0.024621 | 0.0 | 3.39 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.02 Modify | 0.00084519 | 0.00084519 | 0.00084519 | 0.0 | 0.12 Other | | 0.07124 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 Neighbor list builds = 116 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1503878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503878 -409.80013 -409.80013 -304.33372 112.01603 -24.852507 -1000.1647 -409.80013 0 1503900 -409.80413 -409.80413 58.283739 -18.729933 70.554528 123.02662 -409.80413 0 1504000 -409.80448 -409.80448 -2.360879 -0.20785972 -3.8960954 -2.9786819 -409.80448 0 1504100 -409.80449 -409.80449 -0.24148716 -0.083074559 -0.30492342 -0.33646349 -409.80449 0 1504200 -409.80449 -409.80449 -0.084882778 -0.10734795 -0.041809769 -0.10549062 -409.80449 0 1504300 -409.80449 -409.80449 0.15767081 0.1747852 0.1502125 0.14801472 -409.80449 0 1504400 -409.80449 -409.80449 1.8931478e-05 0.0016385167 -0.0010878276 -0.00049389459 -409.80449 0 1504500 -409.80449 -409.80449 4.6194801e-06 4.3117311e-06 3.1660376e-06 6.3806715e-06 -409.80449 0 1504579 -409.80449 -409.80449 5.8720516e-07 2.2937893e-06 -1.59163e-06 1.0594562e-06 -409.80449 0 Loop time of 0.589678 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 = -409.800126901 -409.80448726 -409.80448726 Force two-norm initial, final = 0.898535 2.5728e-09 Force max component initial, final = 0.857407 1.9655e-09 Final line search alpha, max atom move = 1 1.9655e-09 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48135 | 0.48135 | 0.48135 | 0.0 | 81.63 Neigh | 0.028323 | 0.028323 | 0.028323 | 0.0 | 4.80 Comm | 0.019959 | 0.019959 | 0.019959 | 0.0 | 3.38 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.11 Other | | 0.05925 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 1504579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504579 -409.88313 -409.88313 -344.22739 113.51754 -24.612433 -1121.5873 -409.88313 0 1504600 -409.88822 -409.88822 55.195713 160.36917 52.167729 -46.949758 -409.88822 0 1504700 -409.88874 -409.88874 -1.271772 1.6269864 0.53357169 -5.9758741 -409.88874 0 1504800 -409.88874 -409.88874 0.39665846 7.3172873 -2.9970017 -3.1303103 -409.88874 0 1504900 -409.88874 -409.88874 2.5672062 3.5587971 3.0064837 1.1363377 -409.88874 0 1505000 -409.88874 -409.88874 -0.0061023984 0.00018266374 -0.01804322 -0.00044663854 -409.88874 0 1505100 -409.88874 -409.88874 -0.00047607283 0.0060260286 -0.0065932505 -0.00086099659 -409.88874 0 1505200 -409.88874 -409.88874 2.181563e-05 1.4006216e-05 1.2234446e-05 3.9206229e-05 -409.88874 0 1505300 -409.88874 -409.88874 9.4791086e-08 -2.617018e-07 1.0554181e-07 4.4053325e-07 -409.88874 0 1505394 -409.88874 -409.88874 1.0328e-09 -1.1040831e-08 -5.8456751e-09 1.9984906e-08 -409.88874 0 Loop time of 0.65756 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 = -409.883128344 -409.888741381 -409.888741381 Force two-norm initial, final = 1.00743 2.15162e-11 Force max component initial, final = 0.961206 1.71298e-11 Final line search alpha, max atom move = 1 1.71298e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54085 | 0.54085 | 0.54085 | 0.0 | 82.25 Neigh | 0.026897 | 0.026897 | 0.026897 | 0.0 | 4.09 Comm | 0.022397 | 0.022397 | 0.022397 | 0.0 | 3.41 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 0.11 Other | | 0.06653 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1505394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505394 -409.97705 -409.97705 -369.3795 106.49592 -22.378463 -1192.256 -409.97705 0 1505400 -409.98169 -409.98169 164.89154 48.597475 320.19445 125.88271 -409.98169 0 1505500 -409.98358 -409.98358 -12.712774 -45.090798 53.748258 -46.79578 -409.98358 0 1505600 -409.98363 -409.98363 0.79685066 0.66614515 0.99948178 0.72492505 -409.98363 0 1505700 -409.98363 -409.98363 0.35789144 0.39444174 0.26450371 0.41472886 -409.98363 0 1505800 -409.98363 -409.98363 -0.034470539 0.0025501651 -0.12410149 0.018139704 -409.98363 0 1505900 -409.98363 -409.98363 -0.01466287 -0.013852127 -0.0108786 -0.019257885 -409.98363 0 1506000 -409.98363 -409.98363 0.00044435421 -0.00018467074 0.00072352795 0.00079420541 -409.98363 0 1506100 -409.98363 -409.98363 -2.5377519e-05 -2.5165812e-05 -2.5520664e-05 -2.5446082e-05 -409.98363 0 1506200 -409.98363 -409.98363 1.6990298e-08 1.6584817e-08 1.227716e-08 2.2108917e-08 -409.98363 0 1506263 -409.98363 -409.98363 1.2842706e-08 1.8624886e-08 1.5112452e-08 4.7907788e-09 -409.98363 0 Loop time of 0.697839 on 1 procs for 869 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.977046675 -409.983630147 -409.983630147 Force two-norm initial, final = 1.07198 2.10804e-11 Force max component initial, final = 1.02143 1.59475e-11 Final line search alpha, max atom move = 1 1.59475e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57632 | 0.57632 | 0.57632 | 0.0 | 82.59 Neigh | 0.026353 | 0.026353 | 0.026353 | 0.0 | 3.78 Comm | 0.023157 | 0.023157 | 0.023157 | 0.0 | 3.32 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00086784 | 0.00086784 | 0.00086784 | 0.0 | 0.12 Other | | 0.07098 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 1506263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506263 -410.07857 -410.07857 -382.77276 80.752007 -16.935249 -1212.135 -410.07857 0 1506300 -410.0853 -410.0853 25.76078 -95.790295 35.373231 137.69941 -410.0853 0 1506400 -410.08568 -410.08568 2.6330604 5.0490125 2.4417926 0.40837595 -410.08568 0 1506500 -410.08569 -410.08569 -1.0895633 -3.0839123 3.1008697 -3.2856474 -410.08569 0 1506600 -410.08569 -410.08569 0.049652623 0.051910008 -0.020360425 0.11740829 -410.08569 0 1506700 -410.08569 -410.08569 -0.0095459433 -0.0093785184 -0.015444091 -0.00381522 -410.08569 0 1506800 -410.08569 -410.08569 -0.00052612198 0.00020813122 -0.0011810676 -0.00060542958 -410.08569 0 1506900 -410.08569 -410.08569 -6.4247146e-06 -4.6675725e-05 2.9125543e-06 2.4489027e-05 -410.08569 0 1507000 -410.08569 -410.08569 -1.1799464e-06 -1.2668337e-06 -1.0974295e-06 -1.175576e-06 -410.08569 0 1507100 -410.08569 -410.08569 5.9238002e-09 -7.5820305e-09 -1.1168662e-10 2.5465118e-08 -410.08569 0 1507109 -410.08569 -410.08569 1.2906451e-09 4.9772196e-09 -4.4220771e-11 -1.0610635e-09 -410.08569 0 Loop time of 0.728903 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 = -410.078570999 -410.0856916 -410.0856916 Force two-norm initial, final = 1.091 7.9576e-12 Force max component initial, final = 1.0381 4.26022e-12 Final line search alpha, max atom move = 1 4.26022e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5897 | 0.5897 | 0.5897 | 0.0 | 80.90 Neigh | 0.037923 | 0.037923 | 0.037923 | 0.0 | 5.20 Comm | 0.024922 | 0.024922 | 0.024922 | 0.0 | 3.42 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.03 Modify | 0.00091124 | 0.00091124 | 0.00091124 | 0.0 | 0.13 Other | | 0.07525 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 1507109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507109 -410.18286 -410.18286 -377.31058 43.100993 1.6346822 -1176.6674 -410.18286 0 1507200 -410.18982 -410.18982 4.3996241 16.536549 40.271612 -43.609289 -410.18982 0 1507300 -410.18988 -410.18988 -1.138138 -1.5471799 -1.6893388 -0.17789518 -410.18988 0 1507400 -410.18989 -410.18989 -1.5581351 0.57221002 -2.3886135 -2.8580019 -410.18989 0 1507500 -410.18989 -410.18989 -0.16808921 -0.88631831 0.68991369 -0.30786301 -410.18989 0 1507600 -410.18989 -410.18989 1.0594121 1.4129774 1.1507858 0.614473 -410.18989 0 1507700 -410.18989 -410.18989 -0.19017539 0.19026962 -0.26021867 -0.50057714 -410.18989 0 1507800 -410.18989 -410.18989 -0.057550513 0.092570747 0.026093054 -0.29131534 -410.18989 0 1507900 -410.18989 -410.18989 -0.00012797771 -2.6231983e-05 -0.00022131439 -0.00013638675 -410.18989 0 1508000 -410.18989 -410.18989 4.5996247e-09 -5.2948076e-08 6.1970861e-08 4.7760895e-09 -410.18989 0 1508053 -410.18989 -410.18989 1.7129115e-09 2.0376968e-08 4.9793593e-09 -2.0217593e-08 -410.18989 0 Loop time of 0.785731 on 1 procs for 944 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.182855063 -410.189887342 -410.189887342 Force two-norm initial, final = 1.06048 3.2503e-11 Force max component initial, final = 1.00738 1.7436e-11 Final line search alpha, max atom move = 1 1.7436e-11 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64931 | 0.64931 | 0.64931 | 0.0 | 82.64 Neigh | 0.027245 | 0.027245 | 0.027245 | 0.0 | 3.47 Comm | 0.026438 | 0.026438 | 0.026438 | 0.0 | 3.36 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00098825 | 0.00098825 | 0.00098825 | 0.0 | 0.13 Other | | 0.08158 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1508053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508053 -410.28335 -410.28335 -347.22413 -1.2712408 39.034722 -1079.4359 -410.28335 0 1508100 -410.28938 -410.28938 -17.89263 -0.045142903 17.237171 -70.869919 -410.28938 0 1508200 -410.28953 -410.28953 0.46286906 -1.0721254 1.1804964 1.2802362 -410.28953 0 1508300 -410.28954 -410.28954 0.11303693 -0.13571649 -0.42120252 0.89602981 -410.28954 0 1508400 -410.28954 -410.28954 0.0096673082 0.016942968 -0.011299149 0.023358105 -410.28954 0 1508500 -410.28954 -410.28954 -3.0557466e-05 0.00076870863 -0.0001631225 -0.00069725853 -410.28954 0 1508567 -410.28954 -410.28954 7.0335535e-05 7.4438889e-05 9.1347737e-05 4.5219981e-05 -410.28954 0 Loop time of 0.429345 on 1 procs for 514 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.283354408 -410.28953682 -410.28953682 Force two-norm initial, final = 0.975309 1.08109e-07 Force max component initial, final = 0.923835 7.81545e-08 Final line search alpha, max atom move = 1 7.81545e-08 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3466 | 0.3466 | 0.3466 | 0.0 | 80.73 Neigh | 0.02425 | 0.02425 | 0.02425 | 0.0 | 5.65 Comm | 0.014765 | 0.014765 | 0.014765 | 0.0 | 3.44 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.12 Other | | 0.04313 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 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 : 1508567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508567 -410.37227 -410.37227 -293.26731 -55.99369 91.858271 -915.66651 -410.37227 0 1508600 -410.37668 -410.37668 -18.54007 -13.503776 -28.25319 -13.863244 -410.37668 0 1508700 -410.37689 -410.37689 0.45473601 -2.7834379 4.4592357 -0.31158971 -410.37689 0 1508800 -410.37689 -410.37689 3.2811044 2.5349807 2.5610813 4.7472511 -410.37689 0 1508900 -410.3769 -410.3769 -0.40935607 0.47566737 -1.185578 -0.51815759 -410.3769 0 1509000 -410.3769 -410.3769 0.5186829 0.72222754 0.14060871 0.69321246 -410.3769 0 1509100 -410.3769 -410.3769 0.13400179 0.15508205 0.096125101 0.15079822 -410.3769 0 1509200 -410.3769 -410.3769 0.023088207 -0.01472007 0.012881247 0.071103443 -410.3769 0 1509300 -410.3769 -410.3769 0.16132745 0.17433663 0.12828307 0.18136265 -410.3769 0 1509400 -410.3769 -410.3769 2.663988e-05 0.0057735297 -0.0054388296 -0.00025478045 -410.3769 0 1509500 -410.3769 -410.3769 -4.5855478e-08 1.6719426e-06 -2.6633033e-06 8.5379424e-07 -410.3769 0 1509600 -410.3769 -410.3769 4.5155191e-09 -8.0483514e-08 7.4247848e-08 1.9782223e-08 -410.3769 0 1509700 -410.3769 -410.3769 -6.6099194e-10 1.7842548e-08 -8.5587226e-09 -1.1266801e-08 -410.3769 0 1509701 -410.3769 -410.3769 1.323031e-08 7.7048605e-09 1.3217816e-08 1.8768253e-08 -410.3769 0 Loop time of 0.941753 on 1 procs for 1134 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.372268856 -410.37689628 -410.37689628 Force two-norm initial, final = 0.833866 2.38382e-11 Force max component initial, final = 0.783448 1.60615e-11 Final line search alpha, max atom move = 1 1.60615e-11 Iterations, force evaluations = 1134 2268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78002 | 0.78002 | 0.78002 | 0.0 | 82.83 Neigh | 0.031468 | 0.031468 | 0.031468 | 0.0 | 3.34 Comm | 0.031603 | 0.031603 | 0.031603 | 0.0 | 3.36 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.02 Modify | 0.0011153 | 0.0011153 | 0.0011153 | 0.0 | 0.12 Other | | 0.09731 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 1509701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509701 -410.44177 -410.44177 -218.29348 -121.54206 153.08348 -686.42184 -410.44177 0 1509800 -410.44447 -410.44447 -1.5971888 -0.62645759 -2.8120854 -1.3530234 -410.44447 0 1509900 -410.44448 -410.44448 1.2078374 0.85419633 2.2113826 0.55793308 -410.44448 0 1510000 -410.44448 -410.44448 0.10874139 0.18071083 0.39942955 -0.25391622 -410.44448 0 1510090 -410.44448 -410.44448 0.19982383 0.14039646 0.24751408 0.21156094 -410.44448 0 Loop time of 0.335982 on 1 procs for 389 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 = -410.441767735 -410.444479951 -410.444479951 Force two-norm initial, final = 0.645045 0.000305338 Force max component initial, final = 0.587166 0.000211656 Final line search alpha, max atom move = 1 0.000211656 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26607 | 0.26607 | 0.26607 | 0.0 | 79.19 Neigh | 0.024369 | 0.024369 | 0.024369 | 0.0 | 7.25 Comm | 0.011609 | 0.011609 | 0.011609 | 0.0 | 3.46 Output | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.02 Modify | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.12 Other | | 0.03348 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 Neighbor list builds = 60 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 : 1510090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510090 -410.48583 -410.48583 -128.17829 -191.52521 214.78962 -407.79929 -410.48583 0 1510100 -410.48671 -410.48671 -38.358006 1.8543654 -51.270168 -65.658215 -410.48671 0 1510200 -410.48687 -410.48687 0.45451687 -1.4949312 0.10490995 2.7535719 -410.48687 0 1510300 -410.48687 -410.48687 -0.091563233 0.22219132 -0.089598142 -0.40728287 -410.48687 0 1510400 -410.48687 -410.48687 -1.1889406 -1.8727924 -1.1883127 -0.50571669 -410.48687 0 1510500 -410.48687 -410.48687 -0.081028709 -0.10234157 -0.071699339 -0.06904522 -410.48687 0 1510600 -410.48687 -410.48687 -0.0029806094 0.0031942548 0.029733427 -0.04186951 -410.48687 0 1510700 -410.48687 -410.48687 -6.5660323e-05 -8.4609207e-06 -7.5374312e-05 -0.00011314573 -410.48687 0 1510800 -410.48687 -410.48687 -1.6759908e-06 -2.3342371e-06 -3.5858933e-07 -2.3351461e-06 -410.48687 0 1510900 -410.48687 -410.48687 -2.0476396e-08 -2.6891625e-08 -2.5142659e-08 -9.394905e-09 -410.48687 0 1510940 -410.48687 -410.48687 -4.7445149e-08 -5.6819427e-08 -4.1638426e-08 -4.3877594e-08 -410.48687 0 Loop time of 0.699767 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 = -410.485825029 -410.486871871 -410.486871871 Force two-norm initial, final = 0.446221 7.13522e-11 Force max component initial, final = 0.348772 4.85948e-11 Final line search alpha, max atom move = 1 4.85948e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5784 | 0.5784 | 0.5784 | 0.0 | 82.66 Neigh | 0.025287 | 0.025287 | 0.025287 | 0.0 | 3.61 Comm | 0.023256 | 0.023256 | 0.023256 | 0.0 | 3.32 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00082922 | 0.00082922 | 0.00082922 | 0.0 | 0.12 Other | | 0.07182 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 1510940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510940 -410.50217 -410.50217 -36.91573 -258.13495 266.19963 -118.81187 -410.50217 0 1511000 -410.50235 -410.50235 -4.9705496 -3.8451487 -6.5237907 -4.5427093 -410.50235 0 1511100 -410.50235 -410.50235 -0.21173051 -0.046110062 -0.191522 -0.39755948 -410.50235 0 1511200 -410.50235 -410.50235 0.021617149 -0.063041175 0.03181722 0.096075403 -410.50235 0 1511300 -410.50235 -410.50235 -0.0014417916 -0.0070325917 -0.0073857005 0.010092917 -410.50235 0 1511400 -410.50235 -410.50235 0.00056272162 -0.00033757334 0.0018383237 0.00018741451 -410.50235 0 1511500 -410.50235 -410.50235 -5.8715008e-07 6.4761916e-07 -4.9546133e-07 -1.9136081e-06 -410.50235 0 1511509 -410.50235 -410.50235 -3.6971225e-07 -3.3861923e-07 -7.5587091e-08 -6.9493042e-07 -410.50235 0 Loop time of 0.458287 on 1 procs for 569 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 = -410.502168667 -410.50234748 -410.50234748 Force two-norm initial, final = 0.336463 6.99409e-10 Force max component initial, final = 0.227646 5.94303e-10 Final line search alpha, max atom move = 1 5.94303e-10 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.388 | 0.388 | 0.388 | 0.0 | 84.66 Neigh | 0.0061767 | 0.0061767 | 0.0061767 | 0.0 | 1.35 Comm | 0.014952 | 0.014952 | 0.014952 | 0.0 | 3.26 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.12 Other | | 0.0485 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 1511509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511509 -410.49308 -410.49308 39.264732 -314.02876 298.80747 133.01549 -410.49308 0 1511600 -410.49325 -410.49325 -4.2046909 -0.57836469 -7.3192939 -4.7164142 -410.49325 0 1511700 -410.49325 -410.49325 -2.2218244 -4.0151207 0.1848907 -2.835243 -410.49325 0 1511800 -410.49325 -410.49325 -0.69086862 0.25432947 -1.4885187 -0.8384166 -410.49325 0 1511900 -410.49325 -410.49325 -0.47767705 -0.6724952 -0.45867535 -0.30186059 -410.49325 0 1512000 -410.49325 -410.49325 -0.00014944032 -0.0050351229 -0.0018269913 0.0064137933 -410.49325 0 1512056 -410.49325 -410.49325 -3.4877916e-05 -5.4733456e-06 -7.4619537e-06 -9.169845e-05 -410.49325 0 Loop time of 0.438097 on 1 procs for 547 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 = -410.493084073 -410.493253554 -410.493253554 Force two-norm initial, final = 0.389865 1.32839e-07 Force max component initial, final = 0.268541 7.84126e-08 Final line search alpha, max atom move = 1 7.84126e-08 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37333 | 0.37333 | 0.37333 | 0.0 | 85.22 Neigh | 0.002882 | 0.002882 | 0.002882 | 0.0 | 0.66 Comm | 0.014428 | 0.014428 | 0.014428 | 0.0 | 3.29 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 0.12 Other | | 0.04682 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 1512056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512056 -410.46428 -410.46428 91.73282 -350.56745 309.64974 316.11617 -410.46428 0 1512100 -410.46488 -410.46488 -8.90881 -12.477457 2.66583 -16.914803 -410.46488 0 1512200 -410.46489 -410.46489 -0.71654832 0.36658763 -3.1870261 0.67079348 -410.46489 0 1512300 -410.46489 -410.46489 -0.26449894 -0.14134649 -0.1191249 -0.53302542 -410.46489 0 1512400 -410.46489 -410.46489 0.0091372291 -0.037129589 0.057628819 0.0069124575 -410.46489 0 1512500 -410.46489 -410.46489 -2.3773972e-06 -0.00022028053 -4.3217104e-05 0.00025636544 -410.46489 0 1512600 -410.46489 -410.46489 9.7410777e-08 -9.363154e-07 -3.2539445e-06 4.4824923e-06 -410.46489 0 1512700 -410.46489 -410.46489 -2.8244049e-09 -2.5615305e-08 2.465004e-08 -7.5079489e-09 -410.46489 0 1512789 -410.46489 -410.46489 -1.7935179e-08 -1.3676315e-08 -1.2084231e-08 -2.8044993e-08 -410.46489 0 Loop time of 0.59252 on 1 procs for 733 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 = -410.464277431 -410.46489083 -410.46489083 Force two-norm initial, final = 0.49236 2.9239e-11 Force max component initial, final = 0.299795 2.39811e-11 Final line search alpha, max atom move = 1 2.39811e-11 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49786 | 0.49786 | 0.49786 | 0.0 | 84.02 Neigh | 0.012258 | 0.012258 | 0.012258 | 0.0 | 2.07 Comm | 0.019529 | 0.019529 | 0.019529 | 0.0 | 3.30 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 0.12 Other | | 0.06202 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 1512789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512789 -410.50086 -410.50086 -99.656961 -11.246343 61.402085 -349.12663 -410.50086 0 1512800 -410.50149 -410.50149 66.874959 90.185489 61.295349 49.144038 -410.50149 0 1512900 -410.5016 -410.5016 0.19864248 -0.26072254 0.98952718 -0.13287721 -410.5016 0 1513000 -410.5016 -410.5016 0.31244863 0.19605643 0.19896114 0.54232832 -410.5016 0 1513100 -410.5016 -410.5016 0.006879582 -0.002677914 0.015258751 0.0080579089 -410.5016 0 1513200 -410.5016 -410.5016 0.017826684 0.01536384 0.021276954 0.016839259 -410.5016 0 1513251 -410.5016 -410.5016 -0.00028877661 -4.5184402e-05 -0.00023932024 -0.00058182519 -410.5016 0 Loop time of 0.363006 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 = -410.500858937 -410.501600103 -410.501600103 Force two-norm initial, final = 0.323332 5.40672e-07 Force max component initial, final = 0.298582 4.97644e-07 Final line search alpha, max atom move = 1 4.97644e-07 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29607 | 0.29607 | 0.29607 | 0.0 | 81.56 Neigh | 0.017921 | 0.017921 | 0.017921 | 0.0 | 4.94 Comm | 0.01247 | 0.01247 | 0.01247 | 0.0 | 3.44 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.03 Modify | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.11 Other | | 0.03604 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 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 : 1513251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513251 -410.46414 -410.46414 105.6955 -371.5949 322.19475 366.48665 -410.46414 0 1513300 -410.46496 -410.46496 -5.460921 -11.740176 2.7489732 -7.3915603 -410.46496 0 1513400 -410.46498 -410.46498 1.4125555 0.21539799 1.4941308 2.5281378 -410.46498 0 1513500 -410.46498 -410.46498 -0.0097444546 0.02375587 0.037119891 -0.090109125 -410.46498 0 1513600 -410.46498 -410.46498 0.061865499 0.096619532 0.14398656 -0.055009597 -410.46498 0 1513700 -410.46498 -410.46498 -0.0012554123 -0.0012658442 -0.0013761352 -0.0011242574 -410.46498 0 1513800 -410.46498 -410.46498 -1.4137707e-07 -4.0076702e-08 -1.8501995e-08 -3.6555252e-07 -410.46498 0 1513837 -410.46498 -410.46498 8.2559516e-10 -5.630068e-09 5.6732076e-09 2.4336459e-09 -410.46498 0 Loop time of 0.491951 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 = -410.46413682 -410.464977512 -410.464977512 Force two-norm initial, final = 0.5374 1.4194e-11 Force max component initial, final = 0.317774 4.8508e-12 Final line search alpha, max atom move = 1 4.8508e-12 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40225 | 0.40225 | 0.40225 | 0.0 | 81.77 Neigh | 0.021554 | 0.021554 | 0.021554 | 0.0 | 4.38 Comm | 0.016725 | 0.016725 | 0.016725 | 0.0 | 3.40 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.02 Modify | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 0.12 Other | | 0.0507 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 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 : 1513837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513837 -410.42001 -410.42001 129.00483 -340.50317 295.12962 432.38803 -410.42001 0 1513900 -410.42109 -410.42109 6.2839575 12.311036 7.6165917 -1.0757552 -410.42109 0 1514000 -410.42111 -410.42111 -0.95981066 -1.3725231 -0.63820367 -0.86870525 -410.42111 0 1514100 -410.42111 -410.42111 -0.14738284 -0.096424381 -0.23853761 -0.10718653 -410.42111 0 1514200 -410.42111 -410.42111 0.018494554 0.01499702 0.015391741 0.0250949 -410.42111 0 1514300 -410.42111 -410.42111 5.5357426e-05 -4.6083269e-05 -1.7085342e-05 0.00022924089 -410.42111 0 1514357 -410.42111 -410.42111 -3.9620407e-07 -4.4129846e-07 -2.7391443e-07 -4.7339934e-07 -410.42111 0 Loop time of 0.434507 on 1 procs for 520 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 = -410.420011368 -410.421109994 -410.421109994 Force two-norm initial, final = 0.551439 1.41841e-09 Force max component initial, final = 0.36979 4.04818e-10 Final line search alpha, max atom move = 1 4.04818e-10 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35798 | 0.35798 | 0.35798 | 0.0 | 82.39 Neigh | 0.01612 | 0.01612 | 0.01612 | 0.0 | 3.71 Comm | 0.014684 | 0.014684 | 0.014684 | 0.0 | 3.38 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.12 Other | | 0.04511 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 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 : 1514357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514357 -410.375 -410.375 151.46797 -257.98952 256.19232 456.2011 -410.375 0 1514400 -410.37608 -410.37608 35.061072 19.301637 57.565163 28.316417 -410.37608 0 1514500 -410.37613 -410.37613 -0.78570396 -1.1623197 0.41752807 -1.6123203 -410.37613 0 1514600 -410.37613 -410.37613 -1.2487876 -1.0811303 -0.90799154 -1.7572411 -410.37613 0 1514700 -410.37613 -410.37613 0.1187681 -0.47428897 0.30730346 0.52328981 -410.37613 0 1514800 -410.37613 -410.37613 -0.0042283465 0.00066752128 -0.006778581 -0.0065739799 -410.37613 0 1514900 -410.37613 -410.37613 -1.6277592e-05 0.00052907548 0.00028374113 -0.00086164938 -410.37613 0 1515000 -410.37613 -410.37613 8.5180589e-07 -1.164532e-05 -2.2257025e-05 3.6457762e-05 -410.37613 0 1515100 -410.37613 -410.37613 -5.4183702e-06 -1.2532957e-05 1.8687895e-06 -5.590943e-06 -410.37613 0 1515143 -410.37613 -410.37613 6.5430533e-11 -9.3898493e-09 1.155974e-08 -1.9735994e-09 -410.37613 0 Loop time of 0.628838 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 = -410.375000017 -410.376133791 -410.376133791 Force two-norm initial, final = 0.518311 1.4672e-11 Force max component initial, final = 0.390191 9.88696e-12 Final line search alpha, max atom move = 1 9.88696e-12 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52014 | 0.52014 | 0.52014 | 0.0 | 82.71 Neigh | 0.023935 | 0.023935 | 0.023935 | 0.0 | 3.81 Comm | 0.021363 | 0.021363 | 0.021363 | 0.0 | 3.40 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.03 Modify | 0.00076532 | 0.00076532 | 0.00076532 | 0.0 | 0.12 Other | | 0.06248 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3754 ave 3754 max 3754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 62 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 : 1515143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515143 -410.33399 -410.33399 173.69271 -132.15975 210.48984 442.74803 -410.33399 0 1515200 -410.33496 -410.33496 -13.202512 2.6379174 -15.40199 -26.843464 -410.33496 0 1515300 -410.33497 -410.33497 -0.063728572 0.0058535982 0.0075448132 -0.20458413 -410.33497 0 1515400 -410.33497 -410.33497 0.01836188 -0.026292363 0.096407878 -0.015029876 -410.33497 0 1515500 -410.33497 -410.33497 0.026191914 0.0096499901 0.02348919 0.045436562 -410.33497 0 1515597 -410.33497 -410.33497 -0.00047202199 0.00025008398 0.00044629795 -0.0021124479 -410.33497 0 Loop time of 0.383302 on 1 procs for 454 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 = -410.33398989 -410.334973015 -410.334973015 Force two-norm initial, final = 0.453355 1.96671e-06 Force max component initial, final = 0.378726 1.80687e-06 Final line search alpha, max atom move = 1 1.80687e-06 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31265 | 0.31265 | 0.31265 | 0.0 | 81.57 Neigh | 0.019762 | 0.019762 | 0.019762 | 0.0 | 5.16 Comm | 0.01258 | 0.01258 | 0.01258 | 0.0 | 3.28 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.02 Modify | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.11 Other | | 0.03783 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 1515597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515597 -410.30049 -410.30049 182.49903 -3.3414479 160.43773 390.40082 -410.30049 0 1515600 -410.30063 -410.30063 301.38824 313.59872 72.188601 518.37741 -410.30063 0 1515700 -410.3012 -410.3012 -0.79924322 1.4955394 -2.1159802 -1.7772889 -410.3012 0 1515800 -410.3012 -410.3012 -1.5476341 -2.1405028 -1.9502113 -0.55218808 -410.3012 0 1515900 -410.3012 -410.3012 -0.33729308 0.57162863 -0.96903612 -0.61447175 -410.3012 0 1515962 -410.3012 -410.3012 -0.03779728 0.018756828 -0.079308902 -0.052839765 -410.3012 0 Loop time of 0.328419 on 1 procs for 365 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 = -410.300494374 -410.301201573 -410.301201573 Force two-norm initial, final = 0.377045 0.000120556 Force max component initial, final = 0.333991 6.78578e-05 Final line search alpha, max atom move = 1 6.78578e-05 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26799 | 0.26799 | 0.26799 | 0.0 | 81.60 Neigh | 0.015344 | 0.015344 | 0.015344 | 0.0 | 4.67 Comm | 0.010834 | 0.010834 | 0.010834 | 0.0 | 3.30 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.12 Other | | 0.03378 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 1515962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515962 -410.27696 -410.27696 158.14066 71.742045 104.94902 297.73091 -410.27696 0 1516000 -410.27731 -410.27731 21.430514 -1.3481826 40.692494 24.947231 -410.27731 0 1516100 -410.27734 -410.27734 -0.36789794 -1.0045976 0.11266985 -0.21176608 -410.27734 0 1516200 -410.27734 -410.27734 -0.0035550447 -0.0074014108 4.2042468e-06 -0.0032679277 -410.27734 0 1516300 -410.27734 -410.27734 1.3311322e-06 -8.9198827e-05 6.5035583e-05 2.815664e-05 -410.27734 0 1516400 -410.27734 -410.27734 2.4417892e-09 -2.488642e-08 2.8090117e-08 4.121671e-09 -410.27734 0 1516443 -410.27734 -410.27734 3.0160082e-09 2.1210452e-09 1.50477e-09 5.4222093e-09 -410.27734 0 Loop time of 0.394351 on 1 procs for 481 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 = -410.276958981 -410.277336446 -410.277336446 Force two-norm initial, final = 0.287398 6.76679e-12 Force max component initial, final = 0.254746 4.63941e-12 Final line search alpha, max atom move = 1 4.63941e-12 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32393 | 0.32393 | 0.32393 | 0.0 | 82.14 Neigh | 0.017922 | 0.017922 | 0.017922 | 0.0 | 4.54 Comm | 0.013016 | 0.013016 | 0.013016 | 0.0 | 3.30 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.02 Modify | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.11 Other | | 0.03894 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1516443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516443 -410.26492 -410.26492 92.93788 63.975889 42.872155 171.96559 -410.26492 0 1516500 -410.26503 -410.26503 -13.355863 -6.3748874 -19.326768 -14.365932 -410.26503 0 1516600 -410.26503 -410.26503 -0.16909361 -0.69072507 0.86000287 -0.67655863 -410.26503 0 1516700 -410.26503 -410.26503 -0.031878665 -0.023075776 -0.036357429 -0.03620279 -410.26503 0 1516800 -410.26503 -410.26503 3.328455e-05 0.00049738442 0.0021479494 -0.0025454802 -410.26503 0 1516900 -410.26503 -410.26503 4.3689535e-07 4.2293845e-07 4.8038962e-07 4.0735797e-07 -410.26503 0 1516984 -410.26503 -410.26503 -2.4401978e-08 -1.5984637e-08 -2.7611971e-08 -2.9609327e-08 -410.26503 0 Loop time of 0.459857 on 1 procs for 541 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.264924966 -410.265028821 -410.265028821 Force two-norm initial, final = 0.165404 4.33778e-11 Force max component initial, final = 0.147155 2.53376e-11 Final line search alpha, max atom move = 1 2.53376e-11 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38566 | 0.38566 | 0.38566 | 0.0 | 83.87 Neigh | 0.010879 | 0.010879 | 0.010879 | 0.0 | 2.37 Comm | 0.014893 | 0.014893 | 0.014893 | 0.0 | 3.24 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.11 Other | | 0.04781 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1516984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516984 -410.2648 -410.2648 2.7223301 3.066945 -22.781495 27.881541 -410.2648 0 1517000 -410.26482 -410.26482 -0.63609911 -1.4812473 1.0503423 -1.4773923 -410.26482 0 1517100 -410.26482 -410.26482 0.12565321 -0.051784107 0.30514109 0.12360264 -410.26482 0 1517119 -410.26482 -410.26482 -0.027005088 0.011424612 -0.062639591 -0.029800284 -410.26482 0 Loop time of 0.101223 on 1 procs for 135 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 = -410.264801913 -410.264816937 -410.264816937 Force two-norm initial, final = 0.0356511 9.23225e-05 Force max component initial, final = 0.0238606 5.36071e-05 Final line search alpha, max atom move = 1 5.36071e-05 Iterations, force evaluations = 135 270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.08639 | 0.08639 | 0.08639 | 0.0 | 85.35 Neigh | 0.001549 | 0.001549 | 0.001549 | 0.0 | 1.53 Comm | 0.003145 | 0.003145 | 0.003145 | 0.0 | 3.11 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.03 Modify | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.13 Other | | 0.009979 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1517119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517119 -410.27583 -410.27583 -79.879741 -38.521595 -84.409014 -116.70861 -410.27583 0 1517200 -410.27598 -410.27598 -2.5235316 -0.03047373 -5.4023548 -2.1377662 -410.27598 0 1517300 -410.27598 -410.27598 -1.3582419 0.40183768 -2.8915148 -1.5850484 -410.27598 0 1517400 -410.27598 -410.27598 -1.0301366 -0.20740987 -1.6499125 -1.2330874 -410.27598 0 1517500 -410.27598 -410.27598 0.44451847 0.34976107 0.60423514 0.37955921 -410.27598 0 1517600 -410.27598 -410.27598 0.0013838011 0.00033627609 -0.00073791242 0.0045530396 -410.27598 0 1517700 -410.27598 -410.27598 0.00010062533 0.00014312739 0.00011903705 3.9711557e-05 -410.27598 0 1517767 -410.27598 -410.27598 -0.00011460229 -0.00014624753 -7.3981166e-05 -0.00012357816 -410.27598 0 Loop time of 0.536329 on 1 procs for 648 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.275825232 -410.275977708 -410.275977708 Force two-norm initial, final = 0.139092 1.76642e-07 Force max component initial, final = 0.0998777 1.25151e-07 Final line search alpha, max atom move = 1 1.25151e-07 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45652 | 0.45652 | 0.45652 | 0.0 | 85.12 Neigh | 0.0060709 | 0.0060709 | 0.0060709 | 0.0 | 1.13 Comm | 0.016994 | 0.016994 | 0.016994 | 0.0 | 3.17 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00071239 | 0.00071239 | 0.00071239 | 0.0 | 0.13 Other | | 0.05591 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1517767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517767 -410.29654 -410.29654 -132.8502 -10.756475 -137.94362 -249.85052 -410.29654 0 1517800 -410.29697 -410.29697 -38.864105 -27.880139 -63.328276 -25.383898 -410.29697 0 1517900 -410.29699 -410.29699 4.0790893 2.8592363 4.2967416 5.0812901 -410.29699 0 1518000 -410.29699 -410.29699 -0.20705777 -1.1094238 -1.0992185 1.587469 -410.29699 0 1518100 -410.29699 -410.29699 -0.68395871 -0.55381564 -0.34028735 -1.1577731 -410.29699 0 1518200 -410.29699 -410.29699 0.0019402635 0.021338305 0.00025091599 -0.01576843 -410.29699 0 1518300 -410.29699 -410.29699 0.0003908489 0.00026505341 0.00087791399 2.9579292e-05 -410.29699 0 1518369 -410.29699 -410.29699 1.319573e-06 -5.8956158e-06 6.7433764e-05 -5.7579429e-05 -410.29699 0 Loop time of 0.516309 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 = -410.296538901 -410.296988477 -410.296988477 Force two-norm initial, final = 0.260252 7.63309e-08 Force max component initial, final = 0.213805 5.77005e-08 Final line search alpha, max atom move = 1 5.77005e-08 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42825 | 0.42825 | 0.42825 | 0.0 | 82.94 Neigh | 0.018322 | 0.018322 | 0.018322 | 0.0 | 3.55 Comm | 0.016934 | 0.016934 | 0.016934 | 0.0 | 3.28 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.12 Other | | 0.0521 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 1518369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518369 -410.32529 -410.32529 -159.75338 73.869001 -185.9663 -367.16285 -410.32529 0 1518400 -410.32606 -410.32606 -69.035585 -30.887015 -102.47651 -73.743228 -410.32606 0 1518500 -410.32611 -410.32611 -0.0220414 -2.1536147 1.772255 0.31523545 -410.32611 0 1518600 -410.32611 -410.32611 -0.48336624 -1.2469929 -0.92829185 0.72518603 -410.32611 0 1518700 -410.32611 -410.32611 -0.042752142 -0.25715092 0.12394363 0.0049508613 -410.32611 0 1518800 -410.32611 -410.32611 0.0065378171 -0.001646795 0.015839538 0.005420708 -410.32611 0 1518900 -410.32611 -410.32611 1.0216046e-06 -2.7786065e-06 -2.2684308e-06 8.1118511e-06 -410.32611 0 1519000 -410.32611 -410.32611 -1.9878457e-07 2.2393923e-06 -2.5956131e-06 -2.401329e-07 -410.32611 0 1519100 -410.32611 -410.32611 -1.9347008e-08 -3.5046684e-08 -3.4239455e-08 1.1245117e-08 -410.32611 0 1519126 -410.32611 -410.32611 8.0829419e-11 -4.0285128e-09 -1.7102935e-10 4.4420304e-09 -410.32611 0 Loop time of 0.626193 on 1 procs for 757 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.325293477 -410.326114633 -410.326114633 Force two-norm initial, final = 0.375829 8.58044e-12 Force max component initial, final = 0.31416 3.80093e-12 Final line search alpha, max atom move = 1 3.80093e-12 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52192 | 0.52192 | 0.52192 | 0.0 | 83.35 Neigh | 0.021228 | 0.021228 | 0.021228 | 0.0 | 3.39 Comm | 0.020218 | 0.020218 | 0.020218 | 0.0 | 3.23 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.03 Modify | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.12 Other | | 0.06192 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1519126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519126 -410.3601 -410.3601 -173.24858 169.87798 -231.41945 -458.20428 -410.3601 0 1519200 -410.36125 -410.36125 -3.4010035 0.36127179 -1.4326224 -9.1316598 -410.36125 0 1519300 -410.36127 -410.36127 0.99383108 4.7503387 -1.3886843 -0.38016119 -410.36127 0 1519400 -410.36127 -410.36127 0.10452195 -0.48037316 0.64518742 0.14875158 -410.36127 0 1519500 -410.36127 -410.36127 -0.01043672 -0.040175246 -0.02797462 0.036839707 -410.36127 0 1519600 -410.36127 -410.36127 -0.011541733 -0.0046553612 -0.02071428 -0.0092555574 -410.36127 0 1519700 -410.36127 -410.36127 -9.2769502e-05 -3.6517753e-05 -0.00014172212 -0.00010006863 -410.36127 0 1519800 -410.36127 -410.36127 -1.3632977e-06 8.3562272e-07 -1.287986e-06 -3.6375299e-06 -410.36127 0 1519900 -410.36127 -410.36127 3.641887e-09 1.5029188e-07 -3.5707797e-08 -1.0365842e-07 -410.36127 0 1519945 -410.36127 -410.36127 7.1403399e-09 2.3417708e-08 -1.1126807e-09 -8.8400711e-10 -410.36127 0 Loop time of 0.634475 on 1 procs for 819 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.360098767 -410.361271623 -410.361271623 Force two-norm initial, final = 0.48095 2.0582e-11 Force max component initial, final = 0.392007 2.00281e-11 Final line search alpha, max atom move = 1 2.00281e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53202 | 0.53202 | 0.53202 | 0.0 | 83.85 Neigh | 0.020261 | 0.020261 | 0.020261 | 0.0 | 3.19 Comm | 0.020163 | 0.020163 | 0.020163 | 0.0 | 3.18 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.11 Other | | 0.06117 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 54 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1519945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519945 -410.39784 -410.39784 -175.30694 246.34399 -273.25745 -499.00737 -410.39784 0 1520000 -410.39912 -410.39912 3.5048627 33.073916 -14.709604 -7.8497241 -410.39912 0 1520100 -410.39919 -410.39919 -1.243754 -2.337122 -0.4917219 -0.90241814 -410.39919 0 1520200 -410.39919 -410.39919 0.10357911 0.14514799 0.14404997 0.021539372 -410.39919 0 1520300 -410.39919 -410.39919 0.17966753 0.16810643 0.19438159 0.17651457 -410.39919 0 1520400 -410.39919 -410.39919 0.0044477252 0.0043724368 0.0039853399 0.004985399 -410.39919 0 1520500 -410.39919 -410.39919 -4.3102588e-05 -3.9655087e-05 -4.7496851e-05 -4.2155827e-05 -410.39919 0 1520600 -410.39919 -410.39919 1.7242289e-06 1.8318649e-06 1.7344125e-06 1.6064092e-06 -410.39919 0 1520700 -410.39919 -410.39919 -1.0012273e-07 9.8097903e-08 -2.7620881e-07 -1.2225728e-07 -410.39919 0 1520776 -410.39919 -410.39919 -1.1255424e-09 -5.4411506e-10 -3.817308e-10 -2.4507813e-09 -410.39919 0 Loop time of 0.658051 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 = -410.397842504 -410.399185376 -410.399185376 Force two-norm initial, final = 0.547557 3.20396e-12 Force max component initial, final = 0.426851 2.09664e-12 Final line search alpha, max atom move = 1 2.09664e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54693 | 0.54693 | 0.54693 | 0.0 | 83.11 Neigh | 0.026148 | 0.026148 | 0.026148 | 0.0 | 3.97 Comm | 0.020618 | 0.020618 | 0.020618 | 0.0 | 3.13 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.12 Other | | 0.06343 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1520776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520776 -410.43352 -410.43352 -155.81436 299.69492 -306.42146 -460.71655 -410.43352 0 1520800 -410.43457 -410.43457 72.139178 91.257762 41.42133 83.738443 -410.43457 0 1520900 -410.43468 -410.43468 0.51151777 -3.735935 3.3269238 1.9435645 -410.43468 0 1521000 -410.43468 -410.43468 -0.15971469 -0.38967937 0.0017930527 -0.091257761 -410.43468 0 1521100 -410.43468 -410.43468 0.0069407282 0.0038421482 0.0070913823 0.0098886543 -410.43468 0 1521200 -410.43468 -410.43468 -8.8955672e-06 -7.6020851e-06 -1.0499006e-05 -8.5856109e-06 -410.43468 0 1521265 -410.43468 -410.43468 2.0416544e-08 1.4799116e-08 2.1218935e-09 4.4328624e-08 -410.43468 0 Loop time of 0.411036 on 1 procs for 489 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 = -410.433522844 -410.434683327 -410.434683327 Force two-norm initial, final = 0.552252 7.6895e-11 Force max component initial, final = 0.394036 3.79173e-11 Final line search alpha, max atom move = 1 3.79173e-11 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33648 | 0.33648 | 0.33648 | 0.0 | 81.86 Neigh | 0.02095 | 0.02095 | 0.02095 | 0.0 | 5.10 Comm | 0.013297 | 0.013297 | 0.013297 | 0.0 | 3.23 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.11 Other | | 0.03975 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 1521265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521265 -410.46017 -410.46017 -105.2901 334.52202 -325.04327 -325.34906 -410.46017 0 1521300 -410.46078 -410.46078 -3.4098404 -0.065553299 -17.851003 7.6870355 -410.46078 0 1521400 -410.46082 -410.46082 1.4331329 0.72461907 0.52828334 3.0464963 -410.46082 0 1521500 -410.46082 -410.46082 0.98600933 0.91600182 0.51058195 1.5314442 -410.46082 0 1521600 -410.46082 -410.46082 2.5105039 1.3477109 4.0108677 2.1729331 -410.46082 0 1521700 -410.46082 -410.46082 -0.83539256 0.36941166 -1.3984129 -1.4771764 -410.46082 0 1521800 -410.46082 -410.46082 0.010417383 0.0050834981 0.0084267658 0.017741885 -410.46082 0 1521841 -410.46082 -410.46082 -0.0031180679 -0.0031923128 -0.0031212038 -0.0030406872 -410.46082 0 Loop time of 0.472062 on 1 procs for 576 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 = -410.460169777 -410.460818414 -410.460818414 Force two-norm initial, final = 0.494476 5.01303e-06 Force max component initial, final = 0.286066 2.72876e-06 Final line search alpha, max atom move = 1 2.72876e-06 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39468 | 0.39468 | 0.39468 | 0.0 | 83.61 Neigh | 0.015495 | 0.015495 | 0.015495 | 0.0 | 3.28 Comm | 0.014942 | 0.014942 | 0.014942 | 0.0 | 3.17 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 0.12 Other | | 0.04628 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1521841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521841 -410.46993 -410.46993 -24.13577 346.76489 -324.52984 -94.642355 -410.46993 0 1521900 -410.4701 -410.4701 -1.2033749 -3.1466512 2.2116793 -2.6751529 -410.4701 0 1522000 -410.4701 -410.4701 1.2211581 4.8517405 -3.0117013 1.8234351 -410.4701 0 1522100 -410.4701 -410.4701 -0.3260308 -0.71884142 -0.3363097 0.077058704 -410.4701 0 1522200 -410.4701 -410.4701 -0.54785921 -1.1067933 -0.88752622 0.35074192 -410.4701 0 1522300 -410.4701 -410.4701 -0.00054593165 -0.010596934 0.010939493 -0.0019803533 -410.4701 0 1522400 -410.4701 -410.4701 -0.00021978576 -0.00022248554 -0.00013383294 -0.00030303881 -410.4701 0 1522500 -410.4701 -410.4701 -8.8142815e-09 -7.4814939e-08 4.2102881e-08 6.2692125e-09 -410.4701 0 1522561 -410.4701 -410.4701 -2.3364499e-08 -1.0953846e-07 6.0053591e-09 3.3439605e-08 -410.4701 0 Loop time of 0.608857 on 1 procs for 720 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 = -410.469928815 -410.470098714 -410.470098714 Force two-norm initial, final = 0.415589 9.94471e-11 Force max component initial, final = 0.296508 9.36321e-11 Final line search alpha, max atom move = 1 9.36321e-11 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51447 | 0.51447 | 0.51447 | 0.0 | 84.50 Neigh | 0.013021 | 0.013021 | 0.013021 | 0.0 | 2.14 Comm | 0.019143 | 0.019143 | 0.019143 | 0.0 | 3.14 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.12 Other | | 0.06138 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1522561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522561 -410.45623 -410.45623 78.527019 329.22802 -302.70332 209.05635 -410.45623 0 1522600 -410.45653 -410.45653 18.577028 27.623974 7.2468714 20.860238 -410.45653 0 1522700 -410.45654 -410.45654 -4.2493583 2.5768885 -7.638871 -7.6860923 -410.45654 0 1522800 -410.45654 -410.45654 -1.3915645 -2.4040408 -2.1146611 0.34400831 -410.45654 0 1522900 -410.45654 -410.45654 -0.39644704 -0.24435925 -0.095164992 -0.84981688 -410.45654 0 1523000 -410.45654 -410.45654 0.26564603 0.3591746 -0.35173859 0.7895021 -410.45654 0 1523100 -410.45654 -410.45654 -0.025696696 0.062940742 -0.051354336 -0.088676495 -410.45654 0 1523200 -410.45654 -410.45654 -0.00095295861 0.006636444 -0.0028124022 -0.0066829177 -410.45654 0 1523232 -410.45654 -410.45654 -0.00077417761 -0.00086273647 -0.0012994208 -0.00016037558 -410.45654 0 Loop time of 0.510577 on 1 procs for 671 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.45623208 -410.456544925 -410.456544925 Force two-norm initial, final = 0.426203 2.27408e-06 Force max component initial, final = 0.281506 1.11145e-06 Final line search alpha, max atom move = 1 1.11145e-06 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43459 | 0.43459 | 0.43459 | 0.0 | 85.12 Neigh | 0.0091238 | 0.0091238 | 0.0091238 | 0.0 | 1.79 Comm | 0.0159 | 0.0159 | 0.0159 | 0.0 | 3.11 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.03 Modify | 0.00053763 | 0.00053763 | 0.00053763 | 0.0 | 0.11 Other | | 0.05028 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1523232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523232 -410.41624 -410.41624 187.89879 281.25076 -259.80666 542.25225 -410.41624 0 1523300 -410.4177 -410.4177 -11.958215 -28.592366 -19.155886 11.873607 -410.4177 0 1523400 -410.41772 -410.41772 3.3222872 -1.2303164 5.7125011 5.4846768 -410.41772 0 1523500 -410.41772 -410.41772 0.06679613 -0.040926716 0.074220242 0.16709487 -410.41772 0 1523600 -410.41772 -410.41772 2.2375383e-05 0.0010785517 0.00074593882 -0.0017573644 -410.41772 0 1523700 -410.41772 -410.41772 3.8383634e-07 -6.5878857e-07 1.1864505e-06 6.2384704e-07 -410.41772 0 1523800 -410.41772 -410.41772 1.4103189e-08 -1.255824e-08 2.2723401e-08 3.2144406e-08 -410.41772 0 1523813 -410.41772 -410.41772 5.5422478e-09 8.2309839e-09 4.6807667e-09 3.7149929e-09 -410.41772 0 Loop time of 0.490373 on 1 procs for 581 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.416240259 -410.417724419 -410.417724419 Force two-norm initial, final = 0.5865 1.05926e-11 Force max component initial, final = 0.463682 7.03858e-12 Final line search alpha, max atom move = 1 7.03858e-12 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40586 | 0.40586 | 0.40586 | 0.0 | 82.77 Neigh | 0.019464 | 0.019464 | 0.019464 | 0.0 | 3.97 Comm | 0.015731 | 0.015731 | 0.015731 | 0.0 | 3.21 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.12 Other | | 0.0486 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15637 ave 15637 max 15637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15637 Ave neighs/atom = 134.802 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 : 1523813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523813 -410.35198 -410.35198 283.71979 207.24806 -201.62815 845.53946 -410.35198 0 1523900 -410.35543 -410.35543 -6.7846396 -3.8582828 -5.6593784 -10.836258 -410.35543 0 1524000 -410.35544 -410.35544 0.81338858 -0.12572416 -0.28829911 2.854189 -410.35544 0 1524100 -410.35544 -410.35544 0.91047322 0.48131736 1.6441933 0.60590893 -410.35544 0 1524200 -410.35544 -410.35544 0.25001521 0.33531065 0.53583389 -0.12109891 -410.35544 0 1524300 -410.35544 -410.35544 0.022889802 0.041963942 0.013042458 0.013663007 -410.35544 0 1524400 -410.35544 -410.35544 0.00024288194 -4.4260065e-05 0.00034899689 0.00042390901 -410.35544 0 1524500 -410.35544 -410.35544 2.9842292e-07 -8.0879898e-08 -2.2379017e-06 3.2140504e-06 -410.35544 0 1524600 -410.35544 -410.35544 -8.8598527e-11 2.6562625e-09 -9.4813127e-10 -1.9739268e-09 -410.35544 0 1524668 -410.35544 -410.35544 -3.8296638e-09 -3.6968627e-09 -5.296598e-09 -2.4955306e-09 -410.35544 0 Loop time of 0.73644 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 = -410.351981752 -410.355438191 -410.355438191 Force two-norm initial, final = 0.799496 1.10737e-11 Force max component initial, final = 0.723136 4.53173e-12 Final line search alpha, max atom move = 1 4.53173e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61389 | 0.61389 | 0.61389 | 0.0 | 83.36 Neigh | 0.024554 | 0.024554 | 0.024554 | 0.0 | 3.33 Comm | 0.023396 | 0.023396 | 0.023396 | 0.0 | 3.18 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00083876 | 0.00083876 | 0.00083876 | 0.0 | 0.11 Other | | 0.07361 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1524668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524668 -410.26912 -410.26912 349.16099 116.4093 -138.53864 1069.6123 -410.26912 0 1524700 -410.27432 -410.27432 6.5686008 3.3879119 -1.885764 18.203654 -410.27432 0 1524800 -410.27458 -410.27458 -0.60855089 -1.2981046 -0.33920201 -0.18834604 -410.27458 0 1524900 -410.27459 -410.27459 0.73991631 -0.7180784 1.6216434 1.3161839 -410.27459 0 1525000 -410.27459 -410.27459 0.12809885 0.15118447 0.050673994 0.18243809 -410.27459 0 1525100 -410.27459 -410.27459 -0.013933817 -0.023557521 -0.014799007 -0.0034449237 -410.27459 0 1525200 -410.27459 -410.27459 -2.9248481e-06 -1.7518366e-05 5.8565124e-06 2.8873091e-06 -410.27459 0 1525224 -410.27459 -410.27459 1.1297703e-05 -4.1760503e-06 3.8850231e-05 -7.8107258e-07 -410.27459 0 Loop time of 0.517937 on 1 procs for 556 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.269124469 -410.274587898 -410.274587898 Force two-norm initial, final = 0.976783 1.21443e-07 Force max component initial, final = 0.914979 3.32466e-08 Final line search alpha, max atom move = 1 3.32466e-08 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4234 | 0.4234 | 0.4234 | 0.0 | 81.75 Neigh | 0.025139 | 0.025139 | 0.025139 | 0.0 | 4.85 Comm | 0.016962 | 0.016962 | 0.016962 | 0.0 | 3.27 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00053668 | 0.00053668 | 0.00053668 | 0.0 | 0.10 Other | | 0.05177 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 1525224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525224 -410.1745 -410.1745 384.8521 26.581975 -78.780321 1206.7547 -410.1745 0 1525300 -410.18137 -410.18137 -3.128131 -6.993592 -2.1593333 -0.23146764 -410.18137 0 1525400 -410.18139 -410.18139 0.46695925 0.68251062 0.62491043 0.093456709 -410.18139 0 1525500 -410.1814 -410.1814 -0.079403129 0.32350965 -0.068549849 -0.49316919 -410.1814 0 1525600 -410.1814 -410.1814 -0.89333707 -0.53569949 -1.3896957 -0.75461606 -410.1814 0 1525700 -410.1814 -410.1814 -0.04420017 -0.024764597 -0.11002001 0.0021840965 -410.1814 0 1525800 -410.1814 -410.1814 -0.00067045254 -0.0016899671 -0.0015832014 0.0012618109 -410.1814 0 1525900 -410.1814 -410.1814 -0.00015201657 -0.00014739344 -3.8714491e-05 -0.00026994179 -410.1814 0 1526000 -410.1814 -410.1814 -3.7340756e-07 -3.0239359e-07 -4.9589862e-07 -3.2193046e-07 -410.1814 0 1526060 -410.1814 -410.1814 -3.2739621e-09 -7.6337525e-09 4.3999973e-09 -6.5881312e-09 -410.1814 0 Loop time of 0.729791 on 1 procs for 836 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.174500406 -410.181395268 -410.181395268 Force two-norm initial, final = 1.09301 1.36465e-11 Force max component initial, final = 1.03258 6.53509e-12 Final line search alpha, max atom move = 1 6.53509e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60145 | 0.60145 | 0.60145 | 0.0 | 82.41 Neigh | 0.032046 | 0.032046 | 0.032046 | 0.0 | 4.39 Comm | 0.023644 | 0.023644 | 0.023644 | 0.0 | 3.24 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00082016 | 0.00082016 | 0.00082016 | 0.0 | 0.11 Other | | 0.07169 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 1526060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526060 -410.07472 -410.07472 403.7652 -42.716845 -28.707525 1282.72 -410.07472 0 1526100 -410.08211 -410.08211 -2.7282 14.760442 -9.0151937 -13.929848 -410.08211 0 1526200 -410.08235 -410.08235 0.76907097 0.55762838 1.0345568 0.71502776 -410.08235 0 1526300 -410.08235 -410.08235 0.76883323 1.2728754 0.62577612 0.40784816 -410.08235 0 1526400 -410.08235 -410.08235 0.13827944 0.19872806 0.074501776 0.14160849 -410.08235 0 1526500 -410.08235 -410.08235 0.038255005 0.077482492 0.04893288 -0.011650358 -410.08235 0 1526600 -410.08235 -410.08235 -0.034194557 -0.033581741 -0.17963473 0.1106328 -410.08235 0 1526700 -410.08235 -410.08235 0.013602581 -0.011091773 0.014917436 0.03698208 -410.08235 0 1526800 -410.08235 -410.08235 -0.050450699 -0.059200683 -0.058269655 -0.033881757 -410.08235 0 1526900 -410.08235 -410.08235 -2.6388532e-07 -3.8672671e-06 3.421546e-06 -3.4593489e-07 -410.08235 0 1526946 -410.08235 -410.08235 -1.0949034e-08 -7.0479483e-09 5.4638486e-09 -3.1263002e-08 -410.08235 0 Loop time of 0.727155 on 1 procs for 886 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.07472112 -410.082347738 -410.082347738 Force two-norm initial, final = 1.16077 3.00155e-11 Force max component initial, final = 1.09791 2.67532e-11 Final line search alpha, max atom move = 1 2.67532e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60378 | 0.60378 | 0.60378 | 0.0 | 83.03 Neigh | 0.028571 | 0.028571 | 0.028571 | 0.0 | 3.93 Comm | 0.023733 | 0.023733 | 0.023733 | 0.0 | 3.26 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00078321 | 0.00078321 | 0.00078321 | 0.0 | 0.11 Other | | 0.07013 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 1526946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526946 -409.97594 -409.97594 410.68842 -86.353483 4.4896714 1313.9291 -409.97594 0 1527000 -409.98348 -409.98348 11.990867 11.353253 12.782364 11.836984 -409.98348 0 1527100 -409.98364 -409.98364 4.5255652 7.5307767 3.2710596 2.7748593 -409.98364 0 1527200 -409.98364 -409.98364 -0.33846989 0.001146034 -0.34631243 -0.67024328 -409.98364 0 1527300 -409.98364 -409.98364 -0.077232025 -0.058038233 -0.11429277 -0.059365066 -409.98364 0 1527395 -409.98364 -409.98364 -0.036467254 -0.1458993 0.0040576007 0.032439943 -409.98364 0 Loop time of 0.388473 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 = -409.975939989 -409.983639055 -409.983639055 Force two-norm initial, final = 1.18841 0.000173539 Force max component initial, final = 1.12498 0.000124988 Final line search alpha, max atom move = 1 0.000124988 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3055 | 0.3055 | 0.3055 | 0.0 | 78.64 Neigh | 0.034101 | 0.034101 | 0.034101 | 0.0 | 8.78 Comm | 0.013083 | 0.013083 | 0.013083 | 0.0 | 3.37 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.11 Other | | 0.03529 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 1527395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527395 -409.88326 -409.88326 398.04097 -114.73082 17.621174 1291.2326 -409.88326 0 1527400 -409.88844 -409.88844 -291.14881 -123.43736 -293.74547 -456.26359 -409.88844 0 1527500 -409.89037 -409.89037 -2.5373512 -4.8372102 7.0904212 -9.8652645 -409.89037 0 1527600 -409.89038 -409.89038 -0.98143603 -0.053576628 -1.3979898 -1.4927416 -409.89038 0 1527700 -409.89038 -409.89038 -0.42223286 -0.46924757 0.046971164 -0.84442218 -409.89038 0 1527800 -409.89038 -409.89038 -0.36288687 -1.7470032 0.29752409 0.36081851 -409.89038 0 1527900 -409.89038 -409.89038 -0.0090006409 0.0015509835 -0.019474547 -0.0090783595 -409.89038 0 1528000 -409.89038 -409.89038 -0.001742816 0.00061498554 -0.0046414993 -0.0012019341 -409.89038 0 1528100 -409.89038 -409.89038 -6.5202269e-05 -2.0245167e-05 -0.00018442527 9.0636298e-06 -409.89038 0 1528200 -409.89038 -409.89038 -1.6272034e-07 7.0516113e-07 -1.0325341e-06 -1.6078806e-07 -409.89038 0 1528264 -409.89038 -409.89038 2.398564e-08 4.4244909e-08 5.769641e-08 -2.9984397e-08 -409.89038 0 Loop time of 0.725191 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 = -409.883262722 -409.890384801 -409.890384801 Force two-norm initial, final = 1.16682 7.19688e-11 Force max component initial, final = 1.10592 4.94311e-11 Final line search alpha, max atom move = 1 4.94311e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59762 | 0.59762 | 0.59762 | 0.0 | 82.41 Neigh | 0.032262 | 0.032262 | 0.032262 | 0.0 | 4.45 Comm | 0.023445 | 0.023445 | 0.023445 | 0.0 | 3.23 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.03 Modify | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.11 Other | | 0.07085 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 1528264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528264 -409.79999 -409.79999 363.20701 -134.1636 17.960071 1205.8246 -409.79999 0 1528300 -409.80569 -409.80569 -5.2333953 2.9016027 -3.3664517 -15.235337 -409.80569 0 1528400 -409.806 -409.806 -6.0782996 -8.3196039 -1.2033339 -8.7119609 -409.806 0 1528500 -409.806 -409.806 -0.35490314 -1.0715217 -0.4103985 0.41721078 -409.806 0 1528600 -409.806 -409.806 0.039232438 -0.02486485 0.053025813 0.08953635 -409.806 0 1528700 -409.806 -409.806 0.00064587054 -0.0042620158 -0.00023415924 0.0064337866 -409.806 0 1528800 -409.806 -409.806 3.2666185e-08 -1.3532053e-07 9.4396313e-08 1.3892277e-07 -409.806 0 1528900 -409.806 -409.806 7.649501e-09 1.560784e-08 1.6466607e-08 -9.1259438e-09 -409.806 0 1528913 -409.806 -409.806 -6.2874482e-09 -7.9353895e-09 -2.0689704e-09 -8.8579848e-09 -409.806 0 Loop time of 0.531856 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 = -409.799988032 -409.806002495 -409.806002495 Force two-norm initial, final = 1.08966 1.18457e-11 Force max component initial, final = 1.03312 7.58821e-12 Final line search alpha, max atom move = 1 7.58821e-12 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43658 | 0.43658 | 0.43658 | 0.0 | 82.09 Neigh | 0.026155 | 0.026155 | 0.026155 | 0.0 | 4.92 Comm | 0.01739 | 0.01739 | 0.01739 | 0.0 | 3.27 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 0.11 Other | | 0.05103 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 1528913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528913 -409.72765 -409.72765 312.60047 -144.77622 14.244222 1068.3334 -409.72765 0 1529000 -409.73229 -409.73229 1.558817 2.7957882 3.5848454 -1.7041825 -409.73229 0 1529100 -409.7323 -409.7323 1.9765039 0.45606488 1.7415844 3.7318624 -409.7323 0 1529200 -409.7323 -409.7323 -0.12190418 1.5943634 -0.21535371 -1.7447222 -409.7323 0 1529300 -409.7323 -409.7323 0.040477598 1.3053968 -0.2557402 -0.92822381 -409.7323 0 1529400 -409.7323 -409.7323 -0.016493581 -0.013851058 -0.024834918 -0.010794768 -409.7323 0 1529500 -409.7323 -409.7323 -5.6332969e-05 -0.00024694717 0.002013353 -0.0019354048 -409.7323 0 1529600 -409.7323 -409.7323 -5.3945169e-06 -4.6045982e-06 -1.3639734e-05 2.0607816e-06 -409.7323 0 1529700 -409.7323 -409.7323 -1.198656e-08 -1.7303367e-08 -9.6182082e-09 -9.0381034e-09 -409.7323 0 1529710 -409.7323 -409.7323 -7.6601856e-08 -1.2901972e-07 -5.0267973e-08 -5.0517879e-08 -409.7323 0 Loop time of 0.665498 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 = -409.727648482 -409.732298384 -409.732298384 Force two-norm initial, final = 0.967034 1.26778e-10 Force max component initial, final = 0.915617 1.10625e-10 Final line search alpha, max atom move = 1 1.10625e-10 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55422 | 0.55422 | 0.55422 | 0.0 | 83.28 Neigh | 0.023115 | 0.023115 | 0.023115 | 0.0 | 3.47 Comm | 0.021594 | 0.021594 | 0.021594 | 0.0 | 3.24 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.11 Other | | 0.06566 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 1529710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529710 -409.66658 -409.66658 258.3181 -137.06109 9.6906199 902.32476 -409.66658 0 1529800 -409.66986 -409.66986 -4.3281378 10.255348 -28.713215 5.4734534 -409.66986 0 1529900 -409.66989 -409.66989 -1.3269162 -6.0315614 0.87171674 1.1790959 -409.66989 0 1530000 -409.66989 -409.66989 0.00044348682 0.001375165 0.019100562 -0.019145266 -409.66989 0 1530100 -409.66989 -409.66989 -0.00025828735 -0.00027221919 -0.00026880421 -0.00023383866 -409.66989 0 1530200 -409.66989 -409.66989 -1.723206e-07 2.1572897e-07 -1.5716971e-07 -5.7552106e-07 -409.66989 0 1530220 -409.66989 -409.66989 -3.2853717e-08 -5.9844101e-08 -2.1812086e-08 -1.6904965e-08 -409.66989 0 Loop time of 0.460149 on 1 procs for 510 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.666581813 -409.669891852 -409.669891852 Force two-norm initial, final = 0.818307 5.67581e-11 Force max component initial, final = 0.773559 5.1323e-11 Final line search alpha, max atom move = 1 5.1323e-11 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36783 | 0.36783 | 0.36783 | 0.0 | 79.94 Neigh | 0.031501 | 0.031501 | 0.031501 | 0.0 | 6.85 Comm | 0.015518 | 0.015518 | 0.015518 | 0.0 | 3.37 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.03 Modify | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 0.11 Other | | 0.04468 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 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 : 1530220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530220 -409.61663 -409.61663 212.09544 -100.28506 7.4825585 729.08882 -409.61663 0 1530300 -409.61878 -409.61878 16.127361 33.18794 20.415 -5.2208553 -409.61878 0 1530400 -409.61879 -409.61879 4.3616215 4.754049 6.3656158 1.9651997 -409.61879 0 1530500 -409.6188 -409.6188 1.3927664 1.5624079 -0.13689407 2.7527854 -409.6188 0 1530600 -409.6188 -409.6188 -4.0100553 -5.7913609 -2.1914098 -4.0473951 -409.6188 0 1530700 -409.6188 -409.6188 0.033294168 -0.18133382 0.53246393 -0.2512476 -409.6188 0 1530800 -409.6188 -409.6188 -0.049942329 -0.045543812 -0.060464293 -0.043818882 -409.6188 0 1530900 -409.6188 -409.6188 -0.00083041346 -0.0050196813 0.00053484412 0.0019935968 -409.6188 0 1531000 -409.6188 -409.6188 1.2334227e-05 1.3376229e-05 1.1178046e-05 1.2448407e-05 -409.6188 0 1531092 -409.6188 -409.6188 -2.2168454e-08 -3.054826e-08 -2.3048068e-08 -1.2909033e-08 -409.6188 0 Loop time of 0.745022 on 1 procs for 872 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 = -409.616625127 -409.618802899 -409.618802899 Force two-norm initial, final = 0.660181 4.08186e-11 Force max component initial, final = 0.625194 2.62027e-11 Final line search alpha, max atom move = 1 2.62027e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62267 | 0.62267 | 0.62267 | 0.0 | 83.58 Neigh | 0.021032 | 0.021032 | 0.021032 | 0.0 | 2.82 Comm | 0.024211 | 0.024211 | 0.024211 | 0.0 | 3.25 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 0.12 Other | | 0.07605 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 1531092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531092 -409.57783 -409.57783 172.12912 -46.30138 7.4274969 555.26123 -409.57783 0 1531100 -409.57879 -409.57879 176.5666 24.841662 261.40933 243.44881 -409.57879 0 1531200 -409.57911 -409.57911 -0.47807743 1.6864111 -0.75943288 -2.3612106 -409.57911 0 1531300 -409.57911 -409.57911 -0.20648419 0.18203467 -0.54203508 -0.25945217 -409.57911 0 1531400 -409.57911 -409.57911 -0.12456621 -0.28899172 -0.015887842 -0.068819058 -409.57911 0 1531500 -409.57911 -409.57911 -0.0015902971 0.017600734 -0.0084620475 -0.013909578 -409.57911 0 1531600 -409.57911 -409.57911 2.0478712e-05 -1.9995747e-05 -0.00078571742 0.0008671493 -409.57911 0 1531700 -409.57911 -409.57911 4.2942798e-05 -8.107884e-06 -0.00048001357 0.00061694985 -409.57911 0 1531800 -409.57911 -409.57911 2.5813241e-07 2.1052978e-05 -2.1716593e-05 1.4380115e-06 -409.57911 0 1531900 -409.57911 -409.57911 5.6497723e-09 -3.1790902e-10 1.3789604e-08 3.4776218e-09 -409.57911 0 1531905 -409.57911 -409.57911 -3.0793708e-08 -2.315101e-08 -4.2777469e-08 -2.6452646e-08 -409.57911 0 Loop time of 0.700011 on 1 procs for 813 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.577825134 -409.579111853 -409.579111853 Force two-norm initial, final = 0.500501 5.00294e-11 Force max component initial, final = 0.476231 3.66947e-11 Final line search alpha, max atom move = 1 3.66947e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57977 | 0.57977 | 0.57977 | 0.0 | 82.82 Neigh | 0.02592 | 0.02592 | 0.02592 | 0.0 | 3.70 Comm | 0.022665 | 0.022665 | 0.022665 | 0.0 | 3.24 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00080514 | 0.00080514 | 0.00080514 | 0.0 | 0.12 Other | | 0.07068 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 1531905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531905 -409.55069 -409.55069 126.72198 -4.4783808 5.8253622 378.81895 -409.55069 0 1532000 -409.55131 -409.55131 4.7240997 1.8761661 6.0204952 6.2756378 -409.55131 0 1532100 -409.55131 -409.55131 0.56188452 1.1708772 -0.20120443 0.71598077 -409.55131 0 1532200 -409.55131 -409.55131 0.063954818 -0.045446501 0.13212477 0.10518618 -409.55131 0 1532257 -409.55131 -409.55131 -0.01401562 -0.092496765 -0.072952729 0.12340263 -409.55131 0 Loop time of 0.308689 on 1 procs for 352 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 = -409.550693089 -409.551311225 -409.551311225 Force two-norm initial, final = 0.34087 0.000157776 Force max component initial, final = 0.324955 0.000105855 Final line search alpha, max atom move = 1 0.000105855 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2513 | 0.2513 | 0.2513 | 0.0 | 81.41 Neigh | 0.016187 | 0.016187 | 0.016187 | 0.0 | 5.24 Comm | 0.0099738 | 0.0099738 | 0.0099738 | 0.0 | 3.23 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.11 Other | | 0.03082 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1532257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532257 -409.53615 -409.53615 70.654763 12.151339 -0.20904336 200.02199 -409.53615 0 1532300 -409.53633 -409.53633 25.751797 43.31035 19.821687 14.123354 -409.53633 0 1532400 -409.53634 -409.53634 -0.34984511 -0.27512806 -0.51025758 -0.2641497 -409.53634 0 1532500 -409.53634 -409.53634 -0.4333424 -0.10348945 -0.44718722 -0.74935052 -409.53634 0 1532600 -409.53634 -409.53634 -0.2076256 -0.38419026 -0.19531462 -0.043371908 -409.53634 0 1532700 -409.53634 -409.53634 0.4403738 0.99781916 -0.62091604 0.94421827 -409.53634 0 1532800 -409.53634 -409.53634 0.05109332 0.038110769 0.05415509 0.0610141 -409.53634 0 1532900 -409.53634 -409.53634 0.022994529 -0.02553635 0.082281224 0.012238714 -409.53634 0 1532992 -409.53634 -409.53634 -0.00023998692 0.00094510433 0.00093428265 -0.0025993477 -409.53634 0 Loop time of 0.619501 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 = -409.536153143 -409.536336196 -409.536336196 Force two-norm initial, final = 0.18074 4.79222e-06 Force max component initial, final = 0.171601 2.23001e-06 Final line search alpha, max atom move = 1 2.23001e-06 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52225 | 0.52225 | 0.52225 | 0.0 | 84.30 Neigh | 0.012951 | 0.012951 | 0.012951 | 0.0 | 2.09 Comm | 0.019678 | 0.019678 | 0.019678 | 0.0 | 3.18 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.12 Other | | 0.06378 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1532992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532992 -409.53499 -409.53499 8.8065277 14.382894 -10.465361 22.50205 -409.53499 0 1533000 -409.535 -409.535 15.558092 10.897439 19.88668 15.890158 -409.535 0 1533100 -409.535 -409.535 1.2986049 2.359387 1.038459 0.49796867 -409.535 0 1533200 -409.535 -409.535 0.31699217 0.16480329 0.42584171 0.36033151 -409.535 0 1533300 -409.535 -409.535 0.094322989 0.087905992 0.046177688 0.14888529 -409.535 0 1533400 -409.535 -409.535 0.00051495226 0.057322098 0.090090594 -0.14586784 -409.535 0 1533500 -409.535 -409.535 2.6026701e-05 0.00055027228 -0.00052008524 4.789306e-05 -409.535 0 1533600 -409.535 -409.535 1.7690304e-07 -4.8049542e-06 -1.6211633e-06 6.9568267e-06 -409.535 0 1533700 -409.535 -409.535 1.6480877e-07 2.2605308e-07 7.3385531e-08 1.9498769e-07 -409.535 0 1533800 -409.535 -409.535 -2.3222159e-09 -1.5758346e-08 3.1701588e-08 -2.290989e-08 -409.535 0 1533900 -409.535 -409.535 -1.4243076e-09 -6.6945598e-09 7.0351569e-09 -4.61352e-09 -409.535 0 1533938 -409.535 -409.535 5.9399149e-09 8.7468526e-09 3.2138523e-09 5.8590399e-09 -409.535 0 Loop time of 0.751001 on 1 procs for 946 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.534986799 -409.534998424 -409.534998424 Force two-norm initial, final = 0.0284598 1.02109e-11 Force max component initial, final = 0.0193061 7.50452e-12 Final line search alpha, max atom move = 1 7.50452e-12 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64671 | 0.64671 | 0.64671 | 0.0 | 86.11 Neigh | 0.0028992 | 0.0028992 | 0.0028992 | 0.0 | 0.39 Comm | 0.023154 | 0.023154 | 0.023154 | 0.0 | 3.08 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.03 Modify | 0.00095391 | 0.00095391 | 0.00095391 | 0.0 | 0.13 Other | | 0.07709 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1533938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533938 -409.54714 -409.54714 -53.105575 12.317591 -20.747975 -150.88634 -409.54714 0 1534000 -409.54725 -409.54725 -0.20391377 -0.47733552 3.7911686 -3.9255744 -409.54725 0 1534100 -409.54725 -409.54725 0.61388404 0.88240507 0.52606003 0.43318701 -409.54725 0 1534200 -409.54725 -409.54725 -0.00093898609 -0.001202583 -0.0057572323 0.0041428571 -409.54725 0 1534300 -409.54725 -409.54725 0.00011290008 -0.002721327 -0.0019511815 0.0050112088 -409.54725 0 1534400 -409.54725 -409.54725 3.045796e-08 -3.1902208e-08 9.3248763e-08 3.0027324e-08 -409.54725 0 1534426 -409.54725 -409.54725 4.2576082e-08 3.8833843e-08 3.5710168e-08 5.3184235e-08 -409.54725 0 Loop time of 0.424277 on 1 procs for 488 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.547140377 -409.547253872 -409.547253872 Force two-norm initial, final = 0.138179 1.04958e-10 Force max component initial, final = 0.129457 4.56309e-11 Final line search alpha, max atom move = 1 4.56309e-11 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35636 | 0.35636 | 0.35636 | 0.0 | 83.99 Neigh | 0.0094197 | 0.0094197 | 0.0094197 | 0.0 | 2.22 Comm | 0.013693 | 0.013693 | 0.013693 | 0.0 | 3.23 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.02 Modify | 0.00050497 | 0.00050497 | 0.00050497 | 0.0 | 0.12 Other | | 0.04421 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1534426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534426 -409.5717 -409.5717 -110.3306 16.330015 -26.316919 -321.00489 -409.5717 0 1534500 -409.57217 -409.57217 11.551345 17.258417 10.409031 6.9865862 -409.57217 0 1534600 -409.57217 -409.57217 1.7848759 2.2463543 1.1388041 1.9694693 -409.57217 0 1534700 -409.57217 -409.57217 0.6690102 0.68104338 0.073228355 1.2527589 -409.57217 0 1534800 -409.57217 -409.57217 0.22304651 -1.0479337 2.8948566 -1.1777834 -409.57217 0 1534900 -409.57217 -409.57217 -0.0076138232 -0.0088309947 -0.006011694 -0.0079987811 -409.57217 0 1535000 -409.57217 -409.57217 -0.00050719186 0.006170319 -0.0075458281 -0.00014606647 -409.57217 0 1535045 -409.57217 -409.57217 1.7494595e-05 4.6908387e-06 -6.0054481e-05 0.00010784743 -409.57217 0 Loop time of 0.522747 on 1 procs for 619 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.571698302 -409.572173675 -409.572173675 Force two-norm initial, final = 0.290399 2.38368e-07 Force max component initial, final = 0.275401 9.25267e-08 Final line search alpha, max atom move = 1 9.25267e-08 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43797 | 0.43797 | 0.43797 | 0.0 | 83.78 Neigh | 0.013623 | 0.013623 | 0.013623 | 0.0 | 2.61 Comm | 0.016897 | 0.016897 | 0.016897 | 0.0 | 3.23 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.11 Other | | 0.05356 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 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 : 1535045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535045 -409.60766 -409.60766 -158.18921 42.301879 -26.433149 -490.43635 -409.60766 0 1535100 -409.60872 -409.60872 38.573788 6.299545 69.005796 40.416023 -409.60872 0 1535200 -409.60874 -409.60874 0.01245715 1.0873087 1.4470096 -2.4969468 -409.60874 0 1535300 -409.60874 -409.60874 -0.23055602 -0.043359984 -0.51203054 -0.13627754 -409.60874 0 1535400 -409.60874 -409.60874 0.1360461 0.13023059 0.106226 0.17168172 -409.60874 0 1535500 -409.60874 -409.60874 -0.018052537 0.020256417 -0.030064085 -0.044349942 -409.60874 0 1535600 -409.60874 -409.60874 -8.2068897e-05 -6.2717784e-05 -0.00010575981 -7.7729099e-05 -409.60874 0 1535630 -409.60874 -409.60874 -2.7476465e-05 -2.4309937e-05 -3.0417976e-05 -2.7701483e-05 -409.60874 0 Loop time of 0.491933 on 1 procs for 585 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.60766 -409.608739677 -409.608739677 Force two-norm initial, final = 0.442607 4.40639e-08 Force max component initial, final = 0.420717 2.60903e-08 Final line search alpha, max atom move = 1 2.60903e-08 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40552 | 0.40552 | 0.40552 | 0.0 | 82.43 Neigh | 0.02007 | 0.02007 | 0.02007 | 0.0 | 4.08 Comm | 0.016334 | 0.016334 | 0.016334 | 0.0 | 3.32 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.11 Other | | 0.04937 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 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 : 1535630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535630 -409.65472 -409.65472 -201.74484 83.293953 -24.03694 -664.49155 -409.65472 0 1535700 -409.65664 -409.65664 -7.6239986 -20.559534 -6.334216 4.0217539 -409.65664 0 1535800 -409.65666 -409.65666 -1.3396589 1.5493812 -0.35384778 -5.2145102 -409.65666 0 1535900 -409.65666 -409.65666 2.2534634 2.1975309 0.87599749 3.6868618 -409.65666 0 1536000 -409.65666 -409.65666 -0.021213488 -0.043324553 -0.071084705 0.050768795 -409.65666 0 1536100 -409.65666 -409.65666 0.056159952 0.064961031 0.054884529 0.048634296 -409.65666 0 1536200 -409.65666 -409.65666 0.00055795413 0.00027583104 0.00037696852 0.0010210628 -409.65666 0 1536300 -409.65666 -409.65666 6.9576581e-06 1.9268845e-05 -1.0443663e-05 1.2047792e-05 -409.65666 0 1536400 -409.65666 -409.65666 1.2692261e-07 -3.4256823e-07 -8.5705896e-08 8.0904194e-07 -409.65666 0 1536430 -409.65666 -409.65666 4.3038236e-08 1.0107059e-07 1.0302048e-07 -7.497636e-08 -409.65666 0 Loop time of 0.713216 on 1 procs for 800 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.654721998 -409.656662299 -409.656662299 Force two-norm initial, final = 0.599793 1.40444e-10 Force max component initial, final = 0.569941 8.83458e-11 Final line search alpha, max atom move = 1 8.83458e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58376 | 0.58376 | 0.58376 | 0.0 | 81.85 Neigh | 0.032448 | 0.032448 | 0.032448 | 0.0 | 4.55 Comm | 0.023554 | 0.023554 | 0.023554 | 0.0 | 3.30 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00079775 | 0.00079775 | 0.00079775 | 0.0 | 0.11 Other | | 0.07249 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 1536430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536430 -409.71335 -409.71335 -250.44899 113.03575 -22.96819 -841.41453 -409.71335 0 1536500 -409.71638 -409.71638 -5.536767 -13.608003 -5.4912274 2.4889293 -409.71638 0 1536600 -409.71643 -409.71643 -0.59934893 0.32082511 -2.8472843 0.72841241 -409.71643 0 1536700 -409.71643 -409.71643 -0.49007625 -2.0739998 1.0641604 -0.46038933 -409.71643 0 1536800 -409.71643 -409.71643 -0.1047122 -0.27245042 0.049795409 -0.091481597 -409.71643 0 1536900 -409.71643 -409.71643 -0.00075994004 0.0026338609 -0.0045456573 -0.00036802374 -409.71643 0 1536958 -409.71643 -409.71643 0.0090535037 -8.0182884e-05 0.019082479 0.0081582152 -409.71643 0 Loop time of 0.45638 on 1 procs for 528 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.713354478 -409.716434735 -409.716434735 Force two-norm initial, final = 0.75855 1.79029e-05 Force max component initial, final = 0.721543 1.63601e-05 Final line search alpha, max atom move = 1 1.63601e-05 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3685 | 0.3685 | 0.3685 | 0.0 | 80.74 Neigh | 0.026628 | 0.026628 | 0.026628 | 0.0 | 5.83 Comm | 0.015264 | 0.015264 | 0.015264 | 0.0 | 3.34 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 0.11 Other | | 0.04536 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 1536958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536958 -409.78435 -409.78435 -304.71949 116.91083 -25.272313 -1005.797 -409.78435 0 1537000 -409.78859 -409.78859 -30.968599 35.6864 -96.723417 -31.868779 -409.78859 0 1537100 -409.78877 -409.78877 -3.0715516 -8.4112361 8.1041777 -8.9075963 -409.78877 0 1537200 -409.78878 -409.78878 -0.1503763 0.030359606 -0.9986982 0.51720968 -409.78878 0 1537300 -409.78878 -409.78878 0.45932596 -0.35624873 0.76250881 0.97171781 -409.78878 0 1537400 -409.78878 -409.78878 0.12256387 0.20796182 -0.24914587 0.40887566 -409.78878 0 1537500 -409.78878 -409.78878 0.053344933 -0.17007768 0.081819881 0.2482926 -409.78878 0 1537600 -409.78878 -409.78878 0.0028581386 0.0042277193 0.0056164293 -0.0012697327 -409.78878 0 1537684 -409.78878 -409.78878 -3.4903778e-05 -0.0013616333 0.0033085198 -0.0020515978 -409.78878 0 Loop time of 0.625753 on 1 procs for 726 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.784345874 -409.788776768 -409.788776768 Force two-norm initial, final = 0.904273 3.63125e-06 Force max component initial, final = 0.862287 2.83565e-06 Final line search alpha, max atom move = 1 2.83565e-06 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5133 | 0.5133 | 0.5133 | 0.0 | 82.03 Neigh | 0.027765 | 0.027765 | 0.027765 | 0.0 | 4.44 Comm | 0.020633 | 0.020633 | 0.020633 | 0.0 | 3.30 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00071335 | 0.00071335 | 0.00071335 | 0.0 | 0.11 Other | | 0.0632 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 1537684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537684 -409.86794 -409.86794 -353.25589 104.54214 -27.898054 -1136.4118 -409.86794 0 1537700 -409.87292 -409.87292 -26.87341 -15.355497 -55.562137 -9.7025954 -409.87292 0 1537800 -409.87371 -409.87371 2.9117079 3.223796 3.2626854 2.2486424 -409.87371 0 1537900 -409.87372 -409.87372 -0.30747886 -0.46886727 -0.54492533 0.091356006 -409.87372 0 1538000 -409.87372 -409.87372 0.0039768144 -0.0065131514 0.012344024 0.0060995702 -409.87372 0 1538100 -409.87372 -409.87372 5.6323853e-06 -1.7062257e-05 -1.3915173e-05 4.7874586e-05 -409.87372 0 1538200 -409.87372 -409.87372 1.3544221e-08 2.7199864e-07 3.8770228e-07 -6.1906826e-07 -409.87372 0 1538236 -409.87372 -409.87372 -6.672991e-09 -8.8320441e-09 -7.3877206e-09 -3.7992084e-09 -409.87372 0 Loop time of 0.50884 on 1 procs for 552 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 = -409.867937002 -409.873720595 -409.873720595 Force two-norm initial, final = 1.02016 2.14325e-11 Force max component initial, final = 0.973966 7.5656e-12 Final line search alpha, max atom move = 1 7.5656e-12 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40182 | 0.40182 | 0.40182 | 0.0 | 78.97 Neigh | 0.038303 | 0.038303 | 0.038303 | 0.0 | 7.53 Comm | 0.017647 | 0.017647 | 0.017647 | 0.0 | 3.47 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.03 Modify | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 0.12 Other | | 0.05032 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 84 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1538236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538236 -409.96304 -409.96304 -387.09717 85.492617 -27.430337 -1219.3538 -409.96304 0 1538300 -409.9697 -409.9697 -1.89511 7.53034 -49.636198 36.420528 -409.9697 0 1538400 -409.96992 -409.96992 0.54481868 5.2921366 1.2175526 -4.8752332 -409.96992 0 1538500 -409.96993 -409.96993 0.54722582 0.79653775 0.15688884 0.68825088 -409.96993 0 1538600 -409.96993 -409.96993 0.20521747 -0.27676389 1.2000398 -0.30762346 -409.96993 0 1538700 -409.96993 -409.96993 -0.034807647 -0.081611968 -0.068322212 0.045511239 -409.96993 0 1538800 -409.96993 -409.96993 -0.0049606202 0.00051487746 0.0030308745 -0.018427613 -409.96993 0 1538900 -409.96993 -409.96993 -0.014889175 -0.028038953 -0.02386514 0.0072365683 -409.96993 0 1539000 -409.96993 -409.96993 0.00063731737 0.0012362284 0.00056484176 0.00011088197 -409.96993 0 1539100 -409.96993 -409.96993 -3.5696581e-07 -2.7059602e-07 -5.0152521e-07 -2.9877621e-07 -409.96993 0 1539172 -409.96993 -409.96993 1.5148268e-08 8.3239849e-09 2.0440848e-08 1.6679973e-08 -409.96993 0 Loop time of 0.82138 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 = -409.963035676 -409.969928212 -409.969928212 Force two-norm initial, final = 1.09489 2.42411e-11 Force max component initial, final = 1.04469 1.75068e-11 Final line search alpha, max atom move = 1 1.75068e-11 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66278 | 0.66278 | 0.66278 | 0.0 | 80.69 Neigh | 0.047978 | 0.047978 | 0.047978 | 0.0 | 5.84 Comm | 0.027386 | 0.027386 | 0.027386 | 0.0 | 3.33 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.03 Modify | 0.00091672 | 0.00091672 | 0.00091672 | 0.0 | 0.11 Other | | 0.08209 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 100 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1539172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539172 -410.06687 -410.06687 -401.95956 60.079455 -17.389099 -1248.569 -410.06687 0 1539200 -410.07376 -410.07376 190.15111 203.40847 225.75097 141.29388 -410.07376 0 1539300 -410.07441 -410.07441 -1.085378 -8.4394358 2.087382 3.0959198 -410.07441 0 1539400 -410.07441 -410.07441 0.10720038 0.28480362 -0.67585278 0.7126503 -410.07441 0 1539500 -410.07441 -410.07441 0.47168527 0.83259394 0.55397342 0.028488445 -410.07441 0 1539600 -410.07441 -410.07441 0.055765229 0.086724559 0.034558835 0.046012293 -410.07441 0 1539700 -410.07441 -410.07441 0.00069090371 0.0032368409 -0.0078292275 0.0066650977 -410.07441 0 1539800 -410.07441 -410.07441 1.0625885e-05 -3.4884965e-05 5.4076225e-05 1.2686396e-05 -410.07441 0 1539900 -410.07441 -410.07441 -8.3692054e-07 3.5458871e-06 3.1378106e-06 -9.1944593e-06 -410.07441 0 1540000 -410.07441 -410.07441 -1.2252728e-08 -1.7790817e-08 -1.049151e-08 -8.4758572e-09 -410.07441 0 1540003 -410.07441 -410.07441 -1.320571e-09 -2.6036567e-09 -8.7233004e-09 7.3652442e-09 -410.07441 0 Loop time of 0.732112 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 = -410.066874607 -410.07441468 -410.07441468 Force two-norm initial, final = 1.12254 1.71605e-11 Force max component initial, final = 1.06933 7.46842e-12 Final line search alpha, max atom move = 1 7.46842e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6057 | 0.6057 | 0.6057 | 0.0 | 82.73 Neigh | 0.025383 | 0.025383 | 0.025383 | 0.0 | 3.47 Comm | 0.023896 | 0.023896 | 0.023896 | 0.0 | 3.26 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.03 Modify | 0.00085402 | 0.00085402 | 0.00085402 | 0.0 | 0.12 Other | | 0.07609 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 1540003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540003 -410.17477 -410.17477 -391.60736 31.950387 11.307839 -1218.0803 -410.17477 0 1540100 -410.18225 -410.18225 -28.714819 -15.716427 -33.8327 -36.595328 -410.18225 0 1540200 -410.18229 -410.18229 -4.9273209 -3.6046554 -2.4534279 -8.7238796 -410.18229 0 1540300 -410.18229 -410.18229 1.1825915 0.63228551 2.3803031 0.53518598 -410.18229 0 1540400 -410.18229 -410.18229 -0.018060879 -0.016360332 -0.019420182 -0.018402124 -410.18229 0 1540500 -410.18229 -410.18229 -3.8614459e-07 2.7941742e-08 2.4487003e-07 -1.4312455e-06 -410.18229 0 1540587 -410.18229 -410.18229 1.1019508e-09 1.9088383e-08 7.6532306e-09 -2.3435761e-08 -410.18229 0 Loop time of 0.549336 on 1 procs for 584 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.174772701 -410.182285839 -410.182285839 Force two-norm initial, final = 1.09738 2.85112e-11 Force max component initial, final = 1.04284 2.00684e-11 Final line search alpha, max atom move = 1 2.00684e-11 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43126 | 0.43126 | 0.43126 | 0.0 | 78.51 Neigh | 0.04366 | 0.04366 | 0.04366 | 0.0 | 7.95 Comm | 0.019009 | 0.019009 | 0.019009 | 0.0 | 3.46 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.11 Other | | 0.05469 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 Neighbor list builds = 92 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1540587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540587 -410.2801 -410.2801 -355.61465 -3.3773343 59.308713 -1122.7753 -410.2801 0 1540600 -410.28586 -410.28586 138.04299 107.72728 -152.77844 459.18014 -410.28586 0 1540700 -410.28677 -410.28677 -15.928549 -24.883858 -6.1948601 -16.706927 -410.28677 0 1540800 -410.28679 -410.28679 4.29828 3.5968799 6.5421268 2.7558334 -410.28679 0 1540900 -410.28679 -410.28679 -0.096658663 0.035572681 -0.064455065 -0.26109361 -410.28679 0 1541000 -410.28679 -410.28679 1.7957538e-06 0.00052598316 -0.00060813811 8.7542204e-05 -410.28679 0 1541100 -410.28679 -410.28679 -2.3934313e-07 4.0194274e-07 -4.7343026e-07 -6.4654187e-07 -410.28679 0 1541200 -410.28679 -410.28679 -4.9811396e-07 -5.2164613e-07 -4.2108158e-07 -5.5161418e-07 -410.28679 0 1541252 -410.28679 -410.28679 5.7496636e-09 4.2224705e-09 7.8038744e-09 5.2226458e-09 -410.28679 0 Loop time of 0.603305 on 1 procs for 665 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 = -410.280095387 -410.286786404 -410.286786404 Force two-norm initial, final = 1.01536 1.13736e-11 Force max component initial, final = 0.960921 6.67661e-12 Final line search alpha, max atom move = 1 6.67661e-12 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48026 | 0.48026 | 0.48026 | 0.0 | 79.61 Neigh | 0.04029 | 0.04029 | 0.04029 | 0.0 | 6.68 Comm | 0.020677 | 0.020677 | 0.020677 | 0.0 | 3.43 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 0.11 Other | | 0.0613 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 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 : 1541252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541252 -410.37489 -410.37489 -299.05293 -54.233242 119.20674 -962.13229 -410.37489 0 1541300 -410.37991 -410.37991 34.077013 68.657737 59.062742 -25.489439 -410.37991 0 1541400 -410.38003 -410.38003 -3.3608006 -0.13347468 5.4474431 -15.39637 -410.38003 0 1541500 -410.38003 -410.38003 -2.6311819 -5.4634121 -1.1344276 -1.295706 -410.38003 0 1541600 -410.38004 -410.38004 -0.77548665 -2.4886891 -0.2840411 0.44627028 -410.38004 0 1541700 -410.38004 -410.38004 0.069505062 0.11489226 -0.24395395 0.33757688 -410.38004 0 1541800 -410.38004 -410.38004 0.0009410844 0.0023737636 -0.001008504 0.0014579936 -410.38004 0 1541900 -410.38004 -410.38004 0.00042056905 0.00027988824 0.00047607928 0.00050573962 -410.38004 0 1541914 -410.38004 -410.38004 1.1066812e-05 5.3853549e-06 7.5872079e-07 2.7056361e-05 -410.38004 0 Loop time of 0.596142 on 1 procs for 662 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.374888357 -410.380036038 -410.380036038 Force two-norm initial, final = 0.878659 5.43065e-08 Force max component initial, final = 0.823193 2.31545e-08 Final line search alpha, max atom move = 1 2.31545e-08 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47784 | 0.47784 | 0.47784 | 0.0 | 80.16 Neigh | 0.037435 | 0.037435 | 0.037435 | 0.0 | 6.28 Comm | 0.020229 | 0.020229 | 0.020229 | 0.0 | 3.39 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 0.12 Other | | 0.05978 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 81 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1541914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541914 -410.45116 -410.45116 -226.24039 -120.73692 182.84945 -740.8337 -410.45116 0 1542000 -410.45432 -410.45432 -32.605156 -54.827029 -3.3057009 -39.682738 -410.45432 0 1542100 -410.45436 -410.45436 0.22211005 0.2059727 -0.0093532521 0.46971069 -410.45436 0 1542200 -410.45436 -410.45436 0.18693145 0.25798031 0.21218452 0.090629521 -410.45436 0 1542300 -410.45436 -410.45436 -0.055871791 -0.1706336 -0.20458252 0.20760074 -410.45436 0 1542400 -410.45436 -410.45436 -0.00089826165 0.0012006952 0.0024052664 -0.0063007466 -410.45436 0 1542500 -410.45436 -410.45436 0.00040319049 0.00038692997 0.00039377865 0.00042886284 -410.45436 0 1542600 -410.45436 -410.45436 -3.5752285e-05 -5.3319303e-05 -9.4007137e-05 4.0069585e-05 -410.45436 0 1542700 -410.45436 -410.45436 -1.377479e-08 -1.5873821e-08 -2.601462e-09 -2.2849088e-08 -410.45436 0 1542707 -410.45436 -410.45436 3.812422e-09 9.7257974e-10 -1.9941402e-09 1.2458827e-08 -410.45436 0 Loop time of 0.689021 on 1 procs for 793 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.451156044 -410.454358753 -410.454358753 Force two-norm initial, final = 0.69873 3.08316e-11 Force max component initial, final = 0.6337 1.06592e-11 Final line search alpha, max atom move = 1 1.06592e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55662 | 0.55662 | 0.55662 | 0.0 | 80.78 Neigh | 0.03907 | 0.03907 | 0.03907 | 0.0 | 5.67 Comm | 0.023161 | 0.023161 | 0.023161 | 0.0 | 3.36 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.03 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.11 Other | | 0.06921 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 1542707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542707 -410.50256 -410.50256 -141.52068 -194.69665 243.20487 -473.07026 -410.50256 0 1542800 -410.50397 -410.50397 -2.9323056 -8.981859 2.4202224 -2.2352802 -410.50397 0 1542900 -410.50397 -410.50397 0.66805893 2.475897 0.11056082 -0.58228107 -410.50397 0 1543000 -410.50397 -410.50397 -0.047829292 -0.28229994 -0.36671525 0.50552731 -410.50397 0 1543100 -410.50397 -410.50397 -0.00074557402 -0.013417453 -0.026297994 0.037478725 -410.50397 0 1543200 -410.50397 -410.50397 -9.0464795e-05 -0.00015397054 -3.1695205e-05 -8.572864e-05 -410.50397 0 1543300 -410.50397 -410.50397 1.7215597e-08 8.741377e-08 1.1103047e-07 -1.4679745e-07 -410.50397 0 Loop time of 0.498075 on 1 procs for 593 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 = -410.502563038 -410.503973934 -410.503973934 Force two-norm initial, final = 0.507488 1.77629e-10 Force max component initial, final = 0.404587 1.25564e-10 Final line search alpha, max atom move = 1 1.25564e-10 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40772 | 0.40772 | 0.40772 | 0.0 | 81.86 Neigh | 0.022888 | 0.022888 | 0.022888 | 0.0 | 4.60 Comm | 0.016648 | 0.016648 | 0.016648 | 0.0 | 3.34 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.02 Modify | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 0.11 Other | | 0.05018 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 1543300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543300 -410.52625 -410.52625 -55.109301 -265.92681 292.00537 -191.40647 -410.52625 0 1543400 -410.52658 -410.52658 -0.90310861 0.10941682 -3.1787582 0.36001558 -410.52658 0 1543500 -410.52658 -410.52658 -1.9864393 -2.8884772 -2.1156354 -0.95520541 -410.52658 0 1543600 -410.52658 -410.52658 -0.55594776 -0.93789642 -0.61345946 -0.1164874 -410.52658 0 1543700 -410.52658 -410.52658 -0.011455107 -0.2944353 -0.37256964 0.63263963 -410.52658 0 1543800 -410.52658 -410.52658 -0.0002838645 -0.0004158166 -0.0005895601 0.0001537832 -410.52658 0 1543900 -410.52658 -410.52658 -3.884883e-06 3.9568055e-07 -8.0453166e-06 -4.005013e-06 -410.52658 0 1544000 -410.52658 -410.52658 -6.2115134e-08 3.9845941e-07 2.5487738e-07 -8.3968218e-07 -410.52658 0 1544089 -410.52658 -410.52658 6.8629262e-09 1.2381977e-08 6.2282872e-09 1.9785147e-09 -410.52658 0 Loop time of 0.675655 on 1 procs for 789 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.526250377 -410.526579086 -410.526579086 Force two-norm initial, final = 0.381643 1.30554e-11 Force max component initial, final = 0.249707 1.05901e-11 Final line search alpha, max atom move = 1 1.05901e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57021 | 0.57021 | 0.57021 | 0.0 | 84.39 Neigh | 0.010851 | 0.010851 | 0.010851 | 0.0 | 1.61 Comm | 0.02177 | 0.02177 | 0.02177 | 0.0 | 3.22 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00077462 | 0.00077462 | 0.00077462 | 0.0 | 0.11 Other | | 0.07191 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1544089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544089 -410.52381 -410.52381 19.176833 -325.00624 322.45699 60.079752 -410.52381 0 1544100 -410.52391 -410.52391 -8.6650121 -5.9752618 -12.956746 -7.0630286 -410.52391 0 1544200 -410.52392 -410.52392 0.13467656 -0.002164026 1.361072 -0.95487833 -410.52392 0 1544300 -410.52392 -410.52392 -0.49846325 -0.66565315 -1.8306752 1.0009386 -410.52392 0 1544400 -410.52392 -410.52392 0.17294727 0.088003668 0.44154669 -0.010708536 -410.52392 0 1544500 -410.52392 -410.52392 -0.0078168427 -0.011174298 0.014822303 -0.027098533 -410.52392 0 1544600 -410.52392 -410.52392 -0.0061060141 -0.0050974242 -0.0071746982 -0.00604592 -410.52392 0 1544700 -410.52392 -410.52392 -6.7194433e-07 -1.3192739e-06 -1.0669237e-05 9.9726775e-06 -410.52392 0 1544800 -410.52392 -410.52392 9.0497302e-09 8.6237197e-09 8.2480098e-09 1.0277461e-08 -410.52392 0 1544888 -410.52392 -410.52392 2.0987977e-09 5.0955795e-09 6.1676767e-10 5.8404591e-10 -410.52392 0 Loop time of 0.672859 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 = -410.523806811 -410.523916909 -410.523916909 Force two-norm initial, final = 0.395578 5.42716e-12 Force max component initial, final = 0.277916 4.35858e-12 Final line search alpha, max atom move = 1 4.35858e-12 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57233 | 0.57233 | 0.57233 | 0.0 | 85.06 Neigh | 0.0060685 | 0.0060685 | 0.0060685 | 0.0 | 0.90 Comm | 0.021662 | 0.021662 | 0.021662 | 0.0 | 3.22 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.03 Modify | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 0.12 Other | | 0.07184 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 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 : 1544888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544888 -410.50048 -410.50048 72.591608 -363.02578 332.24448 248.55612 -410.50048 0 1544900 -410.50085 -410.50085 -16.577367 -18.570629 -13.166483 -17.994989 -410.50085 0 1545000 -410.50091 -410.50091 1.7714499 1.9857464 2.850944 0.47765935 -410.50091 0 1545100 -410.50091 -410.50091 0.22476475 0.34221505 -0.72480928 1.0568885 -410.50091 0 1545200 -410.50091 -410.50091 0.61960869 0.87721608 0.73841951 0.24319048 -410.50091 0 1545300 -410.50091 -410.50091 -0.013306359 0.051061488 -0.053881406 -0.03709916 -410.50091 0 1545400 -410.50091 -410.50091 -1.8564105e-05 1.3771059e-05 -8.1945394e-05 1.248202e-05 -410.50091 0 1545500 -410.50091 -410.50091 -1.1143711e-06 2.8096333e-06 8.0480677e-06 -1.4200814e-05 -410.50091 0 1545594 -410.50091 -410.50091 -2.8269329e-08 -2.5805704e-08 -3.3365928e-08 -2.5636354e-08 -410.50091 0 Loop time of 0.618187 on 1 procs for 706 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 = -410.500475529 -410.500907321 -410.500907321 Force two-norm initial, final = 0.47778 4.24357e-11 Force max component initial, final = 0.310431 2.85262e-11 Final line search alpha, max atom move = 1 2.85262e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52048 | 0.52048 | 0.52048 | 0.0 | 84.20 Neigh | 0.010495 | 0.010495 | 0.010495 | 0.0 | 1.70 Comm | 0.020116 | 0.020116 | 0.020116 | 0.0 | 3.25 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.03 Modify | 0.00071859 | 0.00071859 | 0.00071859 | 0.0 | 0.12 Other | | 0.0662 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1545594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545594 -410.53047 -410.53047 -80.399185 -8.5678722 50.463714 -283.0934 -410.53047 0 1545600 -410.53084 -410.53084 47.731527 76.880278 35.114031 31.200273 -410.53084 0 1545700 -410.53096 -410.53096 14.34855 9.1837116 22.674482 11.187456 -410.53096 0 1545800 -410.53097 -410.53097 -0.82884121 -2.2643983 0.32996418 -0.55208952 -410.53097 0 1545900 -410.53097 -410.53097 -0.37587515 -0.6655245 -0.26528321 -0.19681775 -410.53097 0 1546000 -410.53097 -410.53097 -0.018811693 0.11193527 0.014951089 -0.18332143 -410.53097 0 1546100 -410.53097 -410.53097 -0.0001196761 0.00075007609 -0.00081073352 -0.00029837087 -410.53097 0 1546200 -410.53097 -410.53097 -3.5820857e-05 -0.00016985372 -0.00011922099 0.00018161213 -410.53097 0 1546300 -410.53097 -410.53097 -5.0139715e-07 -5.5679451e-07 -5.0257435e-07 -4.448226e-07 -410.53097 0 1546388 -410.53097 -410.53097 -1.6564894e-08 -8.0181822e-09 -1.9373849e-08 -2.230265e-08 -410.53097 0 Loop time of 0.650747 on 1 procs for 794 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.530466765 -410.530966521 -410.530966521 Force two-norm initial, final = 0.262642 2.72517e-11 Force max component initial, final = 0.242092 1.90741e-11 Final line search alpha, max atom move = 1 1.90741e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54614 | 0.54614 | 0.54614 | 0.0 | 83.93 Neigh | 0.017381 | 0.017381 | 0.017381 | 0.0 | 2.67 Comm | 0.020995 | 0.020995 | 0.020995 | 0.0 | 3.23 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.12 Other | | 0.06532 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 1546388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546388 -410.4972 -410.4972 89.105477 -383.58572 338.38301 312.51914 -410.4972 0 1546400 -410.49779 -410.49779 3.2523368 3.7687754 7.6094924 -1.6212575 -410.49779 0 1546500 -410.49787 -410.49787 3.1484823 1.5792667 5.0335066 2.8326736 -410.49787 0 1546600 -410.49788 -410.49788 -10.677775 -15.539674 3.2610723 -19.754723 -410.49788 0 1546700 -410.49788 -410.49788 -0.45169609 0.23963824 0.57820428 -2.1729308 -410.49788 0 1546800 -410.49788 -410.49788 0.0087289745 -0.095395061 0.024320869 0.097261115 -410.49788 0 1546900 -410.49788 -410.49788 0.0002967283 -0.0039138207 -0.00023740139 0.005041407 -410.49788 0 1547000 -410.49788 -410.49788 1.1798989e-05 -9.2937182e-06 1.1228379e-05 3.3462308e-05 -410.49788 0 1547100 -410.49788 -410.49788 -9.0878172e-08 -1.4769885e-07 -1.818872e-07 5.6951532e-08 -410.49788 0 1547183 -410.49788 -410.49788 -4.6496341e-11 -8.5213992e-11 -8.9643464e-10 8.4215961e-10 -410.49788 0 Loop time of 0.691483 on 1 procs for 795 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 = -410.497202383 -410.497878735 -410.497878735 Force two-norm initial, final = 0.522867 3.86089e-12 Force max component initial, final = 0.32801 7.66417e-13 Final line search alpha, max atom move = 1 7.66417e-13 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5834 | 0.5834 | 0.5834 | 0.0 | 84.37 Neigh | 0.01349 | 0.01349 | 0.01349 | 0.0 | 1.95 Comm | 0.022134 | 0.022134 | 0.022134 | 0.0 | 3.20 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.12 Other | | 0.0715 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 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 : 1547183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547183 -410.45569 -410.45569 112.96094 -354.09799 309.53025 383.45056 -410.45569 0 1547200 -410.45655 -410.45655 16.060408 0.3471245 25.82077 22.013328 -410.45655 0 1547300 -410.45663 -410.45663 0.23634375 0.19020786 0.15300365 0.36581975 -410.45663 0 1547400 -410.45663 -410.45663 0.028745958 -0.09445335 0.10341728 0.077273943 -410.45663 0 1547500 -410.45663 -410.45663 -0.099043301 -0.0948607 -0.051406827 -0.15086238 -410.45663 0 1547600 -410.45663 -410.45663 -0.0011919699 -0.0011817291 0.00025653666 -0.0026507173 -410.45663 0 1547700 -410.45663 -410.45663 2.4600054e-06 2.7472707e-06 2.1807317e-06 2.4520138e-06 -410.45663 0 1547800 -410.45663 -410.45663 -1.0784318e-07 -1.3846906e-07 -8.0761125e-08 -1.0429937e-07 -410.45663 0 1547873 -410.45663 -410.45663 -5.9959458e-09 -1.5420701e-09 -5.8860143e-09 -1.0559753e-08 -410.45663 0 Loop time of 0.572357 on 1 procs for 690 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 = -410.455692949 -410.456630002 -410.456630002 Force two-norm initial, final = 0.534014 1.04937e-11 Force max component initial, final = 0.327915 9.02941e-12 Final line search alpha, max atom move = 1 9.02941e-12 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48363 | 0.48363 | 0.48363 | 0.0 | 84.50 Neigh | 0.012193 | 0.012193 | 0.012193 | 0.0 | 2.13 Comm | 0.018165 | 0.018165 | 0.018165 | 0.0 | 3.17 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.03 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.12 Other | | 0.05754 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1547873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547873 -410.41245 -410.41245 136.76795 -271.03063 268.18074 413.15374 -410.41245 0 1547900 -410.4134 -410.4134 -15.328413 -20.555234 -15.001341 -10.428665 -410.4134 0 1548000 -410.41345 -410.41345 0.55539292 1.4246865 -1.7177514 1.9592437 -410.41345 0 1548100 -410.41345 -410.41345 0.54328686 1.3837204 -0.33957812 0.58571827 -410.41345 0 1548200 -410.41345 -410.41345 0.45158478 0.39931395 1.135143 -0.17970261 -410.41345 0 1548300 -410.41345 -410.41345 0.093776426 0.11316647 0.10531698 0.062845825 -410.41345 0 1548400 -410.41345 -410.41345 0.018329515 0.048087271 0.01704052 -0.010139246 -410.41345 0 1548500 -410.41345 -410.41345 0.00047108919 0.0029763058 0.002437932 -0.0040009702 -410.41345 0 1548600 -410.41345 -410.41345 9.4299989e-06 -1.886091e-05 3.8106543e-05 9.0443638e-06 -410.41345 0 1548663 -410.41345 -410.41345 7.7039304e-08 7.2911378e-08 6.5886651e-08 9.2319882e-08 -410.41345 0 Loop time of 0.682459 on 1 procs for 790 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.412452466 -410.413450602 -410.413450602 Force two-norm initial, final = 0.498487 1.28351e-10 Force max component initial, final = 0.353344 7.8948e-11 Final line search alpha, max atom move = 1 7.8948e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57197 | 0.57197 | 0.57197 | 0.0 | 83.81 Neigh | 0.018436 | 0.018436 | 0.018436 | 0.0 | 2.70 Comm | 0.022288 | 0.022288 | 0.022288 | 0.0 | 3.27 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.11 Other | | 0.06883 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3618 ave 3618 max 3618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 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 : 1548663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548663 -410.37248 -410.37248 162.36893 -140.02448 219.63983 407.49143 -410.37248 0 1548700 -410.37332 -410.37332 48.992203 20.878978 71.435118 54.662515 -410.37332 0 1548800 -410.37337 -410.37337 -0.91843819 -1.4307429 -0.47629104 -0.84828061 -410.37337 0 1548900 -410.37337 -410.37337 -0.24047975 -0.24594704 -0.10313072 -0.37236148 -410.37337 0 1549000 -410.37337 -410.37337 -0.42326365 -0.11492969 -1.0715768 -0.08328449 -410.37337 0 1549100 -410.37337 -410.37337 0.0017582414 -0.029384727 0.043193142 -0.008533691 -410.37337 0 1549134 -410.37337 -410.37337 0.005015225 0.021486179 0.017583697 -0.024024201 -410.37337 0 Loop time of 0.406942 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 = -410.372484069 -410.373368691 -410.373368691 Force two-norm initial, final = 0.431711 3.24553e-05 Force max component initial, final = 0.348536 2.05472e-05 Final line search alpha, max atom move = 1 2.05472e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33556 | 0.33556 | 0.33556 | 0.0 | 82.46 Neigh | 0.017929 | 0.017929 | 0.017929 | 0.0 | 4.41 Comm | 0.012998 | 0.012998 | 0.012998 | 0.0 | 3.19 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.11 Other | | 0.0399 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 1549134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549134 -410.33944 -410.33944 175.48134 -4.5971497 166.27868 364.76249 -410.33944 0 1549200 -410.34008 -410.34008 -9.4065276 -10.799614 -18.172667 0.75269833 -410.34008 0 1549300 -410.34008 -410.34008 -0.2479101 -0.1244682 -0.32658457 -0.29267752 -410.34008 0 1549400 -410.34008 -410.34008 0.011183087 0.011459011 0.0063072603 0.01578299 -410.34008 0 1549500 -410.34008 -410.34008 4.2691658e-05 0.00017828466 -6.4458484e-05 1.4248799e-05 -410.34008 0 1549600 -410.34008 -410.34008 6.6586553e-08 3.7150563e-08 1.0388134e-07 5.8727761e-08 -410.34008 0 1549665 -410.34008 -410.34008 1.1807613e-09 2.0852303e-09 1.2286718e-09 2.2838178e-10 -410.34008 0 Loop time of 0.459753 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 = -410.339435188 -410.340083442 -410.340083442 Force two-norm initial, final = 0.358387 2.9372e-12 Force max component initial, final = 0.312026 1.78404e-12 Final line search alpha, max atom move = 1 1.78404e-12 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38023 | 0.38023 | 0.38023 | 0.0 | 82.70 Neigh | 0.019138 | 0.019138 | 0.019138 | 0.0 | 4.16 Comm | 0.014841 | 0.014841 | 0.014841 | 0.0 | 3.23 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.03 Modify | 0.00048733 | 0.00048733 | 0.00048733 | 0.0 | 0.11 Other | | 0.04494 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 1549665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549665 -410.31596 -410.31596 154.49963 74.817712 107.13892 281.54225 -410.31596 0 1549700 -410.31629 -410.31629 5.1767726 10.313656 0.7363505 4.4803109 -410.31629 0 1549800 -410.31631 -410.31631 -0.82901702 -1.8348471 1.1120934 -1.7642974 -410.31631 0 1549900 -410.31631 -410.31631 -0.029381839 0.0066261079 -0.024228386 -0.070543239 -410.31631 0 1550000 -410.31631 -410.31631 -0.015230554 -0.057152279 -0.012099478 0.023560095 -410.31631 0 1550100 -410.31631 -410.31631 5.8850964e-05 0.00017742596 -9.6253698e-05 9.5380627e-05 -410.31631 0 1550200 -410.31631 -410.31631 4.2334469e-08 3.2896193e-07 -6.3839241e-07 4.3643388e-07 -410.31631 0 1550290 -410.31631 -410.31631 1.3433245e-09 7.320535e-09 -9.4237202e-10 -2.3481894e-09 -410.31631 0 Loop time of 0.543268 on 1 procs for 625 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 = -410.315963059 -410.316313025 -410.316313025 Force two-norm initial, final = 0.275629 8.80104e-12 Force max component initial, final = 0.24087 6.26352e-12 Final line search alpha, max atom move = 1 6.26352e-12 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45285 | 0.45285 | 0.45285 | 0.0 | 83.36 Neigh | 0.019278 | 0.019278 | 0.019278 | 0.0 | 3.55 Comm | 0.017052 | 0.017052 | 0.017052 | 0.0 | 3.14 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.11 Other | | 0.05335 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1550290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550290 -410.30389 -410.30389 90.036339 66.635428 41.050334 162.42326 -410.30389 0 1550300 -410.30396 -410.30396 -6.0750355 23.612072 -12.284744 -29.552435 -410.30396 0 1550400 -410.30399 -410.30399 -3.3733486 -4.646283 -1.7733486 -3.7004142 -410.30399 0 1550500 -410.30399 -410.30399 0.0099337188 -0.012743819 -0.081058481 0.12360346 -410.30399 0 1550600 -410.30399 -410.30399 0.00093990198 0.0046951893 0.0016312679 -0.0035067512 -410.30399 0 1550700 -410.30399 -410.30399 -6.3028873e-06 9.3384204e-05 6.8425069e-05 -0.00018071794 -410.30399 0 1550780 -410.30399 -410.30399 -2.1497135e-08 -1.6920569e-08 -2.6577929e-08 -2.0992907e-08 -410.30399 0 Loop time of 0.423876 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 = -410.303890963 -410.303986074 -410.303986074 Force two-norm initial, final = 0.158233 3.6623e-11 Force max component initial, final = 0.138975 2.27432e-11 Final line search alpha, max atom move = 1 2.27432e-11 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35941 | 0.35941 | 0.35941 | 0.0 | 84.79 Neigh | 0.0078256 | 0.0078256 | 0.0078256 | 0.0 | 1.85 Comm | 0.013108 | 0.013108 | 0.013108 | 0.0 | 3.09 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.12 Other | | 0.04292 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 1550780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550780 -410.30378 -410.30378 -1.2615461 2.5434669 -28.624179 22.296073 -410.30378 0 1550800 -410.3038 -410.3038 -4.2324737 -4.1902692 -5.5023435 -3.0048083 -410.3038 0 1550900 -410.3038 -410.3038 0.18181043 0.33336669 0.67096136 -0.45889675 -410.3038 0 1551000 -410.3038 -410.3038 0.17343892 0.12777096 0.23260402 0.15994178 -410.3038 0 1551100 -410.3038 -410.3038 0.010537296 0.017086907 0.01450412 2.0861026e-05 -410.3038 0 1551200 -410.3038 -410.3038 2.5459411e-06 3.3974e-05 -7.3552567e-05 4.7216391e-05 -410.3038 0 1551300 -410.3038 -410.3038 1.9304104e-09 3.8912399e-08 -5.1146711e-08 1.8025543e-08 -410.3038 0 1551338 -410.3038 -410.3038 -3.0326384e-09 -2.6620552e-09 -6.4958186e-09 5.9958683e-11 -410.3038 0 Loop time of 0.458202 on 1 procs for 558 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 = -410.303781423 -410.303796858 -410.303796858 Force two-norm initial, final = 0.036071 9.44563e-12 Force max component initial, final = 0.0244935 5.55853e-12 Final line search alpha, max atom move = 1 5.55853e-12 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39284 | 0.39284 | 0.39284 | 0.0 | 85.74 Neigh | 0.0045378 | 0.0045378 | 0.0045378 | 0.0 | 0.99 Comm | 0.014042 | 0.014042 | 0.014042 | 0.0 | 3.06 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.03 Modify | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 0.12 Other | | 0.04611 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 1551338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551338 -410.31471 -410.31471 -84.894669 -40.269443 -94.355721 -120.05884 -410.31471 0 1551400 -410.31487 -410.31487 2.7168302 3.0448744 3.0676528 2.0379633 -410.31487 0 1551500 -410.31487 -410.31487 0.027673933 0.070571906 0.019959363 -0.0075094692 -410.31487 0 1551600 -410.31487 -410.31487 -0.00025291529 -0.0016354347 0.00023828859 0.00063840022 -410.31487 0 1551700 -410.31487 -410.31487 -1.2779928e-05 0.00022551245 0.00018174799 -0.00044560022 -410.31487 0 1551800 -410.31487 -410.31487 1.0605019e-07 1.4211609e-07 7.8568658e-08 9.7465823e-08 -410.31487 0 1551825 -410.31487 -410.31487 -6.5195802e-09 -7.919443e-09 -6.825315e-09 -4.8139827e-09 -410.31487 0 Loop time of 0.38424 on 1 procs for 487 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.314712319 -410.314868658 -410.314868658 Force two-norm initial, final = 0.146118 1.33202e-11 Force max component initial, final = 0.102733 6.77625e-12 Final line search alpha, max atom move = 1 6.77625e-12 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3274 | 0.3274 | 0.3274 | 0.0 | 85.21 Neigh | 0.0067728 | 0.0067728 | 0.0067728 | 0.0 | 1.76 Comm | 0.011752 | 0.011752 | 0.011752 | 0.0 | 3.06 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00045323 | 0.00045323 | 0.00045323 | 0.0 | 0.12 Other | | 0.03776 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3605 ave 3605 max 3605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1551825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551825 -410.33497 -410.33497 -138.24083 -9.7606317 -152.31014 -252.65172 -410.33497 0 1551900 -410.33541 -410.33541 -10.363239 -16.459966 -9.280965 -5.3487845 -410.33541 0 1552000 -410.33542 -410.33542 -2.5576265 -2.4085756 -1.9482511 -3.3160527 -410.33542 0 1552100 -410.33542 -410.33542 -0.073720968 -0.47299218 1.2028979 -0.95106865 -410.33542 0 1552200 -410.33542 -410.33542 0.76659747 0.46652483 0.98766511 0.84560245 -410.33542 0 1552288 -410.33542 -410.33542 0.0018031726 0.0088512986 -0.010499781 0.0070580004 -410.33542 0 Loop time of 0.418584 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 = -410.334967015 -410.335417763 -410.335417763 Force two-norm initial, final = 0.26765 1.69557e-05 Force max component initial, final = 0.216178 8.98324e-06 Final line search alpha, max atom move = 1 8.98324e-06 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34228 | 0.34228 | 0.34228 | 0.0 | 81.77 Neigh | 0.021792 | 0.021792 | 0.021792 | 0.0 | 5.21 Comm | 0.013486 | 0.013486 | 0.013486 | 0.0 | 3.22 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.11 Other | | 0.04048 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 1552288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552288 -410.36277 -410.36277 -165.26467 78.914082 -204.68593 -370.02215 -410.36277 0 1552300 -410.36345 -410.36345 25.719965 16.501845 8.5639776 52.094072 -410.36345 0 1552400 -410.36358 -410.36358 -0.35420684 0.14042015 -2.5133087 1.3102681 -410.36358 0 1552500 -410.36358 -410.36358 -0.49119301 -0.57019314 -0.39116787 -0.51221802 -410.36358 0 1552600 -410.36358 -410.36358 5.7888069e-05 0.00010767151 9.1582468e-05 -2.5589768e-05 -410.36358 0 1552700 -410.36358 -410.36358 -1.6354052e-08 -2.0460907e-07 -1.8564163e-07 3.4118855e-07 -410.36358 0 1552710 -410.36358 -410.36358 -5.8860372e-09 8.0922532e-10 1.5213868e-09 -1.9988724e-08 -410.36358 0 Loop time of 0.382446 on 1 procs for 422 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 = -410.362766889 -410.363580618 -410.363580618 Force two-norm initial, final = 0.384941 2.63662e-11 Force max component initial, final = 0.316569 1.71018e-11 Final line search alpha, max atom move = 1 1.71018e-11 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3102 | 0.3102 | 0.3102 | 0.0 | 81.11 Neigh | 0.022729 | 0.022729 | 0.022729 | 0.0 | 5.94 Comm | 0.012303 | 0.012303 | 0.012303 | 0.0 | 3.22 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.03 Modify | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.12 Other | | 0.03665 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 1552710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552710 -410.39606 -410.39606 -177.43712 178.95741 -253.8588 -457.40996 -410.39606 0 1552800 -410.39717 -410.39717 1.9937592 -8.09306 -7.2437612 21.318099 -410.39717 0 1552900 -410.39719 -410.39719 -3.3000504 1.3158019 -5.0495216 -6.1664314 -410.39719 0 1553000 -410.39719 -410.39719 -0.96868719 0.27228353 -0.23893468 -2.9394104 -410.39719 0 1553100 -410.39719 -410.39719 0.25741566 0.19613127 0.30521817 0.27089755 -410.39719 0 1553200 -410.39719 -410.39719 -0.0045550525 -0.020727953 0.0091763373 -0.0021135422 -410.39719 0 1553221 -410.39719 -410.39719 -0.0026786115 -0.016177607 0.0090557709 -0.00091399834 -410.39719 0 Loop time of 0.468794 on 1 procs for 511 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.396055386 -410.397194602 -410.397194602 Force two-norm initial, final = 0.489858 1.62129e-05 Force max component initial, final = 0.39128 1.38341e-05 Final line search alpha, max atom move = 1 1.38341e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37468 | 0.37468 | 0.37468 | 0.0 | 79.92 Neigh | 0.033694 | 0.033694 | 0.033694 | 0.0 | 7.19 Comm | 0.015437 | 0.015437 | 0.015437 | 0.0 | 3.29 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00049829 | 0.00049829 | 0.00049829 | 0.0 | 0.11 Other | | 0.0444 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 76 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 : 1553221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553221 -410.43152 -410.43152 -175.47253 258.43229 -298.32445 -486.52543 -410.43152 0 1553300 -410.43276 -410.43276 6.5891689 5.6626993 11.924719 2.1800887 -410.43276 0 1553400 -410.43277 -410.43277 1.0013819 -1.7558555 0.26806816 4.4919329 -410.43277 0 1553500 -410.43277 -410.43277 0.15099474 0.70239288 0.40781175 -0.65722039 -410.43277 0 1553600 -410.43277 -410.43277 -0.053929185 -0.044288434 -0.049383656 -0.068115465 -410.43277 0 1553700 -410.43277 -410.43277 0.001157597 -5.0050396e-05 0.0017385545 0.001784287 -410.43277 0 1553800 -410.43277 -410.43277 0.00067254251 0.00067465705 0.00096366624 0.00037930425 -410.43277 0 1553900 -410.43277 -410.43277 -2.8009081e-06 2.2943745e-06 -3.7804692e-06 -6.9166296e-06 -410.43277 0 1554000 -410.43277 -410.43277 3.5892428e-08 4.2605526e-08 3.433966e-08 3.0732097e-08 -410.43277 0 1554085 -410.43277 -410.43277 -1.5140311e-08 -4.6800804e-09 -4.1891726e-08 1.1508748e-09 -410.43277 0 Loop time of 0.774749 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 = -410.431518113 -410.432769198 -410.432769198 Force two-norm initial, final = 0.551232 3.61775e-11 Force max component initial, final = 0.416122 3.58295e-11 Final line search alpha, max atom move = 1 3.58295e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65266 | 0.65266 | 0.65266 | 0.0 | 84.24 Neigh | 0.019201 | 0.019201 | 0.019201 | 0.0 | 2.48 Comm | 0.024206 | 0.024206 | 0.024206 | 0.0 | 3.12 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00089002 | 0.00089002 | 0.00089002 | 0.0 | 0.11 Other | | 0.07764 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 1554085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554085 -410.46374 -410.46374 -149.15204 314.06236 -332.76474 -428.75374 -410.46374 0 1554100 -410.4646 -410.4646 -39.006844 -103.15014 5.7840208 -19.654413 -410.4646 0 1554200 -410.46474 -410.46474 0.24684031 -15.613802 1.7569878 14.597335 -410.46474 0 1554300 -410.46474 -410.46474 0.86070893 2.0209049 0.080709026 0.48051291 -410.46474 0 1554400 -410.46474 -410.46474 -0.17744773 0.64938208 0.27343057 -1.4551558 -410.46474 0 1554500 -410.46474 -410.46474 0.0065637137 0.01231776 0.014344705 -0.0069713236 -410.46474 0 1554600 -410.46474 -410.46474 3.7973698e-06 5.621231e-05 -3.7988479e-05 -6.8317223e-06 -410.46474 0 1554700 -410.46474 -410.46474 1.7134625e-07 7.2782157e-07 5.6239529e-07 -7.7617811e-07 -410.46474 0 1554772 -410.46474 -410.46474 -5.4820354e-10 -7.9919692e-09 -1.7336626e-09 8.0810212e-09 -410.46474 0 Loop time of 0.613892 on 1 procs for 687 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 = -410.463742585 -410.464743807 -410.464743807 Force two-norm initial, final = 0.54799 1.09474e-11 Force max component initial, final = 0.366654 6.91135e-12 Final line search alpha, max atom move = 1 6.91135e-12 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50414 | 0.50414 | 0.50414 | 0.0 | 82.12 Neigh | 0.029626 | 0.029626 | 0.029626 | 0.0 | 4.83 Comm | 0.019704 | 0.019704 | 0.019704 | 0.0 | 3.21 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 0.11 Other | | 0.0596 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 1554772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554772 -410.48537 -410.48537 -90.317904 350.81062 -351.09292 -270.67141 -410.48537 0 1554800 -410.48582 -410.48582 -22.106575 -15.727811 -4.6838631 -45.90805 -410.48582 0 1554900 -410.48586 -410.48586 1.8205724 3.7265942 -0.44983976 2.1849629 -410.48586 0 1555000 -410.48586 -410.48586 -1.1079776 -1.8027385 0.19103449 -1.7122288 -410.48586 0 1555100 -410.48586 -410.48586 -0.096445671 -0.13365473 -0.064313153 -0.091369129 -410.48586 0 1555200 -410.48586 -410.48586 -0.0011172579 -0.011869109 0.00067023392 0.007847101 -410.48586 0 1555300 -410.48586 -410.48586 0.00011610122 0.002410892 2.8832042e-05 -0.0020914203 -410.48586 0 1555400 -410.48586 -410.48586 2.5104996e-05 2.6605478e-05 2.3573255e-05 2.5136255e-05 -410.48586 0 1555500 -410.48586 -410.48586 1.222787e-08 -7.0219729e-08 -2.8563047e-07 3.9253381e-07 -410.48586 0 1555588 -410.48586 -410.48586 8.0711336e-08 1.164719e-07 6.8221046e-08 5.7441062e-08 -410.48586 0 Loop time of 0.713953 on 1 procs for 816 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.485373563 -410.485857446 -410.485857446 Force two-norm initial, final = 0.489004 1.2575e-10 Force max component initial, final = 0.300202 9.95482e-11 Final line search alpha, max atom move = 1 9.95482e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59741 | 0.59741 | 0.59741 | 0.0 | 83.68 Neigh | 0.022985 | 0.022985 | 0.022985 | 0.0 | 3.22 Comm | 0.022377 | 0.022377 | 0.022377 | 0.0 | 3.13 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.0008297 | 0.0008297 | 0.0008297 | 0.0 | 0.12 Other | | 0.0702 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1555588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555588 -410.48852 -410.48852 -1.6828044 362.71851 -348.76057 -19.006354 -410.48852 0 1555600 -410.48864 -410.48864 15.70207 5.4785996 22.637205 18.990405 -410.48864 0 1555700 -410.48865 -410.48865 0.085570387 -1.59484 -0.40920661 2.2607577 -410.48865 0 1555800 -410.48866 -410.48866 3.9591066 4.3754681 5.5973888 1.9044627 -410.48866 0 1555900 -410.48866 -410.48866 -0.0012597001 0.096701886 -0.18163693 0.081155946 -410.48866 0 1556000 -410.48866 -410.48866 -0.014468701 -0.026969233 -0.012480891 -0.0039559798 -410.48866 0 1556100 -410.48866 -410.48866 -0.0046817163 -0.0064336084 -0.012611297 0.0049997561 -410.48866 0 1556200 -410.48866 -410.48866 -0.0014281278 -0.0061785853 -0.00019953347 0.0020937354 -410.48866 0 1556300 -410.48866 -410.48866 3.7354793e-06 2.3438373e-05 -1.6862897e-05 4.6309615e-06 -410.48866 0 1556400 -410.48866 -410.48866 -2.8972243e-08 -1.5787849e-07 2.2863791e-09 6.8675381e-08 -410.48866 0 1556478 -410.48866 -410.48866 1.8999933e-09 3.4498908e-09 1.3727137e-09 8.7737542e-10 -410.48866 0 Loop time of 0.753276 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 = -410.488522681 -410.488656251 -410.488656251 Force two-norm initial, final = 0.43117 6.08776e-12 Force max component initial, final = 0.310118 2.94868e-12 Final line search alpha, max atom move = 1 2.94868e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64394 | 0.64394 | 0.64394 | 0.0 | 85.49 Neigh | 0.0097175 | 0.0097175 | 0.0097175 | 0.0 | 1.29 Comm | 0.023234 | 0.023234 | 0.023234 | 0.0 | 3.08 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.12 Other | | 0.07534 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 1556478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556478 -410.46714 -410.46714 106.54396 342.93477 -323.88917 300.58628 -410.46714 0 1556500 -410.46762 -410.46762 -43.010808 -54.499841 -25.132252 -49.40033 -410.46762 0 1556600 -410.46769 -410.46769 -3.3523063 0.47900361 -2.6970933 -7.8388291 -410.46769 0 1556700 -410.46769 -410.46769 -0.015162025 0.046487465 -0.018207943 -0.073765598 -410.46769 0 1556763 -410.46769 -410.46769 -0.0055898397 0.086424576 0.051959752 -0.15515385 -410.46769 0 Loop time of 0.251098 on 1 procs for 285 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 = -410.467141942 -410.467688889 -410.467688889 Force two-norm initial, final = 0.485254 0.000186726 Force max component initial, final = 0.293203 0.000132644 Final line search alpha, max atom move = 1 0.000132644 Iterations, force evaluations = 285 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21013 | 0.21013 | 0.21013 | 0.0 | 83.69 Neigh | 0.0077679 | 0.0077679 | 0.0077679 | 0.0 | 3.09 Comm | 0.0078864 | 0.0078864 | 0.0078864 | 0.0 | 3.14 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.03 Modify | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.11 Other | | 0.02496 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3596 ave 3596 max 3596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1556763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556763 -410.4194 -410.4194 217.60035 290.82624 -278.55904 640.53384 -410.4194 0 1556800 -410.42126 -410.42126 -7.2139098 1.1218957 8.3896471 -31.153272 -410.42126 0 1556900 -410.42144 -410.42144 0.17038314 -0.10923111 0.70855621 -0.088175681 -410.42144 0 1557000 -410.42144 -410.42144 0.51224923 1.0311708 -0.25825644 0.7638333 -410.42144 0 1557100 -410.42144 -410.42144 0.19401264 0.18290629 0.28506216 0.11406946 -410.42144 0 1557200 -410.42144 -410.42144 -0.3699917 -0.57477096 -0.30596317 -0.22924096 -410.42144 0 1557300 -410.42144 -410.42144 -5.1289927e-05 0.00010466495 -0.00012019049 -0.00013834424 -410.42144 0 1557400 -410.42144 -410.42144 -4.3053851e-06 5.3987072e-06 -1.7781419e-05 -5.3344369e-07 -410.42144 0 1557500 -410.42144 -410.42144 7.0445265e-07 6.2942313e-07 5.4495304e-07 9.3898178e-07 -410.42144 0 1557600 -410.42144 -410.42144 1.2165123e-08 1.1514015e-08 7.2035964e-09 1.7777756e-08 -410.42144 0 1557605 -410.42144 -410.42144 -2.9421191e-09 -3.7824044e-09 -2.1786007e-09 -2.8653522e-09 -410.42144 0 Loop time of 0.747291 on 1 procs for 842 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.419404294 -410.421440602 -410.421440602 Force two-norm initial, final = 0.669802 6.64941e-12 Force max component initial, final = 0.547692 3.23439e-12 Final line search alpha, max atom move = 1 3.23439e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62379 | 0.62379 | 0.62379 | 0.0 | 83.47 Neigh | 0.023127 | 0.023127 | 0.023127 | 0.0 | 3.09 Comm | 0.024011 | 0.024011 | 0.024011 | 0.0 | 3.21 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.11 Other | | 0.07537 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 1557605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557605 -410.34844 -410.34844 310.19086 211.56131 -218.89379 937.90506 -410.34844 0 1557700 -410.35263 -410.35263 -3.9079833 1.2552743 -9.7322544 -3.2469697 -410.35263 0 1557800 -410.35264 -410.35264 -0.51462783 -1.0451551 -0.54338178 0.044653387 -410.35264 0 1557900 -410.35264 -410.35264 -0.10228972 -0.33159314 -0.28596279 0.31068675 -410.35264 0 1558000 -410.35264 -410.35264 0.13946263 -0.23858256 0.2567971 0.40017336 -410.35264 0 1558100 -410.35264 -410.35264 0.005004285 0.0053062875 0.0038399792 0.0058665883 -410.35264 0 1558200 -410.35264 -410.35264 0.0010847381 0.00062531891 0.00026514848 0.0023637469 -410.35264 0 1558300 -410.35264 -410.35264 6.6724264e-05 0.00016991235 0.00015052446 -0.00012026402 -410.35264 0 1558376 -410.35264 -410.35264 2.2555935e-11 -6.7532674e-08 1.2156395e-07 -5.3963604e-08 -410.35264 0 Loop time of 0.683379 on 1 procs for 771 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.348435661 -410.35263989 -410.35263989 Force two-norm initial, final = 0.882111 3.51197e-10 Force max component initial, final = 0.802105 1.0401e-10 Final line search alpha, max atom move = 1 1.0401e-10 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57055 | 0.57055 | 0.57055 | 0.0 | 83.49 Neigh | 0.020962 | 0.020962 | 0.020962 | 0.0 | 3.07 Comm | 0.021758 | 0.021758 | 0.021758 | 0.0 | 3.18 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00082111 | 0.00082111 | 0.00082111 | 0.0 | 0.12 Other | | 0.06914 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 1558376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558376 -410.26048 -410.26048 368.06994 115.53178 -154.45592 1143.134 -410.26048 0 1558400 -410.26624 -410.26624 -113.8844 -73.246254 -305.8619 37.454955 -410.26624 0 1558500 -410.26667 -410.26667 2.0921319 3.5921395 -3.090564 5.7748202 -410.26667 0 1558600 -410.26667 -410.26667 0.043460192 -0.84367047 -1.7202215 2.6942725 -410.26667 0 1558700 -410.26667 -410.26667 0.43108465 -0.64591504 0.1626296 1.7765394 -410.26667 0 1558800 -410.26667 -410.26667 0.16654532 0.24705591 0.21539715 0.037182888 -410.26667 0 1558900 -410.26667 -410.26667 0.099875837 0.14292737 0.01875747 0.13794267 -410.26667 0 1559000 -410.26667 -410.26667 0.044339643 0.041500201 0.051797399 0.039721328 -410.26667 0 1559100 -410.26667 -410.26667 -0.0017633415 -0.0028729154 -0.0048691278 0.0024520187 -410.26667 0 1559200 -410.26667 -410.26667 -9.4802487e-06 -3.6713939e-05 0.00024763917 -0.00023936598 -410.26667 0 1559300 -410.26667 -410.26667 -1.9174153e-07 -1.4767038e-07 -2.2453317e-07 -2.0302103e-07 -410.26667 0 1559351 -410.26667 -410.26667 1.477649e-08 2.7062667e-09 9.2798917e-09 3.2343311e-08 -410.26667 0 Loop time of 0.872514 on 1 procs for 975 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.260483321 -410.266670783 -410.266670783 Force two-norm initial, final = 1.0434 3.23471e-11 Force max component initial, final = 0.977865 2.76606e-11 Final line search alpha, max atom move = 1 2.76606e-11 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71947 | 0.71947 | 0.71947 | 0.0 | 82.46 Neigh | 0.03714 | 0.03714 | 0.03714 | 0.0 | 4.26 Comm | 0.028206 | 0.028206 | 0.028206 | 0.0 | 3.23 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.02 Modify | 0.0010047 | 0.0010047 | 0.0010047 | 0.0 | 0.12 Other | | 0.08648 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 1559351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559351 -410.16228 -410.16228 396.45408 23.16044 -92.51043 1258.7122 -410.16228 0 1559400 -410.16952 -410.16952 5.5884366 31.870727 17.127959 -32.233376 -410.16952 0 1559500 -410.16974 -410.16974 1.0229458 -0.72648894 0.82227269 2.9730536 -410.16974 0 1559600 -410.16974 -410.16974 0.56369265 0.59882498 -0.23528514 1.3275381 -410.16974 0 1559700 -410.16974 -410.16974 0.40102672 -0.0080511562 1.0736639 0.13746742 -410.16974 0 1559800 -410.16974 -410.16974 -0.12076718 -0.21594094 -0.031467456 -0.11489316 -410.16974 0 1559900 -410.16974 -410.16974 -0.019288391 -0.046540948 -0.018180866 0.0068566404 -410.16974 0 1560000 -410.16974 -410.16974 -0.0015471715 -0.0034310805 -0.0088488076 0.0076383735 -410.16974 0 1560100 -410.16974 -410.16974 -5.9048189e-05 7.631603e-06 -0.00014099226 -4.3783913e-05 -410.16974 0 1560200 -410.16974 -410.16974 6.571104e-08 3.867938e-08 6.6724465e-08 9.1729275e-08 -410.16974 0 1560221 -410.16974 -410.16974 2.0763552e-08 3.4239922e-08 1.8501435e-09 2.6200591e-08 -410.16974 0 Loop time of 0.751457 on 1 procs for 870 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 = -410.162276551 -410.169743015 -410.169743015 Force two-norm initial, final = 1.14037 3.90059e-11 Force max component initial, final = 1.07705 2.9313e-11 Final line search alpha, max atom move = 1 2.9313e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61678 | 0.61678 | 0.61678 | 0.0 | 82.08 Neigh | 0.036409 | 0.036409 | 0.036409 | 0.0 | 4.85 Comm | 0.024474 | 0.024474 | 0.024474 | 0.0 | 3.26 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.03 Modify | 0.00081348 | 0.00081348 | 0.00081348 | 0.0 | 0.11 Other | | 0.07278 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 81 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1560221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560221 -410.06013 -410.06013 414.38043 -41.586657 -37.413595 1322.1415 -410.06013 0 1560300 -410.06815 -410.06815 -6.8361771 10.195239 26.783509 -57.487279 -410.06815 0 1560400 -410.0682 -410.0682 -0.45040475 -0.41338489 -0.49761862 -0.44021075 -410.0682 0 1560500 -410.0682 -410.0682 -0.1347623 -0.098586178 -0.072647454 -0.23305328 -410.0682 0 1560600 -410.0682 -410.0682 0.0010823291 -0.020406157 0.014990366 0.0086627775 -410.0682 0 1560700 -410.0682 -410.0682 7.9882792e-06 6.1421699e-06 -4.6911814e-05 6.4734482e-05 -410.0682 0 1560800 -410.0682 -410.0682 1.0864798e-06 1.6200221e-05 5.0348953e-06 -1.7975677e-05 -410.0682 0 1560900 -410.0682 -410.0682 3.0502169e-08 -2.2431904e-08 8.4887324e-08 2.9051086e-08 -410.0682 0 1560911 -410.0682 -410.0682 -3.6807253e-08 -1.6475719e-08 -5.6292397e-08 -3.7653644e-08 -410.0682 0 Loop time of 0.650269 on 1 procs for 690 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.060131422 -410.0682008 -410.0682008 Force two-norm initial, final = 1.19624 7.87735e-11 Force max component initial, final = 1.13168 4.81987e-11 Final line search alpha, max atom move = 1 4.81987e-11 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52219 | 0.52219 | 0.52219 | 0.0 | 80.30 Neigh | 0.042027 | 0.042027 | 0.042027 | 0.0 | 6.46 Comm | 0.021627 | 0.021627 | 0.021627 | 0.0 | 3.33 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00078058 | 0.00078058 | 0.00078058 | 0.0 | 0.12 Other | | 0.06352 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 81 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1560911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560911 -409.96014 -409.96014 426.37956 -73.80082 4.335128 1348.6044 -409.96014 0 1561000 -409.96819 -409.96819 -33.142757 10.907305 -69.836291 -40.499287 -409.96819 0 1561100 -409.9682 -409.9682 0.29059127 -0.79886619 -2.0745642 3.7452043 -409.9682 0 1561200 -409.9682 -409.9682 -0.22876703 -0.53668207 0.43435397 -0.58397299 -409.9682 0 1561300 -409.9682 -409.9682 0.40078539 0.71053019 -0.61286853 1.1046945 -409.9682 0 1561400 -409.9682 -409.9682 0.0023465572 0.0036784982 0.0013697439 0.0019914293 -409.9682 0 1561488 -409.9682 -409.9682 9.9466687e-06 1.4420614e-05 2.7078561e-05 -1.1659169e-05 -409.9682 0 Loop time of 0.524605 on 1 procs for 577 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.960137564 -409.968197622 -409.968197622 Force two-norm initial, final = 1.21847 2.85759e-08 Force max component initial, final = 1.15471 2.31928e-08 Final line search alpha, max atom move = 1 2.31928e-08 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42583 | 0.42583 | 0.42583 | 0.0 | 81.17 Neigh | 0.029632 | 0.029632 | 0.029632 | 0.0 | 5.65 Comm | 0.017324 | 0.017324 | 0.017324 | 0.0 | 3.30 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.02 Modify | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 0.11 Other | | 0.05115 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1561488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561488 -409.86737 -409.86737 417.24074 -93.045346 25.445505 1319.3221 -409.86737 0 1561500 -409.87354 -409.87354 -36.016597 -52.235011 -57.103687 1.2889075 -409.87354 0 1561600 -409.87473 -409.87473 -8.4126233 -24.378796 0.31081503 -1.1698886 -409.87473 0 1561700 -409.87475 -409.87475 2.45319 4.0056642 4.1241134 -0.77020767 -409.87475 0 1561800 -409.87475 -409.87475 0.7591174 1.1430104 0.20596023 0.92838153 -409.87475 0 1561900 -409.87475 -409.87475 0.0039458492 0.0039896191 0.0026190567 0.0052288718 -409.87475 0 1562000 -409.87475 -409.87475 -4.0411976e-05 -2.4403112e-05 -3.807727e-05 -5.8755546e-05 -409.87475 0 1562100 -409.87475 -409.87475 3.199872e-07 2.368147e-07 2.4633427e-07 4.7681264e-07 -409.87475 0 1562162 -409.87475 -409.87475 -8.2385233e-09 -8.4072102e-09 -1.6280391e-08 -2.7968367e-11 -409.87475 0 Loop time of 0.61682 on 1 procs for 674 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 = -409.867368265 -409.874747086 -409.874747086 Force two-norm initial, final = 1.19014 1.66534e-11 Force max component initial, final = 1.13004 1.39491e-11 Final line search alpha, max atom move = 1 1.39491e-11 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50648 | 0.50648 | 0.50648 | 0.0 | 82.11 Neigh | 0.028529 | 0.028529 | 0.028529 | 0.0 | 4.63 Comm | 0.019797 | 0.019797 | 0.019797 | 0.0 | 3.21 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.12 Other | | 0.06115 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 1562162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562162 -409.78471 -409.78471 376.10642 -118.04851 26.515103 1219.8527 -409.78471 0 1562200 -409.79063 -409.79063 25.711694 22.339391 40.133249 14.662442 -409.79063 0 1562300 -409.79082 -409.79082 0.34110774 0.023217226 0.12544639 0.87465959 -409.79082 0 1562400 -409.79082 -409.79082 0.68381507 0.53364442 2.1593409 -0.64154007 -409.79082 0 1562500 -409.79082 -409.79082 1.4545439 0.678957 1.7057716 1.978903 -409.79082 0 1562600 -409.79082 -409.79082 -0.02551686 -0.018493948 0.054572149 -0.11262878 -409.79082 0 1562700 -409.79082 -409.79082 -0.00011220273 -0.00058237254 0.00045350211 -0.00020773776 -409.79082 0 1562800 -409.79082 -409.79082 -5.0292544e-06 -1.0516834e-05 -3.5081269e-08 -4.5358481e-06 -409.79082 0 1562900 -409.79082 -409.79082 8.1805918e-09 1.6466463e-07 1.9949953e-07 -3.3962238e-07 -409.79082 0 1562997 -409.79082 -409.79082 -1.201357e-09 3.4861551e-10 -2.2348864e-09 -1.7178001e-09 -409.79082 0 Loop time of 0.724605 on 1 procs for 835 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.7847053 -409.790824869 -409.790824869 Force two-norm initial, final = 1.1007 4.22273e-12 Force max component initial, final = 1.04522 1.91549e-12 Final line search alpha, max atom move = 1 1.91549e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59927 | 0.59927 | 0.59927 | 0.0 | 82.70 Neigh | 0.028208 | 0.028208 | 0.028208 | 0.0 | 3.89 Comm | 0.023954 | 0.023954 | 0.023954 | 0.0 | 3.31 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00084901 | 0.00084901 | 0.00084901 | 0.0 | 0.12 Other | | 0.07217 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 1562997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562997 -409.71292 -409.71292 313.69594 -143.41235 18.062865 1066.4373 -409.71292 0 1563000 -409.71403 -409.71403 705.03706 526.90437 69.661184 1518.5456 -409.71403 0 1563100 -409.71753 -409.71753 35.904332 63.546138 0.060762435 44.106097 -409.71753 0 1563200 -409.71755 -409.71755 -0.87082408 1.9135944 -0.24769089 -4.2783757 -409.71755 0 1563300 -409.71755 -409.71755 -0.10479875 -0.048164285 -0.22632754 -0.039904431 -409.71755 0 1563400 -409.71755 -409.71755 0.24891289 0.19156921 0.1814856 0.37368386 -409.71755 0 1563500 -409.71755 -409.71755 -0.00089173326 0.0080362297 -0.012830348 0.0021189184 -409.71755 0 1563600 -409.71755 -409.71755 -3.774894e-05 0.00065683813 -0.00029996951 -0.00047011544 -409.71755 0 1563700 -409.71755 -409.71755 -7.6382696e-07 6.0887325e-07 -1.3594748e-06 -1.5408794e-06 -409.71755 0 1563781 -409.71755 -409.71755 -3.7189441e-08 -5.2924475e-08 -1.5196471e-08 -4.3447376e-08 -409.71755 0 Loop time of 0.716356 on 1 procs for 784 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.712923225 -409.717549166 -409.717549166 Force two-norm initial, final = 0.965426 6.20899e-11 Force max component initial, final = 0.914065 4.53826e-11 Final line search alpha, max atom move = 1 4.53826e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58771 | 0.58771 | 0.58771 | 0.0 | 82.04 Neigh | 0.032034 | 0.032034 | 0.032034 | 0.0 | 4.47 Comm | 0.023495 | 0.023495 | 0.023495 | 0.0 | 3.28 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00086355 | 0.00086355 | 0.00086355 | 0.0 | 0.12 Other | | 0.07209 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1563781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563781 -409.65187 -409.65187 254.10168 -141.52057 11.058204 892.7674 -409.65187 0 1563800 -409.65478 -409.65478 124.6741 -33.255485 224.52181 182.75598 -409.65478 0 1563900 -409.65511 -409.65511 -9.6753531 -7.2199548 -12.920319 -8.8857854 -409.65511 0 1564000 -409.65512 -409.65512 0.068549192 -0.028931442 0.2154917 0.019087316 -409.65512 0 1564100 -409.65512 -409.65512 -0.19719379 -0.14665136 -0.65908326 0.21415325 -409.65512 0 1564200 -409.65512 -409.65512 0.0038389964 0.0027192417 0.0047920395 0.004005708 -409.65512 0 1564270 -409.65512 -409.65512 2.7956874e-07 6.4492134e-06 -7.3607924e-06 1.7502852e-06 -409.65512 0 Loop time of 0.430772 on 1 procs for 489 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 = -409.651867525 -409.655118901 -409.655118901 Force two-norm initial, final = 0.81086 1.1497e-08 Force max component initial, final = 0.765424 6.31213e-09 Final line search alpha, max atom move = 1 6.31213e-09 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34828 | 0.34828 | 0.34828 | 0.0 | 80.85 Neigh | 0.026115 | 0.026115 | 0.026115 | 0.0 | 6.06 Comm | 0.01431 | 0.01431 | 0.01431 | 0.0 | 3.32 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.10 Other | | 0.04152 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 62 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 : 1564270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564270 -409.60149 -409.60149 210.44226 -98.819237 10.513709 719.6323 -409.60149 0 1564300 -409.60352 -409.60352 -16.921662 -37.457812 -14.820881 1.5137076 -409.60352 0 1564400 -409.60363 -409.60363 3.5355526 6.0435534 5.9761753 -1.4130708 -409.60363 0 1564500 -409.60363 -409.60363 2.3837272 7.5328777 0.53536981 -0.91706582 -409.60363 0 1564600 -409.60363 -409.60363 0.53387307 0.71362209 -0.37124499 1.2592421 -409.60363 0 1564700 -409.60363 -409.60363 -0.1565753 -0.088569716 -0.29227012 -0.088886059 -409.60363 0 1564800 -409.60363 -409.60363 -0.013249415 -0.067982101 0.020809385 0.007424471 -409.60363 0 1564900 -409.60363 -409.60363 -0.032740036 -0.0034763259 -0.051729927 -0.043013854 -409.60363 0 1565000 -409.60363 -409.60363 -2.0978702e-05 0.00023259859 0.00017164295 -0.00046717764 -409.60363 0 1565100 -409.60363 -409.60363 -2.3325273e-08 -2.4403697e-07 4.1085576e-07 -2.3679461e-07 -409.60363 0 1565177 -409.60363 -409.60363 -9.3175017e-09 -8.556594e-09 -8.6715103e-09 -1.0724401e-08 -409.60363 0 Loop time of 0.789915 on 1 procs for 907 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 = -409.601493573 -409.603633488 -409.603633488 Force two-norm initial, final = 0.652205 1.60727e-11 Force max component initial, final = 0.617128 9.19621e-12 Final line search alpha, max atom move = 1 9.19621e-12 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6579 | 0.6579 | 0.6579 | 0.0 | 83.29 Neigh | 0.025196 | 0.025196 | 0.025196 | 0.0 | 3.19 Comm | 0.02562 | 0.02562 | 0.02562 | 0.0 | 3.24 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.02 Modify | 0.00092459 | 0.00092459 | 0.00092459 | 0.0 | 0.12 Other | | 0.08009 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 59 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1565177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565177 -409.5622 -409.5622 173.81364 -38.800048 12.465289 547.77569 -409.5622 0 1565200 -409.56337 -409.56337 -39.221952 -25.209054 -63.286953 -29.169848 -409.56337 0 1565300 -409.56347 -409.56347 -9.5153392 -29.028783 4.1481695 -3.6654042 -409.56347 0 1565400 -409.56347 -409.56347 4.9529259e-05 0.046970479 0.0006638681 -0.047485759 -409.56347 0 1565500 -409.56347 -409.56347 -0.040977209 -0.057640933 -0.025322459 -0.039968236 -409.56347 0 1565600 -409.56347 -409.56347 2.2590707e-05 5.1617371e-05 4.6620218e-05 -3.0465467e-05 -409.56347 0 1565700 -409.56347 -409.56347 -2.2778714e-07 -1.608984e-07 -2.2733726e-07 -2.9512575e-07 -409.56347 0 1565745 -409.56347 -409.56347 2.7084773e-08 5.7897629e-08 2.5214539e-08 -1.8578482e-09 -409.56347 0 Loop time of 0.492251 on 1 procs for 568 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.562203065 -409.563473082 -409.563473082 Force two-norm initial, final = 0.493963 5.66263e-11 Force max component initial, final = 0.469843 4.96706e-11 Final line search alpha, max atom move = 1 4.96706e-11 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40497 | 0.40497 | 0.40497 | 0.0 | 82.27 Neigh | 0.021338 | 0.021338 | 0.021338 | 0.0 | 4.33 Comm | 0.016025 | 0.016025 | 0.016025 | 0.0 | 3.26 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.10 Other | | 0.0493 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1565745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565745 -409.53474 -409.53474 128.17992 2.0374938 10.325941 372.17633 -409.53474 0 1565800 -409.53534 -409.53534 8.0482152 4.3663672 10.738612 9.0396659 -409.53534 0 1565900 -409.53535 -409.53535 -2.196765 -1.7656843 -5.8245538 0.99994312 -409.53535 0 1566000 -409.53535 -409.53535 -3.2873044 -0.49777933 -6.2815311 -3.0826028 -409.53535 0 1566100 -409.53535 -409.53535 0.031084007 -0.017474806 -0.15718842 0.26791524 -409.53535 0 1566200 -409.53535 -409.53535 0.047316885 0.033858297 0.051290244 0.056802115 -409.53535 0 1566300 -409.53535 -409.53535 0.0023881099 0.018613334 0.008097994 -0.019546998 -409.53535 0 1566314 -409.53535 -409.53535 -0.010643979 -0.025917195 -0.041117105 0.035102363 -409.53535 0 Loop time of 0.511091 on 1 procs for 569 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 = -409.534744113 -409.535352681 -409.535352681 Force two-norm initial, final = 0.335424 5.30661e-05 Force max component initial, final = 0.319279 3.52774e-05 Final line search alpha, max atom move = 1 3.52774e-05 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42633 | 0.42633 | 0.42633 | 0.0 | 83.42 Neigh | 0.014567 | 0.014567 | 0.014567 | 0.0 | 2.85 Comm | 0.016455 | 0.016455 | 0.016455 | 0.0 | 3.22 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.03 Modify | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.11 Other | | 0.05305 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1566314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566314 -409.52011 -409.52011 69.942755 14.347566 1.8959417 193.58476 -409.52011 0 1566400 -409.52029 -409.52029 0.45059644 2.3396961 0.68658308 -1.6744899 -409.52029 0 1566500 -409.52029 -409.52029 -1.1136936 -1.3023338 -1.2582377 -0.78050923 -409.52029 0 1566600 -409.52029 -409.52029 -0.07447258 -0.37541184 -0.16143218 0.31342628 -409.52029 0 1566700 -409.52029 -409.52029 -0.011811691 -0.014270361 -0.016157691 -0.0050070229 -409.52029 0 1566800 -409.52029 -409.52029 -0.014632062 -0.083479649 0.093858367 -0.054274905 -409.52029 0 1566841 -409.52029 -409.52029 0.0051694796 -0.01620933 0.015368671 0.016349098 -409.52029 0 Loop time of 0.458755 on 1 procs for 527 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 = -409.520114525 -409.520291103 -409.520291103 Force two-norm initial, final = 0.175401 2.81552e-05 Force max component initial, final = 0.166091 1.40271e-05 Final line search alpha, max atom move = 1 1.40271e-05 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38299 | 0.38299 | 0.38299 | 0.0 | 83.49 Neigh | 0.01379 | 0.01379 | 0.01379 | 0.0 | 3.01 Comm | 0.014567 | 0.014567 | 0.014567 | 0.0 | 3.18 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.13 Other | | 0.04672 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1566841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566841 -409.5191 -409.5191 6.5115081 13.832459 -11.229037 16.931102 -409.5191 0 1566900 -409.51911 -409.51911 -1.1907732 0.64486614 -3.7328992 -0.48428647 -409.51911 0 1567000 -409.51911 -409.51911 -0.77730641 -1.2227393 -0.15665038 -0.95252956 -409.51911 0 1567100 -409.51911 -409.51911 -0.10127419 0.19164749 -0.33470854 -0.16076151 -409.51911 0 1567200 -409.51911 -409.51911 0.0031396584 0.024959141 -0.022554747 0.0070145811 -409.51911 0 1567285 -409.51911 -409.51911 -0.0030170603 -0.0029169186 -0.0072926453 0.0011583831 -409.51911 0 Loop time of 0.375349 on 1 procs for 444 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.519103421 -409.519114161 -409.519114161 Force two-norm initial, final = 0.0252486 8.71383e-06 Force max component initial, final = 0.0145274 6.25742e-06 Final line search alpha, max atom move = 1 6.25742e-06 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32186 | 0.32186 | 0.32186 | 0.0 | 85.75 Neigh | 0.0017338 | 0.0017338 | 0.0017338 | 0.0 | 0.46 Comm | 0.011815 | 0.011815 | 0.011815 | 0.0 | 3.15 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.11 Other | | 0.03942 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1567285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567285 -409.53165 -409.53165 -56.798568 9.9158481 -24.507329 -155.80422 -409.53165 0 1567300 -409.53176 -409.53176 -4.3882015 -39.185833 22.383619 3.6376099 -409.53176 0 1567400 -409.53177 -409.53177 -0.71707749 -3.772526 -3.0677723 4.6890658 -409.53177 0 1567500 -409.53177 -409.53177 1.9725923 1.6034854 2.6235251 1.6907665 -409.53177 0 1567600 -409.53178 -409.53178 -0.36002679 -0.78895041 -0.74222712 0.45109716 -409.53178 0 1567700 -409.53178 -409.53178 -0.041223444 -0.083908035 -0.057913708 0.018151412 -409.53178 0 1567800 -409.53178 -409.53178 0.00032049457 0.00029959395 0.00057431754 8.7572203e-05 -409.53178 0 1567900 -409.53178 -409.53178 -0.00022666479 -0.00014461654 -0.00018327913 -0.00035209869 -409.53178 0 1568000 -409.53178 -409.53178 -6.172716e-07 -2.2370391e-06 1.4967491e-06 -1.1115248e-06 -409.53178 0 1568100 -409.53178 -409.53178 8.0860741e-09 1.2231259e-08 3.8166158e-09 8.2103476e-09 -409.53178 0 Loop time of 0.714852 on 1 procs for 815 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.531653809 -409.53177524 -409.53177524 Force two-norm initial, final = 0.142904 1.35854e-11 Force max component initial, final = 0.133686 1.04941e-11 Final line search alpha, max atom move = 1 1.04941e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60793 | 0.60793 | 0.60793 | 0.0 | 85.04 Neigh | 0.0079989 | 0.0079989 | 0.0079989 | 0.0 | 1.12 Comm | 0.022249 | 0.022249 | 0.022249 | 0.0 | 3.11 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.00083685 | 0.00083685 | 0.00083685 | 0.0 | 0.12 Other | | 0.07567 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 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 : 1568100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568100 -409.55685 -409.55685 -116.24444 10.686676 -33.230961 -326.18904 -409.55685 0 1568200 -409.55735 -409.55735 0.9352032 2.1797613 1.2481214 -0.62227305 -409.55735 0 1568300 -409.55735 -409.55735 0.57391147 -1.023469 1.9682289 0.77697448 -409.55735 0 1568400 -409.55735 -409.55735 0.15520849 0.38970464 0.23366841 -0.15774757 -409.55735 0 1568500 -409.55735 -409.55735 0.018720894 0.008205642 0.22760418 -0.17964714 -409.55735 0 1568600 -409.55735 -409.55735 0.00036469424 0.0034686712 2.6412071e-05 -0.0024010005 -409.55735 0 1568700 -409.55735 -409.55735 3.8211574e-05 0.00014606916 -7.2044205e-05 4.0609765e-05 -409.55735 0 1568800 -409.55735 -409.55735 6.7329474e-07 -9.3922891e-07 3.4377433e-06 -4.7863015e-07 -409.55735 0 1568900 -409.55735 -409.55735 -8.9887579e-08 -9.686981e-08 -1.8771325e-07 1.4920322e-08 -409.55735 0 1568929 -409.55735 -409.55735 1.5454292e-08 1.4649287e-08 6.4070062e-09 2.5306584e-08 -409.55735 0 Loop time of 0.710811 on 1 procs for 829 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.556850058 -409.557346611 -409.557346611 Force two-norm initial, final = 0.295554 3.23837e-11 Force max component initial, final = 0.279867 2.17128e-11 Final line search alpha, max atom move = 1 2.17128e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58502 | 0.58502 | 0.58502 | 0.0 | 82.30 Neigh | 0.030413 | 0.030413 | 0.030413 | 0.0 | 4.28 Comm | 0.023196 | 0.023196 | 0.023196 | 0.0 | 3.26 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 0.11 Other | | 0.07124 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1568929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568929 -409.59368 -409.59368 -165.04521 35.923 -35.123738 -495.93488 -409.59368 0 1569000 -409.59478 -409.59478 -7.5648062 -27.425065 5.9704338 -1.2397874 -409.59478 0 1569100 -409.59479 -409.59479 0.58653547 0.99281227 -0.9786585 1.7454526 -409.59479 0 1569200 -409.59479 -409.59479 0.12902753 0.23889197 -0.21000915 0.35819978 -409.59479 0 1569300 -409.59479 -409.59479 0.19738645 -0.34999227 0.17306102 0.76909059 -409.59479 0 1569400 -409.59479 -409.59479 0.001588132 -0.02455156 0.056655051 -0.027339095 -409.59479 0 1569479 -409.59479 -409.59479 -0.00019629235 -8.7068957e-05 -0.00018147113 -0.00032033697 -409.59479 0 Loop time of 0.479235 on 1 procs for 550 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 = -409.593679161 -409.594794583 -409.594794583 Force two-norm initial, final = 0.447816 6.57389e-07 Force max component initial, final = 0.425459 2.74821e-07 Final line search alpha, max atom move = 1 2.74821e-07 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3973 | 0.3973 | 0.3973 | 0.0 | 82.90 Neigh | 0.016554 | 0.016554 | 0.016554 | 0.0 | 3.45 Comm | 0.015795 | 0.015795 | 0.015795 | 0.0 | 3.30 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.11 Other | | 0.04893 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 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 : 1569479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569479 -409.64172 -409.64172 -206.23592 81.952923 -31.501778 -669.1589 -409.64172 0 1569500 -409.64353 -409.64353 -32.039476 -37.651347 9.3278928 -67.794974 -409.64353 0 1569600 -409.6437 -409.6437 0.86395058 2.4252324 -1.5539522 1.7205716 -409.6437 0 1569700 -409.6437 -409.6437 1.0307107 1.9094895 -0.606464 1.7891066 -409.6437 0 1569800 -409.6437 -409.6437 0.35999636 -0.11167534 0.67876296 0.51290147 -409.6437 0 1569900 -409.6437 -409.6437 0.024065524 -0.035418309 0.11933229 -0.011717411 -409.6437 0 1570000 -409.6437 -409.6437 -0.0058010238 -0.0072166172 -0.0064557574 -0.0037306967 -409.6437 0 1570100 -409.6437 -409.6437 0.0014861468 0.0014627332 0.0032061647 -0.00021045732 -409.6437 0 1570200 -409.6437 -409.6437 2.355429e-07 1.7997235e-07 1.1389478e-07 4.1276157e-07 -409.6437 0 1570300 -409.6437 -409.6437 3.175375e-08 -1.2834155e-09 8.1013435e-09 8.8443323e-08 -409.6437 0 1570354 -409.6437 -409.6437 3.5650058e-09 4.1449069e-09 1.200776e-08 -5.4576493e-09 -409.6437 0 Loop time of 0.758501 on 1 procs for 875 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.641718068 -409.643700195 -409.643700195 Force two-norm initial, final = 0.604344 1.23392e-11 Force max component initial, final = 0.573974 1.02979e-11 Final line search alpha, max atom move = 1 1.02979e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63319 | 0.63319 | 0.63319 | 0.0 | 83.48 Neigh | 0.020901 | 0.020901 | 0.020901 | 0.0 | 2.76 Comm | 0.024674 | 0.024674 | 0.024674 | 0.0 | 3.25 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.03 Modify | 0.00083637 | 0.00083637 | 0.00083637 | 0.0 | 0.11 Other | | 0.0787 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 1570354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570354 -409.70118 -409.70118 -251.35042 118.38184 -27.562122 -844.87096 -409.70118 0 1570400 -409.70416 -409.70416 69.726587 63.597825 90.643821 54.938113 -409.70416 0 1570500 -409.7043 -409.7043 1.9760111 2.1986554 0.43994087 3.289437 -409.7043 0 1570600 -409.7043 -409.7043 1.1143548 2.2703496 0.95031831 0.12239649 -409.7043 0 1570700 -409.7043 -409.7043 1.1147149 2.9843847 0.21797979 0.1417802 -409.7043 0 1570800 -409.7043 -409.7043 0.36319978 0.54867511 0.46905247 0.071871747 -409.7043 0 1570900 -409.7043 -409.7043 0.16516205 0.094663206 0.24448278 0.15634018 -409.7043 0 1571000 -409.7043 -409.7043 0.1921093 0.056444044 0.20882895 0.3110549 -409.7043 0 1571100 -409.7043 -409.7043 0.0050818634 0.081221132 -0.060403521 -0.0055720203 -409.7043 0 1571200 -409.7043 -409.7043 0.00020961394 0.00016051205 0.00027325322 0.00019507655 -409.7043 0 1571300 -409.7043 -409.7043 9.2206492e-07 -9.7511861e-06 6.8545853e-06 5.6627956e-06 -409.7043 0 1571400 -409.7043 -409.7043 5.645402e-08 -5.1613301e-09 -1.9448345e-11 1.7454284e-07 -409.7043 0 1571425 -409.7043 -409.7043 -3.1473777e-08 -3.1023679e-08 -2.0116638e-08 -4.3281013e-08 -409.7043 0 Loop time of 0.942198 on 1 procs for 1071 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.70117917 -409.704300012 -409.704300012 Force two-norm initial, final = 0.762591 4.89609e-11 Force max component initial, final = 0.724541 3.71205e-11 Final line search alpha, max atom move = 1 3.71205e-11 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77298 | 0.77298 | 0.77298 | 0.0 | 82.04 Neigh | 0.040797 | 0.040797 | 0.040797 | 0.0 | 4.33 Comm | 0.030993 | 0.030993 | 0.030993 | 0.0 | 3.29 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.03 Modify | 0.0010886 | 0.0010886 | 0.0010886 | 0.0 | 0.12 Other | | 0.09607 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 92 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1571425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571425 -409.77267 -409.77267 -306.39778 120.63424 -28.94256 -1010.885 -409.77267 0 1571500 -409.77707 -409.77707 -39.511395 1.7927253 -41.316895 -79.010016 -409.77707 0 1571600 -409.77716 -409.77716 6.3997317 10.96055 -0.16963674 8.4082819 -409.77716 0 1571700 -409.77716 -409.77716 -0.76386692 -0.1759399 -0.90770828 -1.2079526 -409.77716 0 1571800 -409.77716 -409.77716 -0.0059032701 0.020256978 0.0085085342 -0.046475323 -409.77716 0 1571900 -409.77716 -409.77716 0.0049374041 0.0098748038 0.0049507855 -1.3377056e-05 -409.77716 0 1572000 -409.77716 -409.77716 -0.00046126386 0.00010145189 -0.0013503258 -0.00013491766 -409.77716 0 1572100 -409.77716 -409.77716 2.9752168e-05 5.3350082e-05 1.048081e-05 2.5425611e-05 -409.77716 0 1572200 -409.77716 -409.77716 1.938499e-07 2.137237e-07 2.328637e-07 1.3496229e-07 -409.77716 0 1572271 -409.77716 -409.77716 -5.015008e-08 -6.0203966e-08 -2.8801787e-08 -6.1444487e-08 -409.77716 0 Loop time of 0.741306 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 = -409.772671486 -409.777164508 -409.777164508 Force two-norm initial, final = 0.909476 7.83992e-11 Force max component initial, final = 0.866689 5.26865e-11 Final line search alpha, max atom move = 1 5.26865e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59542 | 0.59542 | 0.59542 | 0.0 | 80.32 Neigh | 0.045882 | 0.045882 | 0.045882 | 0.0 | 6.19 Comm | 0.024825 | 0.024825 | 0.024825 | 0.0 | 3.35 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00086427 | 0.00086427 | 0.00086427 | 0.0 | 0.12 Other | | 0.07415 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 106 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1572271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572271 -409.85664 -409.85664 -362.17301 95.739468 -33.775009 -1148.4835 -409.85664 0 1572300 -409.86224 -409.86224 205.03432 171.60383 221.51789 221.98123 -409.86224 0 1572400 -409.86257 -409.86257 7.2667638 2.1838384 10.993156 8.6232975 -409.86257 0 1572500 -409.86257 -409.86257 -1.8091491 -2.7569314 -0.81561595 -1.8548998 -409.86257 0 1572600 -409.86257 -409.86257 0.013423744 0.61601924 -1.0716064 0.49585837 -409.86257 0 1572700 -409.86257 -409.86257 0.0056927742 -0.032594548 -0.02780979 0.077482661 -409.86257 0 1572800 -409.86257 -409.86257 -0.00065082386 -0.006998587 0.0073448529 -0.0022987375 -409.86257 0 1572900 -409.86257 -409.86257 -4.682048e-07 -3.8031081e-06 9.8316492e-07 1.4153288e-06 -409.86257 0 1573000 -409.86257 -409.86257 2.5360969e-07 -5.3330035e-07 9.4738053e-07 3.4674888e-07 -409.86257 0 1573052 -409.86257 -409.86257 2.9868493e-09 3.2897843e-09 -3.0329811e-09 8.7037447e-09 -409.86257 0 Loop time of 0.674257 on 1 procs for 781 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 = -409.856644699 -409.86257187 -409.86257187 Force two-norm initial, final = 1.0306 1.36145e-11 Force max component initial, final = 0.984355 7.46097e-12 Final line search alpha, max atom move = 1 7.46097e-12 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55205 | 0.55205 | 0.55205 | 0.0 | 81.87 Neigh | 0.03055 | 0.03055 | 0.03055 | 0.0 | 4.53 Comm | 0.022489 | 0.022489 | 0.022489 | 0.0 | 3.34 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.03 Modify | 0.00079417 | 0.00079417 | 0.00079417 | 0.0 | 0.12 Other | | 0.0682 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1573052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573052 -409.95259 -409.95259 -402.64526 66.678681 -33.41715 -1241.1973 -409.95259 0 1573100 -409.95946 -409.95946 14.08625 13.943308 18.907222 9.4082195 -409.95946 0 1573200 -409.95974 -409.95974 -3.014307 -2.0475595 0.30746702 -7.3028285 -409.95974 0 1573300 -409.95974 -409.95974 -1.0035469 -1.3257622 -1.4066785 -0.27820002 -409.95974 0 1573400 -409.95974 -409.95974 -1.2712555 -1.6919546 -0.80406089 -1.317751 -409.95974 0 1573500 -409.95974 -409.95974 -0.59107685 -0.35670668 -1.9353879 0.51886406 -409.95974 0 1573600 -409.95974 -409.95974 -0.17335932 -0.08872125 -0.183082 -0.2482747 -409.95974 0 1573700 -409.95974 -409.95974 -0.086944937 -0.018994584 -0.14653535 -0.095304873 -409.95974 0 1573708 -409.95974 -409.95974 -0.017930913 -0.010260789 -0.028463468 -0.015068481 -409.95974 0 Loop time of 0.590018 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 = -409.952590593 -409.959741414 -409.959741414 Force two-norm initial, final = 1.1136 3.26376e-05 Force max component initial, final = 1.06344 2.43784e-05 Final line search alpha, max atom move = 1 2.43784e-05 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47331 | 0.47331 | 0.47331 | 0.0 | 80.22 Neigh | 0.036964 | 0.036964 | 0.036964 | 0.0 | 6.26 Comm | 0.019722 | 0.019722 | 0.019722 | 0.0 | 3.34 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.11 Other | | 0.05922 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1573708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573708 -410.05823 -410.05823 -416.68372 44.377815 -16.765086 -1277.6639 -410.05823 0 1573800 -410.06608 -410.06608 -3.1230251 -2.3546566 -3.2803901 -3.7340285 -410.06608 0 1573900 -410.06611 -410.06611 -1.9091727 -2.1874765 -1.8787299 -1.6613116 -410.06611 0 1574000 -410.06611 -410.06611 -0.34080842 -0.28487918 -0.83680642 0.099260332 -410.06611 0 1574100 -410.06611 -410.06611 -0.0091512699 0.041354867 -0.046585602 -0.022223075 -410.06611 0 1574200 -410.06611 -410.06611 -4.0841407e-06 -2.8410077e-05 1.7984555e-05 -1.8269003e-06 -410.06611 0 1574300 -410.06611 -410.06611 -3.0395132e-07 -7.4660261e-07 -7.3063416e-07 5.6538281e-07 -410.06611 0 1574400 -410.06611 -410.06611 -7.1890173e-09 -8.485011e-09 -6.1025677e-09 -6.9794732e-09 -410.06611 0 1574423 -410.06611 -410.06611 -5.245272e-09 -6.920887e-09 -3.5571836e-09 -5.2577454e-09 -410.06611 0 Loop time of 0.654991 on 1 procs for 715 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.058228566 -410.066109845 -410.066109845 Force two-norm initial, final = 1.14792 1.07844e-11 Force max component initial, final = 1.09427 5.92403e-12 Final line search alpha, max atom move = 1 5.92403e-12 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52389 | 0.52389 | 0.52389 | 0.0 | 79.98 Neigh | 0.041291 | 0.041291 | 0.041291 | 0.0 | 6.30 Comm | 0.022045 | 0.022045 | 0.022045 | 0.0 | 3.37 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.11 Other | | 0.06689 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 92 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1574423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574423 -410.16898 -410.16898 -401.17522 25.698096 21.520141 -1250.7439 -410.16898 0 1574500 -410.17671 -410.17671 67.597131 69.862801 83.128468 49.800124 -410.17671 0 1574600 -410.17687 -410.17687 -1.0626001 2.5146874 -2.2924643 -3.4100234 -410.17687 0 1574700 -410.17688 -410.17688 -0.36363074 -0.64738878 -0.13638256 -0.30712086 -410.17688 0 1574800 -410.17688 -410.17688 0.28977245 -1.3149036 1.2824059 0.90181513 -410.17688 0 1574900 -410.17688 -410.17688 -0.0018096587 0.00998267 0.0015842481 -0.016995894 -410.17688 0 1575000 -410.17688 -410.17688 -0.00012301615 -0.00011224737 -0.00014107148 -0.0001157296 -410.17688 0 1575100 -410.17688 -410.17688 -1.2241016e-07 1.9944829e-07 -1.9770215e-06 1.4103427e-06 -410.17688 0 1575200 -410.17688 -410.17688 -3.6422384e-07 -3.6725665e-07 -2.9001891e-07 -4.3539596e-07 -410.17688 0 1575252 -410.17688 -410.17688 -7.8745708e-09 -2.2143548e-09 -7.9867559e-09 -1.3422602e-08 -410.17688 0 Loop time of 0.761752 on 1 procs for 829 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 = -410.168982348 -410.176877797 -410.176877797 Force two-norm initial, final = 1.12657 1.52744e-11 Force max component initial, final = 1.07081 1.14941e-11 Final line search alpha, max atom move = 1 1.14941e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59722 | 0.59722 | 0.59722 | 0.0 | 78.40 Neigh | 0.061039 | 0.061039 | 0.061039 | 0.0 | 8.01 Comm | 0.026895 | 0.026895 | 0.026895 | 0.0 | 3.53 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.12 Other | | 0.07556 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1575252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575252 -410.27811 -410.27811 -360.6648 -2.9414744 77.451662 -1156.5046 -410.27811 0 1575300 -410.28507 -410.28507 3.9594206 39.164462 -14.251719 -13.034481 -410.28507 0 1575400 -410.28521 -410.28521 0.21940385 0.11831213 0.37605192 0.16384748 -410.28521 0 1575500 -410.28521 -410.28521 -0.0073181155 -0.39319084 0.052034932 0.31920156 -410.28521 0 1575600 -410.28521 -410.28521 0.4828698 0.49758139 0.68569395 0.26533407 -410.28521 0 1575700 -410.28521 -410.28521 0.00097693659 0.0015484824 0.00029997028 0.0010823571 -410.28521 0 1575741 -410.28521 -410.28521 -1.7544001e-06 4.7583927e-05 2.3151829e-06 -5.5162311e-05 -410.28521 0 Loop time of 0.460898 on 1 procs for 489 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 = -410.278113578 -410.28520661 -410.28520661 Force two-norm initial, final = 1.04675 2.44996e-07 Force max component initial, final = 0.989781 6.44434e-08 Final line search alpha, max atom move = 1 6.44434e-08 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36696 | 0.36696 | 0.36696 | 0.0 | 79.62 Neigh | 0.030843 | 0.030843 | 0.030843 | 0.0 | 6.69 Comm | 0.015656 | 0.015656 | 0.015656 | 0.0 | 3.40 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.11 Other | | 0.04681 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15605 ave 15605 max 15605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15605 Ave neighs/atom = 134.526 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 : 1575741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575741 -410.37753 -410.37753 -302.50294 -51.888533 141.89525 -997.51553 -410.37753 0 1575800 -410.38301 -410.38301 28.848904 -3.6864404 41.124992 49.108161 -410.38301 0 1575900 -410.3831 -410.3831 -0.030943111 0.73584266 -0.47503941 -0.35363259 -410.3831 0 1576000 -410.3831 -410.3831 0.036897071 -0.11464472 -0.023391852 0.24872779 -410.3831 0 1576100 -410.3831 -410.3831 -0.0006359413 -0.00072532065 0.0096086012 -0.010791104 -410.3831 0 1576200 -410.3831 -410.3831 3.9766943e-05 -5.7022755e-05 -4.0546667e-05 0.00021687025 -410.3831 0 1576300 -410.3831 -410.3831 6.0862034e-09 -6.9210193e-09 4.491945e-09 2.0687685e-08 -410.3831 0 1576348 -410.3831 -410.3831 -1.0988575e-09 6.1002468e-09 -1.0364988e-08 9.6816914e-10 -410.3831 0 Loop time of 0.51591 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 = -410.377533918 -410.383096067 -410.383096067 Force two-norm initial, final = 0.913251 1.18173e-11 Force max component initial, final = 0.853458 8.86492e-12 Final line search alpha, max atom move = 1 8.86492e-12 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41877 | 0.41877 | 0.41877 | 0.0 | 81.17 Neigh | 0.027697 | 0.027697 | 0.027697 | 0.0 | 5.37 Comm | 0.017378 | 0.017378 | 0.017378 | 0.0 | 3.37 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.11 Other | | 0.05137 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3747 ave 3747 max 3747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 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 : 1576348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576348 -410.45912 -410.45912 -231.7359 -120.12892 206.47259 -781.55137 -410.45912 0 1576400 -410.46258 -410.46258 -51.686774 -34.924678 -17.115521 -103.02012 -410.46258 0 1576500 -410.46272 -410.46272 3.5994654 5.7188911 3.3573489 1.7221563 -410.46272 0 1576600 -410.46272 -410.46272 1.369164 2.2871311 2.7204219 -0.90006098 -410.46272 0 1576700 -410.46272 -410.46272 0.074658286 0.56192165 -0.30418694 -0.03375985 -410.46272 0 1576800 -410.46272 -410.46272 -0.084432042 -0.05702905 -0.1126484 -0.083618681 -410.46272 0 1576900 -410.46272 -410.46272 -0.0050278232 -0.0039103851 -0.0058665002 -0.0053065841 -410.46272 0 1576992 -410.46272 -410.46272 -5.5962614e-05 -0.0029609208 -0.0012112183 0.0040042512 -410.46272 0 Loop time of 0.551778 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 = -410.459117092 -410.462722747 -410.462722747 Force two-norm initial, final = 0.739598 4.46178e-06 Force max component initial, final = 0.668521 3.42588e-06 Final line search alpha, max atom move = 1 3.42588e-06 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44667 | 0.44667 | 0.44667 | 0.0 | 80.95 Neigh | 0.030119 | 0.030119 | 0.030119 | 0.0 | 5.46 Comm | 0.018631 | 0.018631 | 0.018631 | 0.0 | 3.38 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 0.13 Other | | 0.05552 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 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 : 1576992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576992 -410.51631 -410.51631 -152.05976 -198.09466 264.80883 -522.89343 -410.51631 0 1577000 -410.51778 -410.51778 -123.12723 -77.952437 -286.06363 -5.3656403 -410.51778 0 1577100 -410.51804 -410.51804 -6.3143272 3.1880025 8.9445727 -31.075557 -410.51804 0 1577200 -410.51805 -410.51805 0.15531374 0.12644358 0.13690412 0.20259351 -410.51805 0 1577300 -410.51805 -410.51805 0.0014835704 0.0012931848 0.0014719599 0.0016855664 -410.51805 0 1577400 -410.51805 -410.51805 5.962967e-08 -1.1142513e-06 1.3864908e-07 1.1544912e-06 -410.51805 0 1577500 -410.51805 -410.51805 2.1029462e-08 -3.9380027e-08 2.1778757e-08 8.0689657e-08 -410.51805 0 1577529 -410.51805 -410.51805 -1.4750345e-08 1.137888e-08 -2.6209676e-08 -2.9420237e-08 -410.51805 0 Loop time of 0.478578 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 = -410.51631408 -410.518050188 -410.518050188 Force two-norm initial, final = 0.555151 3.69661e-11 Force max component initial, final = 0.447191 2.51648e-11 Final line search alpha, max atom move = 1 2.51648e-11 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39315 | 0.39315 | 0.39315 | 0.0 | 82.15 Neigh | 0.020434 | 0.020434 | 0.020434 | 0.0 | 4.27 Comm | 0.015565 | 0.015565 | 0.015565 | 0.0 | 3.25 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.03 Modify | 0.00056076 | 0.00056076 | 0.00056076 | 0.0 | 0.12 Other | | 0.04875 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 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 : 1577529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577529 -410.54586 -410.54586 -70.731235 -273.49455 310.93059 -249.62975 -410.54586 0 1577600 -410.54635 -410.54635 2.3423227 0.95664789 4.27534 1.7949803 -410.54635 0 1577700 -410.54636 -410.54636 -0.4410975 1.1123166 -2.2070856 -0.22852353 -410.54636 0 1577800 -410.54636 -410.54636 -0.030439484 0.0044971842 -0.20017832 0.10436268 -410.54636 0 1577900 -410.54636 -410.54636 0.0033608289 0.0031208689 0.0035458849 0.0034157328 -410.54636 0 1578000 -410.54636 -410.54636 7.257255e-08 -1.4462529e-06 -1.1698649e-06 2.8338354e-06 -410.54636 0 1578100 -410.54636 -410.54636 8.729141e-09 -2.4835162e-08 9.237759e-09 4.1784826e-08 -410.54636 0 1578117 -410.54636 -410.54636 3.8907416e-09 7.662189e-09 7.9718693e-09 -3.9618334e-09 -410.54636 0 Loop time of 0.497687 on 1 procs for 588 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.545862303 -410.546359231 -410.546359231 Force two-norm initial, final = 0.422481 2.10379e-11 Force max component initial, final = 0.265885 6.8147e-12 Final line search alpha, max atom move = 1 6.8147e-12 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41592 | 0.41592 | 0.41592 | 0.0 | 83.57 Neigh | 0.014043 | 0.014043 | 0.014043 | 0.0 | 2.82 Comm | 0.015956 | 0.015956 | 0.015956 | 0.0 | 3.21 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.02 Modify | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.13 Other | | 0.05104 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15579 ave 15579 max 15579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15579 Ave neighs/atom = 134.302 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 : 1578117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578117 -410.54883 -410.54883 1.4949233 -334.78375 340.32027 -1.0517491 -410.54883 0 1578200 -410.54893 -410.54893 -4.8085832 -5.411126 -4.1146919 -4.8999316 -410.54893 0 1578300 -410.54893 -410.54893 -0.10146252 0.082130864 0.24724596 -0.63376438 -410.54893 0 1578400 -410.54893 -410.54893 0.0095848741 0.0066034474 0.0081572932 0.013993882 -410.54893 0 1578500 -410.54893 -410.54893 0.00030712581 0.00026485827 0.00025227299 0.00040424616 -410.54893 0 1578600 -410.54893 -410.54893 -5.1323082e-08 -9.608752e-08 -1.8656165e-07 1.2867993e-07 -410.54893 0 1578604 -410.54893 -410.54893 6.3845244e-08 1.0426009e-07 -3.3842946e-08 1.2111858e-07 -410.54893 0 Loop time of 0.397103 on 1 procs for 487 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 = -410.548828014 -410.54893232 -410.54893232 Force two-norm initial, final = 0.408718 1.41975e-10 Force max component initial, final = 0.291002 1.03567e-10 Final line search alpha, max atom move = 1 1.03567e-10 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34016 | 0.34016 | 0.34016 | 0.0 | 85.66 Neigh | 0.0028214 | 0.0028214 | 0.0028214 | 0.0 | 0.71 Comm | 0.012551 | 0.012551 | 0.012551 | 0.0 | 3.16 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.03 Modify | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 0.12 Other | | 0.04099 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 1578604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578604 -410.53005 -410.53005 55.128383 -373.98065 349.44878 189.91702 -410.53005 0 1578700 -410.53036 -410.53036 -1.239028 -0.69648529 -1.0264567 -1.9941421 -410.53036 0 1578800 -410.53036 -410.53036 -0.76488151 -1.4998017 0.22173241 -1.0165753 -410.53036 0 1578900 -410.53036 -410.53036 -1.2430226 -1.7343262 -1.1369347 -0.85780673 -410.53036 0 1579000 -410.53036 -410.53036 0.85459556 1.4399624 1.4371221 -0.31329785 -410.53036 0 1579100 -410.53036 -410.53036 0.26672175 0.3795468 0.48878563 -0.068167197 -410.53036 0 1579200 -410.53036 -410.53036 0.2641331 0.37090494 0.44989839 -0.02840404 -410.53036 0 1579300 -410.53036 -410.53036 0.061668066 0.11230511 0.11540469 -0.042705606 -410.53036 0 1579400 -410.53036 -410.53036 9.4883369e-06 0.00012980699 0.0002523325 -0.00035367448 -410.53036 0 1579500 -410.53036 -410.53036 3.3149259e-08 1.4519858e-07 -1.0527761e-07 5.9526816e-08 -410.53036 0 1579583 -410.53036 -410.53036 -1.2975569e-09 -1.1096831e-09 -6.8984683e-09 4.1154806e-09 -410.53036 0 Loop time of 0.788285 on 1 procs for 979 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.530053701 -410.530363817 -410.530363817 Force two-norm initial, final = 0.470878 1.0845e-11 Force max component initial, final = 0.319784 5.89738e-12 Final line search alpha, max atom move = 1 5.89738e-12 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67118 | 0.67118 | 0.67118 | 0.0 | 85.14 Neigh | 0.0098367 | 0.0098367 | 0.0098367 | 0.0 | 1.25 Comm | 0.025229 | 0.025229 | 0.025229 | 0.0 | 3.20 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00097132 | 0.00097132 | 0.00097132 | 0.0 | 0.12 Other | | 0.0809 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 1579583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579583 -410.55238 -410.55238 -59.605 -6.096385 36.994438 -209.71305 -410.55238 0 1579600 -410.55263 -410.55263 1.9302982 -3.3948596 2.4322605 6.7534938 -410.55263 0 1579700 -410.55266 -410.55266 -3.3202432 -1.8186563 -5.1399071 -3.0021661 -410.55266 0 1579800 -410.55266 -410.55266 -0.16237895 -0.10642024 -0.20879742 -0.1719192 -410.55266 0 1579900 -410.55266 -410.55266 0.00031635702 0.00032158385 0.00027353095 0.00035395626 -410.55266 0 1580000 -410.55266 -410.55266 -2.809976e-08 4.5030166e-08 4.1146967e-08 -1.7047641e-07 -410.55266 0 1580073 -410.55266 -410.55266 -3.0112385e-08 -5.9126914e-08 2.0756499e-09 -3.3285892e-08 -410.55266 0 Loop time of 0.418109 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 = -410.55238054 -410.552658745 -410.552658745 Force two-norm initial, final = 0.194648 5.8665e-11 Force max component initial, final = 0.179329 5.05578e-11 Final line search alpha, max atom move = 1 5.05578e-11 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34946 | 0.34946 | 0.34946 | 0.0 | 83.58 Neigh | 0.012267 | 0.012267 | 0.012267 | 0.0 | 2.93 Comm | 0.013514 | 0.013514 | 0.013514 | 0.0 | 3.23 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00049663 | 0.00049663 | 0.00049663 | 0.0 | 0.12 Other | | 0.04228 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 1580073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580073 -410.52166 -410.52166 75.689239 -392.8336 349.62969 270.27162 -410.52166 0 1580100 -410.5222 -410.5222 -6.8568849 -10.005952 -7.5046527 -3.0600497 -410.5222 0 1580200 -410.52222 -410.52222 0.073458648 -0.88087175 -0.45204816 1.5532959 -410.52222 0 1580300 -410.52222 -410.52222 0.91938635 0.76295438 1.4950662 0.50013845 -410.52222 0 1580400 -410.52222 -410.52222 0.13637868 -0.067691587 0.20171745 0.27511018 -410.52222 0 1580500 -410.52222 -410.52222 -0.0035651608 -0.0017644797 -0.017027318 0.008096315 -410.52222 0 1580600 -410.52222 -410.52222 1.0282364e-05 -2.0088178e-05 0.00010005857 -4.9123296e-05 -410.52222 0 1580700 -410.52222 -410.52222 4.6489971e-07 3.3107679e-09 9.4254902e-07 4.4883933e-07 -410.52222 0 1580707 -410.52222 -410.52222 -3.1361248e-07 -5.2488171e-07 -4.602395e-07 4.4283771e-08 -410.52222 0 Loop time of 0.540751 on 1 procs for 634 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.521656301 -410.522220943 -410.522220943 Force two-norm initial, final = 0.514045 6.01954e-10 Force max component initial, final = 0.335904 4.48991e-10 Final line search alpha, max atom move = 1 4.48991e-10 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4537 | 0.4537 | 0.4537 | 0.0 | 83.90 Neigh | 0.012876 | 0.012876 | 0.012876 | 0.0 | 2.38 Comm | 0.017443 | 0.017443 | 0.017443 | 0.0 | 3.23 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.03 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.12 Other | | 0.05594 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 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 : 1580707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580707 -410.48216 -410.48216 100.05562 -364.35391 319.63505 344.88573 -410.48216 0 1580800 -410.48298 -410.48298 6.4646303 7.5356584 4.3098987 7.5483338 -410.48298 0 1580900 -410.48299 -410.48299 0.1500329 0.23470139 0.087280032 0.12811726 -410.48299 0 1581000 -410.48299 -410.48299 0.056484699 0.016207639 0.099894943 0.053351515 -410.48299 0 1581100 -410.48299 -410.48299 0.00056836437 -0.0091095706 0.010953488 -0.00013882416 -410.48299 0 1581200 -410.48299 -410.48299 1.0987339e-06 6.2887475e-07 7.1498069e-07 1.9523463e-06 -410.48299 0 1581295 -410.48299 -410.48299 3.271671e-08 -3.9783943e-08 1.75947e-08 1.2033937e-07 -410.48299 0 Loop time of 0.485754 on 1 procs for 588 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.482164461 -410.482985582 -410.482985582 Force two-norm initial, final = 0.522063 1.10042e-10 Force max component initial, final = 0.311568 1.02895e-10 Final line search alpha, max atom move = 1 1.02895e-10 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40862 | 0.40862 | 0.40862 | 0.0 | 84.12 Neigh | 0.012502 | 0.012502 | 0.012502 | 0.0 | 2.57 Comm | 0.01555 | 0.01555 | 0.01555 | 0.0 | 3.20 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00060439 | 0.00060439 | 0.00060439 | 0.0 | 0.12 Other | | 0.04838 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 1581295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581295 -410.44034 -410.44034 125.15246 -280.25973 276.70796 379.00916 -410.44034 0 1581300 -410.44101 -410.44101 -119.069 -194.33575 9.3117279 -172.18298 -410.44101 0 1581400 -410.44123 -410.44123 3.40293 2.0786654 11.179365 -3.0492404 -410.44123 0 1581500 -410.44123 -410.44123 1.8859912 4.3442193 1.7809113 -0.46715706 -410.44123 0 1581600 -410.44123 -410.44123 1.6665534 0.80764738 1.1758915 3.0161214 -410.44123 0 1581700 -410.44124 -410.44124 -0.04231893 -0.46526409 0.02200336 0.31630394 -410.44124 0 1581800 -410.44124 -410.44124 -0.035877699 -0.033197014 -0.014566618 -0.059869466 -410.44124 0 1581900 -410.44124 -410.44124 -0.00097139526 -0.00045761261 -0.0013388255 -0.0011177477 -410.44124 0 1582000 -410.44124 -410.44124 -1.1926225e-07 2.6866582e-06 2.8755003e-06 -5.9199453e-06 -410.44124 0 1582100 -410.44124 -410.44124 -6.5188454e-08 3.283684e-08 -2.873108e-07 5.8908596e-08 -410.44124 0 1582170 -410.44124 -410.44124 -2.9867535e-09 -6.3190903e-09 3.8818609e-09 -6.5230311e-09 -410.44124 0 Loop time of 0.749377 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 = -410.440338576 -410.441236185 -410.441236185 Force two-norm initial, final = 0.483791 9.00687e-12 Force max component initial, final = 0.324123 5.57791e-12 Final line search alpha, max atom move = 1 5.57791e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62429 | 0.62429 | 0.62429 | 0.0 | 83.31 Neigh | 0.024546 | 0.024546 | 0.024546 | 0.0 | 3.28 Comm | 0.024298 | 0.024298 | 0.024298 | 0.0 | 3.24 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00086212 | 0.00086212 | 0.00086212 | 0.0 | 0.12 Other | | 0.07522 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 56 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1582170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582170 -410.40125 -410.40125 153.58217 -144.99547 226.20494 379.53705 -410.40125 0 1582200 -410.40201 -410.40201 -0.82428339 10.183099 0.71595697 -13.371907 -410.40201 0 1582300 -410.40206 -410.40206 0.53121185 -0.18890123 0.88374798 0.8987888 -410.40206 0 1582400 -410.40206 -410.40206 -0.10379288 0.42946336 -0.091826085 -0.64901591 -410.40206 0 1582500 -410.40206 -410.40206 -0.01068093 0.0056192612 -0.0030702551 -0.034591797 -410.40206 0 1582600 -410.40206 -410.40206 -6.0599867e-05 -2.0873079e-05 -0.00010259221 -5.833431e-05 -410.40206 0 1582700 -410.40206 -410.40206 -2.2523995e-08 -2.8097982e-08 -1.370115e-08 -2.5772854e-08 -410.40206 0 1582736 -410.40206 -410.40206 -2.5128826e-09 -3.1255927e-09 -2.0002615e-09 -2.4127937e-09 -410.40206 0 Loop time of 0.509789 on 1 procs for 566 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.401247609 -410.402057501 -410.402057501 Force two-norm initial, final = 0.414979 5.69539e-12 Force max component initial, final = 0.324604 2.67386e-12 Final line search alpha, max atom move = 1 2.67386e-12 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42089 | 0.42089 | 0.42089 | 0.0 | 82.56 Neigh | 0.020513 | 0.020513 | 0.020513 | 0.0 | 4.02 Comm | 0.016247 | 0.016247 | 0.016247 | 0.0 | 3.19 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.12 Other | | 0.05141 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 1582736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582736 -410.36862 -410.36862 169.93389 -5.0844275 170.3465 344.5396 -410.36862 0 1582800 -410.36922 -410.36922 2.5855836 0.56638989 -3.9474413 11.137802 -410.36922 0 1582900 -410.36923 -410.36923 -0.69971218 -0.51777277 -0.23028822 -1.3510755 -410.36923 0 1583000 -410.36923 -410.36923 -0.018846777 0.04372855 -0.080081423 -0.020187459 -410.36923 0 1583100 -410.36923 -410.36923 -0.0011818147 -0.047378943 0.056028993 -0.012195494 -410.36923 0 1583200 -410.36923 -410.36923 -0.00011020596 -2.0944204e-05 -0.00020727067 -0.00010240301 -410.36923 0 1583300 -410.36923 -410.36923 -5.570098e-08 -1.3001523e-07 -3.8734085e-07 3.5025314e-07 -410.36923 0 1583303 -410.36923 -410.36923 1.7684638e-08 -2.8374135e-07 3.2183423e-07 1.4961033e-08 -410.36923 0 Loop time of 0.474203 on 1 procs for 567 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 = -410.368624526 -410.369226945 -410.369226945 Force two-norm initial, final = 0.343818 3.70185e-10 Force max component initial, final = 0.294705 2.75314e-10 Final line search alpha, max atom move = 1 2.75314e-10 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39476 | 0.39476 | 0.39476 | 0.0 | 83.25 Neigh | 0.017788 | 0.017788 | 0.017788 | 0.0 | 3.75 Comm | 0.014957 | 0.014957 | 0.014957 | 0.0 | 3.15 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.03 Modify | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 0.12 Other | | 0.04603 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 1583303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583303 -410.34528 -410.34528 151.12577 76.351017 108.29925 268.72705 -410.34528 0 1583400 -410.34561 -410.34561 -3.8061279 -6.8722785 1.3078846 -5.8539898 -410.34561 0 1583500 -410.34561 -410.34561 -2.0376436 -2.6365868 -1.7782438 -1.6981001 -410.34561 0 1583600 -410.34561 -410.34561 -0.89485754 -0.67643438 -1.1162857 -0.89185255 -410.34561 0 1583700 -410.34561 -410.34561 -0.00033111812 0.059860582 0.029273933 -0.090127869 -410.34561 0 1583800 -410.34561 -410.34561 0.003040753 0.0069678337 -0.0030852126 0.005239638 -410.34561 0 1583900 -410.34561 -410.34561 -0.0044325187 0.011731211 0.00059967343 -0.02562844 -410.34561 0 1583965 -410.34561 -410.34561 0.00089622565 -0.0018298644 0.0035945415 0.00092399982 -410.34561 0 Loop time of 0.538932 on 1 procs for 662 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.345281996 -410.345609985 -410.345609985 Force two-norm initial, final = 0.266103 4.28392e-06 Force max component initial, final = 0.229888 3.07543e-06 Final line search alpha, max atom move = 1 3.07543e-06 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45428 | 0.45428 | 0.45428 | 0.0 | 84.29 Neigh | 0.014978 | 0.014978 | 0.014978 | 0.0 | 2.78 Comm | 0.016895 | 0.016895 | 0.016895 | 0.0 | 3.13 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.11 Other | | 0.05205 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 1583965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583965 -410.33327 -410.33327 87.189839 67.516614 39.199131 154.85377 -410.33327 0 1584000 -410.33335 -410.33335 0.45487346 -2.4254705 3.7835934 0.0064974884 -410.33335 0 1584100 -410.33335 -410.33335 1.1245489 1.4444217 0.95427211 0.97495286 -410.33335 0 1584200 -410.33335 -410.33335 -0.18932874 -0.33373313 -0.44707238 0.2128193 -410.33335 0 1584300 -410.33335 -410.33335 -0.0029517875 -0.026330398 0.12632794 -0.10885291 -410.33335 0 1584400 -410.33335 -410.33335 -0.00017810307 0.0043455267 -0.0040595732 -0.00082026267 -410.33335 0 1584500 -410.33335 -410.33335 -7.1965316e-07 -7.9368398e-06 -6.97063e-06 1.274851e-05 -410.33335 0 1584600 -410.33335 -410.33335 -2.0097866e-07 -2.883283e-06 4.5954266e-07 1.8208044e-06 -410.33335 0 1584700 -410.33335 -410.33335 9.7067347e-09 -1.3651479e-09 1.7185468e-08 1.3299884e-08 -410.33335 0 1584721 -410.33335 -410.33335 -1.0252366e-08 -7.2510961e-10 -6.0756679e-09 -2.395632e-08 -410.33335 0 Loop time of 0.641732 on 1 procs for 756 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 = -410.333265443 -410.333353198 -410.333353198 Force two-norm initial, final = 0.152146 2.35635e-11 Force max component initial, final = 0.132488 2.04963e-11 Final line search alpha, max atom move = 1 2.04963e-11 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55039 | 0.55039 | 0.55039 | 0.0 | 85.77 Neigh | 0.0063646 | 0.0063646 | 0.0063646 | 0.0 | 0.99 Comm | 0.019435 | 0.019435 | 0.019435 | 0.0 | 3.03 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.03 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.11 Other | | 0.06465 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1584721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584721 -410.33325 -410.33325 -4.2021813 2.7271378 -33.364005 18.030323 -410.33325 0 1584800 -410.33326 -410.33326 0.038102251 -0.54148259 0.19386046 0.46192889 -410.33326 0 1584900 -410.33327 -410.33327 0.15625545 0.15433626 0.15148343 0.16294666 -410.33327 0 1585000 -410.33327 -410.33327 -0.02055768 -0.11748893 -0.010910566 0.066726457 -410.33327 0 1585100 -410.33327 -410.33327 -0.002389647 -0.001978438 -0.0028574856 -0.0023330173 -410.33327 0 1585200 -410.33327 -410.33327 1.6628455e-06 1.9028315e-06 -8.3303534e-06 1.1416058e-05 -410.33327 0 1585300 -410.33327 -410.33327 9.6449098e-08 7.7223948e-08 1.1873399e-07 9.3389358e-08 -410.33327 0 1585325 -410.33327 -410.33327 2.5138502e-08 3.6318258e-08 2.4027296e-08 1.5069952e-08 -410.33327 0 Loop time of 0.515202 on 1 procs for 604 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 = -410.333249024 -410.33326502 -410.33326502 Force two-norm initial, final = 0.0375333 3.99533e-11 Force max component initial, final = 0.028547 3.10745e-11 Final line search alpha, max atom move = 1 3.10745e-11 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4448 | 0.4448 | 0.4448 | 0.0 | 86.34 Neigh | 0.00082183 | 0.00082183 | 0.00082183 | 0.0 | 0.16 Comm | 0.015507 | 0.015507 | 0.015507 | 0.0 | 3.01 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00062633 | 0.00062633 | 0.00062633 | 0.0 | 0.12 Other | | 0.05333 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1585325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585325 -410.34417 -410.34417 -88.501365 -40.229474 -102.28332 -122.9913 -410.34417 0 1585400 -410.34433 -410.34433 0.08876174 -5.9691125 0.95308735 5.2823104 -410.34433 0 1585500 -410.34433 -410.34433 0.21350305 0.27921075 0.17957951 0.18171889 -410.34433 0 1585600 -410.34433 -410.34433 0.0082046587 0.02011622 0.031277275 -0.026779519 -410.34433 0 1585700 -410.34433 -410.34433 0.010380994 0.0054376802 -0.030499409 0.056204712 -410.34433 0 1585800 -410.34433 -410.34433 0.00089547643 0.0021661339 8.0561041e-05 0.00043973437 -410.34433 0 1585885 -410.34433 -410.34433 -0.00012244792 -0.00012236733 -0.00010912592 -0.00013585051 -410.34433 0 Loop time of 0.479346 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 = -410.344173909 -410.344333763 -410.344333763 Force two-norm initial, final = 0.151766 2.047e-07 Force max component initial, final = 0.105234 1.16233e-07 Final line search alpha, max atom move = 1 1.16233e-07 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40622 | 0.40622 | 0.40622 | 0.0 | 84.74 Neigh | 0.0094447 | 0.0094447 | 0.0094447 | 0.0 | 1.97 Comm | 0.014982 | 0.014982 | 0.014982 | 0.0 | 3.13 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.12 Other | | 0.04803 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3605 ave 3605 max 3605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1585885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585885 -410.36412 -410.36412 -142.75503 -8.3999301 -163.79886 -256.0663 -410.36412 0 1585900 -410.36453 -410.36453 9.4308386 26.24616 -18.614515 20.66087 -410.36453 0 1586000 -410.36457 -410.36457 -3.6420183 -3.9148243 -0.43701153 -6.5742191 -410.36457 0 1586100 -410.36457 -410.36457 -0.80457463 -0.00070729601 -1.469556 -0.94346055 -410.36457 0 1586200 -410.36457 -410.36457 -0.91588637 -0.81581929 -0.042354315 -1.8894855 -410.36457 0 1586300 -410.36458 -410.36458 -0.94156053 -0.78098979 -1.1418844 -0.90180735 -410.36458 0 1586400 -410.36458 -410.36458 -0.15973916 -0.52886151 0.40236666 -0.35272261 -410.36458 0 1586500 -410.36458 -410.36458 -0.50626261 -0.83706146 -0.49515227 -0.18657409 -410.36458 0 1586600 -410.36458 -410.36458 -0.1458746 -0.18192495 -0.10431384 -0.15138501 -410.36458 0 1586700 -410.36458 -410.36458 0.00031592573 0.005405771 -0.0088947073 0.0044367135 -410.36458 0 1586800 -410.36458 -410.36458 0.00021319043 9.1022709e-05 0.00067093191 -0.00012238334 -410.36458 0 1586900 -410.36458 -410.36458 5.0891181e-07 6.9617092e-07 8.5725128e-07 -2.6686769e-08 -410.36458 0 1587000 -410.36458 -410.36458 -2.2894655e-09 1.3433513e-08 -5.1352421e-09 -1.5166667e-08 -410.36458 0 1587034 -410.36458 -410.36458 -2.5800245e-09 -5.0167122e-09 -2.6272794e-09 -9.6081994e-11 -410.36458 0 Loop time of 0.971253 on 1 procs for 1149 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.364121745 -410.364575463 -410.364575463 Force two-norm initial, final = 0.274661 1.32026e-11 Force max component initial, final = 0.21908 4.29151e-12 Final line search alpha, max atom move = 1 4.29151e-12 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82184 | 0.82184 | 0.82184 | 0.0 | 84.62 Neigh | 0.021512 | 0.021512 | 0.021512 | 0.0 | 2.21 Comm | 0.030304 | 0.030304 | 0.030304 | 0.0 | 3.12 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.03 Modify | 0.0011539 | 0.0011539 | 0.0011539 | 0.0 | 0.12 Other | | 0.0962 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 1587034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587034 -410.39123 -410.39123 -170.16238 82.862399 -219.62725 -373.72229 -410.39123 0 1587100 -410.39201 -410.39201 12.840106 10.791799 27.002353 0.72616524 -410.39201 0 1587200 -410.39204 -410.39204 4.3071531 2.8970188 6.7624503 3.2619901 -410.39204 0 1587300 -410.39204 -410.39204 0.52930725 1.0365281 0.062536572 0.48885706 -410.39204 0 1587400 -410.39204 -410.39204 0.34624 0.40388513 0.50197113 0.13286373 -410.39204 0 1587500 -410.39204 -410.39204 2.7810145e-06 0.0031397147 -0.019662059 0.016530687 -410.39204 0 1587600 -410.39204 -410.39204 7.7485398e-05 -0.00041546123 -0.00083962121 0.0014875386 -410.39204 0 1587700 -410.39204 -410.39204 1.545381e-06 4.0647764e-06 -1.1379382e-06 1.7093047e-06 -410.39204 0 1587800 -410.39204 -410.39204 1.7564829e-08 1.363713e-07 1.0380943e-07 -1.8748624e-07 -410.39204 0 1587855 -410.39204 -410.39204 -2.0378521e-08 -1.7838401e-08 -5.5294213e-09 -3.7767741e-08 -410.39204 0 Loop time of 0.750463 on 1 procs for 821 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 = -410.391227585 -410.392038461 -410.392038461 Force two-norm initial, final = 0.393596 3.74769e-11 Force max component initial, final = 0.319706 3.23102e-11 Final line search alpha, max atom move = 1 3.23102e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61804 | 0.61804 | 0.61804 | 0.0 | 82.36 Neigh | 0.032993 | 0.032993 | 0.032993 | 0.0 | 4.40 Comm | 0.023811 | 0.023811 | 0.023811 | 0.0 | 3.17 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00086141 | 0.00086141 | 0.00086141 | 0.0 | 0.11 Other | | 0.07458 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 1587855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587855 -410.42337 -410.42337 -180.754 186.32562 -271.59434 -456.99329 -410.42337 0 1587900 -410.4244 -410.4244 23.815863 47.816796 10.455737 13.175055 -410.4244 0 1588000 -410.42448 -410.42448 -6.013867 -7.280451 -13.393996 2.6328464 -410.42448 0 1588100 -410.42448 -410.42448 -2.2349963 -4.3085096 1.0787419 -3.4752212 -410.42448 0 1588200 -410.42449 -410.42449 -1.9364256 -0.78038531 -4.3672891 -0.66160222 -410.42449 0 1588300 -410.42449 -410.42449 -0.23839057 -0.28907219 -0.20844873 -0.21765078 -410.42449 0 1588400 -410.42449 -410.42449 -0.33533929 -0.21890287 -0.49684969 -0.29026531 -410.42449 0 1588500 -410.42449 -410.42449 -0.12550924 -0.24487877 -0.019559821 -0.11208911 -410.42449 0 1588600 -410.42449 -410.42449 -0.00022902678 0.0014240105 0.0009119216 -0.0030230125 -410.42449 0 1588700 -410.42449 -410.42449 0.00011702482 9.9438825e-05 0.000139002 0.00011263365 -410.42449 0 1588800 -410.42449 -410.42449 -6.114385e-08 -4.3996551e-07 -3.509085e-07 6.0744246e-07 -410.42449 0 1588867 -410.42449 -410.42449 7.3782416e-07 4.8225139e-07 1.1576162e-06 5.7360491e-07 -410.42449 0 Loop time of 0.894512 on 1 procs for 1012 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.423374731 -410.424487114 -410.424487114 Force two-norm initial, final = 0.497613 1.18323e-09 Force max component initial, final = 0.390886 9.90112e-10 Final line search alpha, max atom move = 1 9.90112e-10 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73311 | 0.73311 | 0.73311 | 0.0 | 81.96 Neigh | 0.045594 | 0.045594 | 0.045594 | 0.0 | 5.10 Comm | 0.02883 | 0.02883 | 0.02883 | 0.0 | 3.22 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.02 Modify | 0.0010238 | 0.0010238 | 0.0010238 | 0.0 | 0.11 Other | | 0.08576 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 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 : 1588867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588867 -410.45705 -410.45705 -174.70011 268.82208 -317.87372 -475.04869 -410.45705 0 1588900 -410.45814 -410.45814 -3.9744695 -10.886322 -5.9600346 4.9229482 -410.45814 0 1589000 -410.45822 -410.45822 2.1184297 -0.035374125 -1.8835043 8.2741675 -410.45822 0 1589100 -410.45823 -410.45823 2.8338109 2.1023296 4.1321712 2.266932 -410.45823 0 1589200 -410.45823 -410.45823 0.11943109 -0.09537835 0.18039199 0.27327964 -410.45823 0 1589300 -410.45823 -410.45823 0.031369146 0.043872967 0.032860359 0.017374112 -410.45823 0 1589400 -410.45823 -410.45823 2.9845407e-05 4.2712632e-05 8.1927517e-05 -3.5103927e-05 -410.45823 0 1589500 -410.45823 -410.45823 -1.6256106e-09 -2.8403864e-09 3.3216408e-07 -3.3420052e-07 -410.45823 0 1589600 -410.45823 -410.45823 -1.9959773e-08 -1.1456044e-08 -2.9816535e-08 -1.8606742e-08 -410.45823 0 1589639 -410.45823 -410.45823 -7.5635629e-09 -1.3864637e-08 -2.3173256e-09 -6.5087259e-09 -410.45823 0 Loop time of 0.683442 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 = -410.457054378 -410.458229076 -410.458229076 Force two-norm initial, final = 0.554177 1.47642e-11 Force max component initial, final = 0.406267 1.18522e-11 Final line search alpha, max atom move = 1 1.18522e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56703 | 0.56703 | 0.56703 | 0.0 | 82.97 Neigh | 0.02653 | 0.02653 | 0.02653 | 0.0 | 3.88 Comm | 0.021595 | 0.021595 | 0.021595 | 0.0 | 3.16 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.03 Modify | 0.00085235 | 0.00085235 | 0.00085235 | 0.0 | 0.12 Other | | 0.06726 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1589639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589639 -410.48651 -410.48651 -142.71579 326.11961 -353.09583 -401.17114 -410.48651 0 1589700 -410.48733 -410.48733 13.196235 51.482628 -5.7764946 -6.1174276 -410.48733 0 1589800 -410.48738 -410.48738 -1.1381731 -0.96049226 -1.4283622 -1.0256647 -410.48738 0 1589900 -410.48738 -410.48738 -0.78716126 -0.82858335 -0.8376551 -0.69524531 -410.48738 0 1590000 -410.48739 -410.48739 0.15682358 -1.3709978 -0.18066094 2.0221295 -410.48739 0 1590100 -410.48739 -410.48739 -0.037461909 -0.0079480274 -0.0049765481 -0.099461151 -410.48739 0 1590200 -410.48739 -410.48739 -0.037515536 -0.033881713 0.0073876287 -0.086052524 -410.48739 0 1590300 -410.48739 -410.48739 -0.0041999312 -0.016996275 -0.0040766387 0.0084731204 -410.48739 0 1590400 -410.48739 -410.48739 -0.00038536337 -0.00040530056 -0.00037235499 -0.00037843455 -410.48739 0 1590500 -410.48739 -410.48739 -4.7987824e-11 2.3699414e-08 -2.1841422e-08 -2.0019554e-09 -410.48739 0 1590523 -410.48739 -410.48739 -8.9192452e-09 -1.9192635e-08 2.7101427e-09 -1.0275243e-08 -410.48739 0 Loop time of 0.785621 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 = -410.486507194 -410.487385329 -410.487385329 Force two-norm initial, final = 0.545345 2.64227e-11 Force max component initial, final = 0.343035 1.6404e-11 Final line search alpha, max atom move = 1 1.6404e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65297 | 0.65297 | 0.65297 | 0.0 | 83.11 Neigh | 0.02912 | 0.02912 | 0.02912 | 0.0 | 3.71 Comm | 0.024952 | 0.024952 | 0.024952 | 0.0 | 3.18 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.00088382 | 0.00088382 | 0.00088382 | 0.0 | 0.11 Other | | 0.07751 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1590523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590523 -410.50411 -410.50411 -77.680254 363.89207 -371.02566 -225.90718 -410.50411 0 1590600 -410.50448 -410.50448 11.172461 8.2022867 24.131082 1.1840125 -410.50448 0 1590700 -410.50448 -410.50448 -1.0406252 -1.3623667 -0.55549547 -1.2040133 -410.50448 0 1590800 -410.50448 -410.50448 -0.22071585 0.091730564 -0.65161772 -0.10226039 -410.50448 0 1590900 -410.50448 -410.50448 -0.086765716 1.9724772 -2.4243599 0.19158549 -410.50448 0 1591000 -410.50448 -410.50448 0.0017413451 0.0076496277 -0.0012306291 -0.0011949634 -410.50448 0 1591032 -410.50448 -410.50448 -0.001186662 -0.0035549587 0.00011080882 -0.00011583614 -410.50448 0 Loop time of 0.437025 on 1 procs for 509 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.504106188 -410.504481729 -410.504481729 Force two-norm initial, final = 0.488383 1.13692e-05 Force max component initial, final = 0.317219 3.03817e-06 Final line search alpha, max atom move = 1 3.03817e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36854 | 0.36854 | 0.36854 | 0.0 | 84.33 Neigh | 0.010996 | 0.010996 | 0.010996 | 0.0 | 2.52 Comm | 0.013525 | 0.013525 | 0.013525 | 0.0 | 3.09 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.03 Modify | 0.00049877 | 0.00049877 | 0.00049877 | 0.0 | 0.11 Other | | 0.04336 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1591032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591032 -410.50201 -410.50201 16.200397 374.91662 -367.08063 40.765202 -410.50201 0 1591100 -410.50216 -410.50216 0.080823207 0.30877838 -0.4432913 0.37698255 -410.50216 0 1591200 -410.50216 -410.50216 1.4339487 1.0756922 2.9325806 0.29357326 -410.50216 0 1591300 -410.50216 -410.50216 0.48386692 0.68701205 -0.032865201 0.79745391 -410.50216 0 1591400 -410.50216 -410.50216 -0.32405026 -0.54966557 0.14354742 -0.56603263 -410.50216 0 1591500 -410.50216 -410.50216 -0.016688721 0.018032258 -0.049244885 -0.018853536 -410.50216 0 1591600 -410.50216 -410.50216 -4.2394311e-05 5.3793824e-05 7.085372e-05 -0.00025183048 -410.50216 0 1591615 -410.50216 -410.50216 0.00064527322 0.00082897579 0.0004095985 0.00069724537 -410.50216 0 Loop time of 0.525288 on 1 procs for 583 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.502010919 -410.502158939 -410.502158939 Force two-norm initial, final = 0.450646 9.93816e-07 Force max component initial, final = 0.320524 7.08498e-07 Final line search alpha, max atom move = 1 7.08498e-07 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44501 | 0.44501 | 0.44501 | 0.0 | 84.72 Neigh | 0.0097563 | 0.0097563 | 0.0097563 | 0.0 | 1.86 Comm | 0.016852 | 0.016852 | 0.016852 | 0.0 | 3.21 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.12 Other | | 0.05292 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1591615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591615 -410.47465 -410.47465 128.2665 353.03288 -339.50471 371.27133 -410.47465 0 1591700 -410.47542 -410.47542 24.399143 3.9200512 52.666915 16.610463 -410.47542 0 1591800 -410.47543 -410.47543 -0.79448117 0.10657727 -4.2096697 1.7196489 -410.47543 0 1591900 -410.47544 -410.47544 -1.3708056 -1.9455829 -1.4730833 -0.69375068 -410.47544 0 1592000 -410.47544 -410.47544 0.004971816 0.0019585989 0.0021937 0.010763149 -410.47544 0 1592100 -410.47544 -410.47544 -3.6874535e-05 -0.0001033427 -4.1893776e-06 -3.0915297e-06 -410.47544 0 1592200 -410.47544 -410.47544 -1.0958665e-07 -3.1194165e-07 -1.1041585e-07 9.359756e-08 -410.47544 0 1592300 -410.47544 -410.47544 5.7945687e-09 -1.2253691e-09 -1.0875199e-09 1.9696595e-08 -410.47544 0 1592355 -410.47544 -410.47544 1.1535801e-08 4.8462587e-09 9.6294521e-09 2.0131693e-08 -410.47544 0 Loop time of 0.620062 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 = -410.474651893 -410.47543687 -410.47543687 Force two-norm initial, final = 0.535083 2.13487e-11 Force max component initial, final = 0.317412 1.72096e-11 Final line search alpha, max atom move = 1 1.72096e-11 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5146 | 0.5146 | 0.5146 | 0.0 | 82.99 Neigh | 0.02626 | 0.02626 | 0.02626 | 0.0 | 4.24 Comm | 0.019315 | 0.019315 | 0.019315 | 0.0 | 3.12 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.12 Other | | 0.05904 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3596 ave 3596 max 3596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1592355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592355 -410.42102 -410.42102 240.65733 297.86106 -291.49469 715.60562 -410.42102 0 1592400 -410.4234 -410.4234 -10.589871 -13.825099 -24.328371 6.3838584 -410.4234 0 1592500 -410.42353 -410.42353 1.9411033 2.963609 -0.4246007 3.2843015 -410.42353 0 1592600 -410.42353 -410.42353 0.86282343 1.0823582 -1.2553243 2.7614364 -410.42353 0 1592700 -410.42353 -410.42353 0.36058015 0.67645248 0.037012158 0.36827581 -410.42353 0 1592800 -410.42353 -410.42353 0.047366194 -0.22576707 0.098340089 0.26952557 -410.42353 0 1592900 -410.42353 -410.42353 0.002583543 0.0042102626 0.007128943 -0.0035885766 -410.42353 0 1593000 -410.42353 -410.42353 0.00021728787 0.00220787 0.00015071706 -0.0017067234 -410.42353 0 1593100 -410.42353 -410.42353 0.0008248935 0.00089616373 0.00076583282 0.00081268394 -410.42353 0 1593200 -410.42353 -410.42353 6.4917253e-09 8.4850478e-09 4.7930533e-09 6.1970748e-09 -410.42353 0 Loop time of 0.747557 on 1 procs for 845 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 = -410.421017392 -410.423532658 -410.423532658 Force two-norm initial, final = 0.733986 1.11596e-11 Force max component initial, final = 0.611859 7.25562e-12 Final line search alpha, max atom move = 1 7.25562e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62517 | 0.62517 | 0.62517 | 0.0 | 83.63 Neigh | 0.024267 | 0.024267 | 0.024267 | 0.0 | 3.25 Comm | 0.023489 | 0.023489 | 0.023489 | 0.0 | 3.14 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00091076 | 0.00091076 | 0.00091076 | 0.0 | 0.12 Other | | 0.07356 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 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 : 1593200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593200 -410.34506 -410.34506 330.23157 214.30197 -230.6211 1007.0138 -410.34506 0 1593300 -410.34985 -410.34985 -2.1909251 -2.8329359 -2.371967 -1.3678723 -410.34985 0 1593400 -410.34987 -410.34987 -0.62208552 1.6303816 -2.2165472 -1.280091 -410.34987 0 1593500 -410.34987 -410.34987 -2.2194906 -1.6566897 -3.8320028 -1.1697793 -410.34987 0 1593600 -410.34987 -410.34987 -0.039213596 0.1669092 -0.26763616 -0.016913834 -410.34987 0 1593700 -410.34987 -410.34987 4.1222538e-05 0.00052979183 -0.00044781654 4.1692323e-05 -410.34987 0 1593800 -410.34987 -410.34987 -2.3720036e-06 -2.746732e-05 2.64079e-05 -6.0565912e-06 -410.34987 0 1593900 -410.34987 -410.34987 1.2217261e-06 1.2258431e-06 1.1648434e-06 1.2744918e-06 -410.34987 0 1593998 -410.34987 -410.34987 -9.2323071e-10 -3.3678824e-09 2.1895188e-09 -1.5913285e-09 -410.34987 0 Loop time of 0.703765 on 1 procs for 798 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.3450575 -410.349867572 -410.349867572 Force two-norm initial, final = 0.943814 4.5194e-12 Force max component initial, final = 0.86119 2.88104e-12 Final line search alpha, max atom move = 1 2.88104e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57628 | 0.57628 | 0.57628 | 0.0 | 81.89 Neigh | 0.036634 | 0.036634 | 0.036634 | 0.0 | 5.21 Comm | 0.022999 | 0.022999 | 0.022999 | 0.0 | 3.27 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.11 Other | | 0.06691 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3604 ave 3604 max 3604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 1593998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593998 -410.25341 -410.25341 381.51987 113.57341 -165.75914 1196.7454 -410.25341 0 1594000 -410.25388 -410.25388 35.662906 118.91963 146.49627 -158.42718 -410.25388 0 1594100 -410.26012 -410.26012 3.7421405 17.400307 -2.4913695 -3.6825164 -410.26012 0 1594200 -410.26014 -410.26014 3.737983 10.278365 -3.5304454 4.4660292 -410.26014 0 1594300 -410.26015 -410.26015 5.8139364 1.1326906 13.923156 2.3859625 -410.26015 0 1594400 -410.26015 -410.26015 -0.54180624 -1.0219129 0.69402655 -1.2975323 -410.26015 0 1594500 -410.26015 -410.26015 -0.20303977 0.13383396 -0.80847813 0.065524864 -410.26015 0 1594600 -410.26015 -410.26015 -0.12161111 -0.12933988 -0.28275986 0.047266399 -410.26015 0 1594700 -410.26015 -410.26015 -0.064614433 -0.097012334 -0.028308367 -0.068522598 -410.26015 0 1594800 -410.26015 -410.26015 9.1147586e-05 -0.00035396238 0.00061244867 1.4956469e-05 -410.26015 0 1594900 -410.26015 -410.26015 -2.6928319e-06 -2.458685e-06 -3.0666663e-06 -2.5531444e-06 -410.26015 0 1594987 -410.26015 -410.26015 7.2105306e-09 -2.2751926e-08 2.4888305e-09 4.1894687e-08 -410.26015 0 Loop time of 0.910846 on 1 procs for 989 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.253410195 -410.260152914 -410.260152914 Force two-norm initial, final = 1.09192 4.48873e-11 Force max component initial, final = 1.02372 3.58285e-11 Final line search alpha, max atom move = 1 3.58285e-11 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73051 | 0.73051 | 0.73051 | 0.0 | 80.20 Neigh | 0.063652 | 0.063652 | 0.063652 | 0.0 | 6.99 Comm | 0.029806 | 0.029806 | 0.029806 | 0.0 | 3.27 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.00098896 | 0.00098896 | 0.00098896 | 0.0 | 0.11 Other | | 0.08569 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 134 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1594987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594987 -410.15267 -410.15267 403.70122 18.613695 -103.02802 1295.518 -410.15267 0 1595000 -410.15952 -410.15952 -96.972688 -354.76539 -28.920881 92.768209 -410.15952 0 1595100 -410.16054 -410.16054 7.0723084 13.099479 9.1432118 -1.0257652 -410.16054 0 1595200 -410.16055 -410.16055 0.10068602 0.9366607 -3.2397953 2.6051926 -410.16055 0 1595300 -410.16055 -410.16055 1.9229606 1.9443306 0.79617431 3.0283768 -410.16055 0 1595400 -410.16055 -410.16055 -0.024281776 -0.082767008 -0.10655172 0.1164734 -410.16055 0 1595500 -410.16055 -410.16055 0.0066986541 0.034313503 -0.0028054434 -0.011412097 -410.16055 0 1595600 -410.16055 -410.16055 -3.747161e-05 -0.00022347419 1.9020237e-05 9.2039126e-05 -410.16055 0 1595700 -410.16055 -410.16055 9.6354679e-07 8.1138756e-07 1.185269e-08 2.0674001e-06 -410.16055 0 1595759 -410.16055 -410.16055 2.3741311e-08 4.767562e-08 2.5044899e-08 -1.4965857e-09 -410.16055 0 Loop time of 0.727589 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 = -410.152666994 -410.160552777 -410.160552777 Force two-norm initial, final = 1.17399 5.51863e-11 Force max component initial, final = 1.10855 4.08165e-11 Final line search alpha, max atom move = 1 4.08165e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59353 | 0.59353 | 0.59353 | 0.0 | 81.57 Neigh | 0.038597 | 0.038597 | 0.038597 | 0.0 | 5.30 Comm | 0.023506 | 0.023506 | 0.023506 | 0.0 | 3.23 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 0.12 Other | | 0.07093 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 81 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1595759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595759 -410.04891 -410.04891 420.96083 -42.665203 -44.427876 1349.9756 -410.04891 0 1595800 -410.05694 -410.05694 3.5661596 93.665882 -28.162551 -54.804852 -410.05694 0 1595900 -410.05729 -410.05729 -2.9898097 -6.8341533 -1.5221176 -0.6131581 -410.05729 0 1596000 -410.0573 -410.0573 -2.0371845 -2.4889489 -0.89617638 -2.7264281 -410.0573 0 1596100 -410.0573 -410.0573 0.24273996 0.35624066 0.28606823 0.085910987 -410.0573 0 1596200 -410.0573 -410.0573 0.0034392858 0.016318475 0.022368513 -0.02836913 -410.0573 0 1596300 -410.0573 -410.0573 0.00069609904 0.009761794 0.00057223687 -0.0082457338 -410.0573 0 1596400 -410.0573 -410.0573 0.00049290626 2.5315559e-05 -6.9463061e-05 0.0015228663 -410.0573 0 1596500 -410.0573 -410.0573 -2.2889172e-08 5.9872066e-06 -4.4882777e-07 -5.6070464e-06 -410.0573 0 1596554 -410.0573 -410.0573 -9.0731184e-10 2.7342503e-09 -1.599715e-09 -3.8564709e-09 -410.0573 0 Loop time of 0.686312 on 1 procs for 795 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.048909009 -410.057297289 -410.057297289 Force two-norm initial, final = 1.22134 9.63484e-12 Force max component initial, final = 1.15552 3.30026e-12 Final line search alpha, max atom move = 1 3.30026e-12 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56816 | 0.56816 | 0.56816 | 0.0 | 82.78 Neigh | 0.030137 | 0.030137 | 0.030137 | 0.0 | 4.39 Comm | 0.021923 | 0.021923 | 0.021923 | 0.0 | 3.19 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00077176 | 0.00077176 | 0.00077176 | 0.0 | 0.11 Other | | 0.06517 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 1596554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596554 -409.94819 -409.94819 437.61326 -65.260262 4.6404597 1373.4596 -409.94819 0 1596600 -409.95623 -409.95623 1.8880624 -13.054634 56.063278 -37.344456 -409.95623 0 1596700 -409.95651 -409.95651 -2.9585712 -5.6300703 -10.255475 7.0098314 -409.95651 0 1596800 -409.95651 -409.95651 -0.03952889 2.5895448 -0.83832744 -1.869804 -409.95651 0 1596900 -409.95651 -409.95651 -0.10090746 -0.42251409 -0.44668326 0.56647497 -409.95651 0 1597000 -409.95651 -409.95651 -0.054316025 0.043322081 -0.060677603 -0.14559255 -409.95651 0 1597100 -409.95651 -409.95651 -0.0061059679 -0.0088710294 -0.0040513243 -0.0053955499 -409.95651 0 1597200 -409.95651 -409.95651 -2.3420333e-05 -3.4612842e-05 -0.00029124453 0.00025559637 -409.95651 0 1597300 -409.95651 -409.95651 7.9270826e-08 -2.7079656e-06 2.1867712e-07 2.7271009e-06 -409.95651 0 1597400 -409.95651 -409.95651 7.4610378e-09 -7.6992003e-09 1.2029419e-08 1.8052895e-08 -409.95651 0 1597500 -409.95651 -409.95651 -1.6714199e-09 -1.612241e-09 -8.2179738e-10 -2.5802215e-09 -409.95651 0 1597503 -409.95651 -409.95651 -6.2716923e-09 -1.3461473e-08 -7.0497771e-09 1.6961732e-09 -409.95651 0 Loop time of 0.828531 on 1 procs for 949 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.948191814 -409.956512271 -409.956512271 Force two-norm initial, final = 1.24003 1.31944e-11 Force max component initial, final = 1.17603 1.15331e-11 Final line search alpha, max atom move = 1 1.15331e-11 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68514 | 0.68514 | 0.68514 | 0.0 | 82.69 Neigh | 0.03598 | 0.03598 | 0.03598 | 0.0 | 4.34 Comm | 0.026276 | 0.026276 | 0.026276 | 0.0 | 3.17 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.00091076 | 0.00091076 | 0.00091076 | 0.0 | 0.11 Other | | 0.08003 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3605 ave 3605 max 3605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1597503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597503 -409.85557 -409.85557 431.81955 -76.532467 32.815804 1339.1753 -409.85557 0 1597600 -409.8631 -409.8631 -2.2206529 -23.218071 6.8545437 9.7015687 -409.8631 0 1597700 -409.86313 -409.86313 2.3189588 0.69892645 4.3791212 1.8788289 -409.86313 0 1597800 -409.86313 -409.86313 0.011608664 0.045376225 0.052399086 -0.062949319 -409.86313 0 1597900 -409.86313 -409.86313 -9.0306903e-05 0.0094469052 -0.014184318 0.0044664925 -409.86313 0 1598000 -409.86313 -409.86313 -1.7597516e-05 -0.00017475851 0.00021805856 -9.6092602e-05 -409.86313 0 1598100 -409.86313 -409.86313 -2.9952141e-08 -8.1024692e-07 -6.9896985e-08 7.9028749e-07 -409.86313 0 1598200 -409.86313 -409.86313 1.4978366e-08 2.6202388e-08 1.0399793e-08 8.3329171e-09 -409.86313 0 1598202 -409.86313 -409.86313 2.6247472e-09 -4.6123131e-10 3.6685866e-09 4.6668864e-09 -409.86313 0 Loop time of 0.632413 on 1 procs for 699 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.855567639 -409.863127992 -409.863127992 Force two-norm initial, final = 1.20678 7.20442e-12 Force max component initial, final = 1.14709 3.99691e-12 Final line search alpha, max atom move = 1 3.99691e-12 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52443 | 0.52443 | 0.52443 | 0.0 | 82.93 Neigh | 0.025158 | 0.025158 | 0.025158 | 0.0 | 3.98 Comm | 0.020008 | 0.020008 | 0.020008 | 0.0 | 3.16 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 0.12 Other | | 0.06193 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3605 ave 3605 max 3605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 55 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 : 1598202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598202 -409.77357 -409.77357 385.84086 -105.80559 35.100242 1228.2279 -409.77357 0 1598300 -409.77969 -409.77969 1.1711996 -1.1070138 -4.0795138 8.7001263 -409.77969 0 1598400 -409.77975 -409.77975 -1.0016378 0.51658377 -0.8427665 -2.6787306 -409.77975 0 1598500 -409.77975 -409.77975 0.22111979 0.026331629 0.89926703 -0.26223929 -409.77975 0 1598600 -409.77975 -409.77975 -0.012240138 0.17822028 0.0060479633 -0.22098866 -409.77975 0 1598700 -409.77975 -409.77975 0.00089090199 0.00015075778 0.0017922151 0.00072973308 -409.77975 0 1598800 -409.77975 -409.77975 1.4670905e-07 1.5852657e-06 8.115708e-07 -1.9567094e-06 -409.77975 0 1598900 -409.77975 -409.77975 7.5822606e-09 1.9470142e-08 1.2843724e-09 1.9922675e-09 -409.77975 0 1598946 -409.77975 -409.77975 2.139083e-09 3.8400483e-09 3.496738e-09 -9.1953725e-10 -409.77975 0 Loop time of 0.66686 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 = -409.773568977 -409.779746542 -409.779746542 Force two-norm initial, final = 1.10731 5.23627e-12 Force max component initial, final = 1.05245 3.29213e-12 Final line search alpha, max atom move = 1 3.29213e-12 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54465 | 0.54465 | 0.54465 | 0.0 | 81.67 Neigh | 0.035246 | 0.035246 | 0.035246 | 0.0 | 5.29 Comm | 0.02154 | 0.02154 | 0.02154 | 0.0 | 3.23 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.11 Other | | 0.06453 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 1598946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598946 -409.70231 -409.70231 314.37025 -142.83624 23.324173 1062.6228 -409.70231 0 1599000 -409.7068 -409.7068 -5.580351 3.9236924 -6.2656688 -14.399077 -409.7068 0 1599100 -409.7069 -409.7069 -0.10575955 0.59016392 0.46713186 -1.3745744 -409.7069 0 1599200 -409.7069 -409.7069 -0.3110383 -1.4257135 -0.25171697 0.74431559 -409.7069 0 1599300 -409.7069 -409.7069 -6.2154387e-07 -6.5752872e-05 0.00015522864 -9.1340404e-05 -409.7069 0 1599400 -409.7069 -409.7069 7.9723337e-08 2.8978936e-06 -2.6454995e-06 -1.3224088e-08 -409.7069 0 1599477 -409.7069 -409.7069 -5.0411844e-09 9.9130671e-09 -1.9829748e-09 -2.3053646e-08 -409.7069 0 Loop time of 0.485202 on 1 procs for 531 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.702311191 -409.706899903 -409.706899903 Force two-norm initial, final = 0.962271 3.82159e-11 Force max component initial, final = 0.910849 1.97585e-11 Final line search alpha, max atom move = 1 1.97585e-11 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39609 | 0.39609 | 0.39609 | 0.0 | 81.63 Neigh | 0.025881 | 0.025881 | 0.025881 | 0.0 | 5.33 Comm | 0.015738 | 0.015738 | 0.015738 | 0.0 | 3.24 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.11 Other | | 0.04686 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1599477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599477 -409.64126 -409.64126 251.91803 -143.6351 14.92876 884.46044 -409.64126 0 1599500 -409.64418 -409.64418 -20.663335 -15.889809 -56.517944 10.417749 -409.64418 0 1599600 -409.64446 -409.64446 0.78260108 4.8633545 3.9153329 -6.4308841 -409.64446 0 1599700 -409.64446 -409.64446 -0.013816236 0.0024223186 0.0042973441 -0.048168372 -409.64446 0 1599800 -409.64446 -409.64446 -0.0017966101 0.0066042734 -0.011894018 -0.00010008525 -409.64446 0 1599900 -409.64446 -409.64446 -1.1414899e-05 -1.1086693e-05 -1.0812536e-05 -1.2345469e-05 -409.64446 0 1600000 -409.64446 -409.64446 3.2443347e-08 7.3956777e-09 7.5924299e-08 1.4010063e-08 -409.64446 0 1600003 -409.64446 -409.64446 -4.7108782e-09 -4.7590329e-12 -9.4148047e-09 -4.7130709e-09 -409.64446 0 Loop time of 0.454664 on 1 procs for 526 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 = -409.641264108 -409.644464919 -409.644464919 Force two-norm initial, final = 0.804229 1.24709e-11 Force max component initial, final = 0.758344 8.07391e-12 Final line search alpha, max atom move = 1 8.07391e-12 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37139 | 0.37139 | 0.37139 | 0.0 | 81.68 Neigh | 0.024362 | 0.024362 | 0.024362 | 0.0 | 5.36 Comm | 0.014934 | 0.014934 | 0.014934 | 0.0 | 3.28 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.03 Modify | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 0.11 Other | | 0.04335 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 55 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1600003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600003 -409.59054 -409.59054 210.56014 -95.548421 15.002269 712.22657 -409.59054 0 1600100 -409.59264 -409.59264 -3.439675 -5.1895391 -3.1773655 -1.9521204 -409.59264 0 1600200 -409.59265 -409.59265 0.68494354 0.82499118 1.9750326 -0.74519317 -409.59265 0 1600300 -409.59265 -409.59265 0.49055018 0.92043105 0.14333237 0.40788713 -409.59265 0 1600400 -409.59265 -409.59265 -0.01053912 -0.013263794 -0.021592504 0.0032389379 -409.59265 0 1600500 -409.59265 -409.59265 -7.8298674e-05 -0.00053724354 -0.00031975822 0.00062210573 -409.59265 0 1600600 -409.59265 -409.59265 -1.4870935e-06 -8.0527365e-07 -2.1430637e-06 -1.5129432e-06 -409.59265 0 1600700 -409.59265 -409.59265 -4.4086534e-08 -1.9732357e-07 -6.1909422e-08 1.2697339e-07 -409.59265 0 1600759 -409.59265 -409.59265 -1.4177169e-09 -5.2292869e-09 -9.4770178e-10 1.9238379e-09 -409.59265 0 Loop time of 0.688832 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 = -409.590535292 -409.592646162 -409.592646162 Force two-norm initial, final = 0.645791 6.31952e-12 Force max component initial, final = 0.610809 4.48593e-12 Final line search alpha, max atom move = 1 4.48593e-12 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56835 | 0.56835 | 0.56835 | 0.0 | 82.51 Neigh | 0.028476 | 0.028476 | 0.028476 | 0.0 | 4.13 Comm | 0.022333 | 0.022333 | 0.022333 | 0.0 | 3.24 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.11 Other | | 0.06875 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15597 ave 15597 max 15597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15597 Ave neighs/atom = 134.457 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 : 1600759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600759 -409.55083 -409.55083 175.44022 -32.059963 16.565259 541.81537 -409.55083 0 1600800 -409.55204 -409.55204 -45.884134 -52.340104 7.4994327 -92.81173 -409.55204 0 1600900 -409.55208 -409.55208 -0.0026230438 -0.073002534 -0.1076974 0.1728308 -409.55208 0 1601000 -409.55208 -409.55208 -0.077045584 -0.024139519 -0.097704274 -0.10929296 -409.55208 0 1601006 -409.55208 -409.55208 -0.0025396921 0.038092991 -0.012550948 -0.03316112 -409.55208 0 Loop time of 0.223609 on 1 procs for 247 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.550825972 -409.55208216 -409.55208216 Force two-norm initial, final = 0.488779 5.61696e-05 Force max component initial, final = 0.464754 3.26817e-05 Final line search alpha, max atom move = 1 3.26817e-05 Iterations, force evaluations = 247 494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17593 | 0.17593 | 0.17593 | 0.0 | 78.68 Neigh | 0.019022 | 0.019022 | 0.019022 | 0.0 | 8.51 Comm | 0.0076153 | 0.0076153 | 0.0076153 | 0.0 | 3.41 Output | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.03 Modify | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.12 Other | | 0.02071 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1601006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601006 -409.52309 -409.52309 128.52504 6.6314281 12.387902 366.55579 -409.52309 0 1601100 -409.52369 -409.52369 2.4005185 0.12933076 3.6322158 3.4400091 -409.52369 0 1601200 -409.52369 -409.52369 1.5712308 1.8852969 0.6049786 2.2234168 -409.52369 0 1601300 -409.52369 -409.52369 0.78565136 2.2182844 0.49391455 -0.35524485 -409.52369 0 1601400 -409.52369 -409.52369 0.97696753 0.50453626 1.2855902 1.1407761 -409.52369 0 1601500 -409.52369 -409.52369 -0.14208399 0.022418689 -0.073481962 -0.37518871 -409.52369 0 1601600 -409.52369 -409.52369 -0.0059462206 -0.0086069978 -0.020481012 0.011249348 -409.52369 0 1601700 -409.52369 -409.52369 0.0070880811 0.0074304956 0.012316753 0.001516995 -409.52369 0 1601800 -409.52369 -409.52369 1.0154044e-07 6.3831429e-07 -5.5763009e-07 2.2393713e-07 -409.52369 0 1601802 -409.52369 -409.52369 7.7513721e-07 9.0949803e-07 8.351682e-07 5.8074539e-07 -409.52369 0 Loop time of 0.667905 on 1 procs for 796 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 = -409.523087988 -409.523687119 -409.523687119 Force two-norm initial, final = 0.330787 2.05802e-09 Force max component initial, final = 0.314473 7.80369e-10 Final line search alpha, max atom move = 1 7.80369e-10 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56592 | 0.56592 | 0.56592 | 0.0 | 84.73 Neigh | 0.01327 | 0.01327 | 0.01327 | 0.0 | 1.99 Comm | 0.020522 | 0.020522 | 0.020522 | 0.0 | 3.07 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.03 Modify | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 0.12 Other | | 0.06718 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3596 ave 3596 max 3596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 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 : 1601802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601802 -409.5084 -409.5084 68.271366 14.787465 1.9027017 188.12393 -409.5084 0 1601900 -409.50857 -409.50857 -2.4769383 -4.0788413 -3.1677081 -0.18426538 -409.50857 0 1602000 -409.50857 -409.50857 0.00010121484 -0.051033872 0.10290527 -0.051567759 -409.50857 0 1602100 -409.50857 -409.50857 0.011990062 0.0038758919 -0.0056276934 0.037721986 -409.50857 0 1602200 -409.50857 -409.50857 -6.4769865e-05 -6.3519114e-05 -6.3340726e-05 -6.7449753e-05 -409.50857 0 1602262 -409.50857 -409.50857 8.2853372e-09 -2.8506511e-08 4.0152848e-08 1.3209675e-08 -409.50857 0 Loop time of 0.401489 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 = -409.508396875 -409.508566787 -409.508566787 Force two-norm initial, final = 0.170711 4.78659e-11 Force max component initial, final = 0.161414 3.44543e-11 Final line search alpha, max atom move = 1 3.44543e-11 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33577 | 0.33577 | 0.33577 | 0.0 | 83.63 Neigh | 0.012594 | 0.012594 | 0.012594 | 0.0 | 3.14 Comm | 0.012577 | 0.012577 | 0.012577 | 0.0 | 3.13 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.12 Other | | 0.03999 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3596 ave 3596 max 3596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1602262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602262 -409.50757 -409.50757 4.695284 13.410381 -11.948502 12.623973 -409.50757 0 1602300 -409.50758 -409.50758 -0.75782228 -2.5755733 2.5651684 -2.2630619 -409.50758 0 1602400 -409.50758 -409.50758 0.17721588 0.52096633 0.53791706 -0.52723577 -409.50758 0 1602500 -409.50758 -409.50758 0.036005008 0.06640159 -0.013257407 0.054870841 -409.50758 0 1602600 -409.50758 -409.50758 0.036417476 -0.026287211 0.0070916429 0.12844799 -409.50758 0 1602700 -409.50758 -409.50758 0.00058080305 -0.0034077617 0.005340794 -0.00019062307 -409.50758 0 1602800 -409.50758 -409.50758 7.0188165e-08 -2.0057326e-07 7.6520151e-07 -3.5406375e-07 -409.50758 0 1602900 -409.50758 -409.50758 6.7394789e-09 1.7802906e-08 6.8255736e-09 -4.4100432e-09 -409.50758 0 1602939 -409.50758 -409.50758 -4.7181862e-10 -2.1795166e-09 -1.9552284e-09 2.7192891e-09 -409.50758 0 Loop time of 0.544692 on 1 procs for 677 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.507573623 -409.50758373 -409.50758373 Force two-norm initial, final = 0.0231985 7.35494e-12 Force max component initial, final = 0.0115071 2.33336e-12 Final line search alpha, max atom move = 1 2.33336e-12 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47132 | 0.47132 | 0.47132 | 0.0 | 86.53 Neigh | 0.00094485 | 0.00094485 | 0.00094485 | 0.0 | 0.17 Comm | 0.016645 | 0.016645 | 0.016645 | 0.0 | 3.06 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.03 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.12 Other | | 0.055 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1602939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602939 -409.52056 -409.52056 -58.76337 9.0052559 -26.019218 -159.27615 -409.52056 0 1603000 -409.52068 -409.52068 2.3033586 0.62555009 3.8680185 2.4165072 -409.52068 0 1603100 -409.52068 -409.52068 -0.89051625 0.44538693 -1.0122938 -2.1046419 -409.52068 0 1603200 -409.52068 -409.52068 -0.54780375 -0.89466809 -0.3390306 -0.40971255 -409.52068 0 1603300 -409.52069 -409.52069 -0.027282319 -2.0326718 0.33378189 1.6170429 -409.52069 0 1603400 -409.52069 -409.52069 -0.010293684 -0.20400411 -0.09005611 0.26317917 -409.52069 0 1603500 -409.52069 -409.52069 -0.0090913161 -0.022414591 -0.014325215 0.0094658574 -409.52069 0 1603506 -409.52069 -409.52069 -0.03071892 -0.020020693 -0.035234436 -0.036901631 -409.52069 0 Loop time of 0.481461 on 1 procs for 567 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.520557283 -409.520685262 -409.520685262 Force two-norm initial, final = 0.146229 5.12535e-05 Force max component initial, final = 0.136672 3.16644e-05 Final line search alpha, max atom move = 1 3.16644e-05 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40984 | 0.40984 | 0.40984 | 0.0 | 85.12 Neigh | 0.0076046 | 0.0076046 | 0.0076046 | 0.0 | 1.58 Comm | 0.014801 | 0.014801 | 0.014801 | 0.0 | 3.07 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.03 Modify | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.12 Other | | 0.0485 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3596 ave 3596 max 3596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 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 : 1603506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603506 -409.5464 -409.5464 -120.15636 7.0054998 -37.278242 -330.19633 -409.5464 0 1603600 -409.54691 -409.54691 1.8492833 -2.6636119 8.0718914 0.13957054 -409.54691 0 1603700 -409.54691 -409.54691 2.2849395 3.7133628 3.8943937 -0.752938 -409.54691 0 1603800 -409.54691 -409.54691 0.53841653 -0.50782316 1.6533087 0.46976406 -409.54691 0 1603900 -409.54691 -409.54691 0.39810175 0.30037103 0.43123449 0.46269973 -409.54691 0 1604000 -409.54691 -409.54691 0.0011909174 -0.0026600144 -0.0046633455 0.010896112 -409.54691 0 1604100 -409.54691 -409.54691 1.112572e-05 0.0001602336 -1.7238095e-05 -0.00010961834 -409.54691 0 1604200 -409.54691 -409.54691 6.5842766e-07 -3.120029e-06 4.9382777e-06 1.5703434e-07 -409.54691 0 1604300 -409.54691 -409.54691 -1.0957958e-10 5.301012e-09 1.349349e-08 -1.9123241e-08 -409.54691 0 1604317 -409.54691 -409.54691 -1.2930794e-08 -1.42389e-08 -1.2788609e-08 -1.1764873e-08 -409.54691 0 Loop time of 0.709705 on 1 procs for 811 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 = -409.546395141 -409.546909669 -409.546909669 Force two-norm initial, final = 0.299593 2.18883e-11 Force max component initial, final = 0.283318 1.22157e-11 Final line search alpha, max atom move = 1 1.22157e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59695 | 0.59695 | 0.59695 | 0.0 | 84.11 Neigh | 0.018043 | 0.018043 | 0.018043 | 0.0 | 2.54 Comm | 0.022113 | 0.022113 | 0.022113 | 0.0 | 3.12 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00083923 | 0.00083923 | 0.00083923 | 0.0 | 0.12 Other | | 0.07162 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 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 : 1604317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604317 -409.58404 -409.58404 -170.69331 30.679105 -41.957124 -500.80192 -409.58404 0 1604400 -409.58518 -409.58518 -0.5034574 -1.5154762 -0.59582186 0.60092583 -409.58518 0 1604500 -409.58519 -409.58519 -0.58742926 1.3811042 -0.52906167 -2.6143303 -409.58519 0 1604600 -409.58519 -409.58519 -0.058212219 -0.051611741 -0.050361523 -0.072663394 -409.58519 0 1604700 -409.58519 -409.58519 -0.001623011 -0.003754512 -0.0049732704 0.0038587494 -409.58519 0 1604800 -409.58519 -409.58519 -2.2082551e-07 -1.9591269e-05 1.811941e-05 8.0938246e-07 -409.58519 0 1604900 -409.58519 -409.58519 -9.1043245e-09 -1.016207e-08 -1.101389e-08 -6.1370131e-09 -409.58519 0 1604943 -409.58519 -409.58519 -3.010306e-09 2.3768162e-09 -9.1234759e-09 -2.2842584e-09 -409.58519 0 Loop time of 0.532051 on 1 procs for 626 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.584038882 -409.585186367 -409.585186367 Force two-norm initial, final = 0.452546 9.85746e-12 Force max component initial, final = 0.429653 7.82622e-12 Final line search alpha, max atom move = 1 7.82622e-12 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44427 | 0.44427 | 0.44427 | 0.0 | 83.50 Neigh | 0.016754 | 0.016754 | 0.016754 | 0.0 | 3.15 Comm | 0.017137 | 0.017137 | 0.017137 | 0.0 | 3.22 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.11 Other | | 0.05317 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 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 : 1604943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604943 -409.63294 -409.63294 -211.02098 79.887282 -39.032035 -673.91819 -409.63294 0 1605000 -409.63493 -409.63493 -11.0368 -0.38958695 3.7589931 -36.479806 -409.63493 0 1605100 -409.63497 -409.63497 0.57575438 -0.49650519 1.1396258 1.0841426 -409.63497 0 1605200 -409.63497 -409.63497 -0.95421598 -1.8321391 -0.040699488 -0.98980938 -409.63497 0 1605300 -409.63497 -409.63497 -0.046723593 -0.19046308 -0.053142929 0.10343523 -409.63497 0 1605400 -409.63497 -409.63497 -0.014103233 -0.013323881 -0.015796919 -0.013188899 -409.63497 0 1605437 -409.63497 -409.63497 0.00071272014 -0.00066452814 -0.0010012675 0.003803956 -409.63497 0 Loop time of 0.431534 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 = -409.63294455 -409.634967206 -409.634967206 Force two-norm initial, final = 0.608939 1.03812e-05 Force max component initial, final = 0.578078 3.26317e-06 Final line search alpha, max atom move = 1 3.26317e-06 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35295 | 0.35295 | 0.35295 | 0.0 | 81.79 Neigh | 0.022027 | 0.022027 | 0.022027 | 0.0 | 5.10 Comm | 0.014096 | 0.014096 | 0.014096 | 0.0 | 3.27 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.12 Other | | 0.04186 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 1605437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605437 -409.69311 -409.69311 -253.71365 121.35559 -33.683802 -848.81274 -409.69311 0 1605500 -409.69615 -409.69615 22.530768 -11.526341 24.66571 54.452935 -409.69615 0 1605600 -409.69627 -409.69627 -5.9318494 -4.5414457 -7.1148166 -6.1392858 -409.69627 0 1605700 -409.69627 -409.69627 -1.6188334 -0.67625612 -1.8895862 -2.2906577 -409.69627 0 1605800 -409.69627 -409.69627 0.0017078454 0.12885813 -0.14852878 0.024794187 -409.69627 0 1605900 -409.69627 -409.69627 0.032816809 0.020318661 0.046696912 0.031434853 -409.69627 0 1606000 -409.69627 -409.69627 -1.3443698e-05 -2.676194e-05 1.0622604e-05 -2.4191759e-05 -409.69627 0 1606100 -409.69627 -409.69627 -9.5774947e-07 -1.0109232e-05 8.0576196e-06 -8.2163621e-07 -409.69627 0 1606175 -409.69627 -409.69627 -1.1425007e-07 1.0916314e-07 -4.9899021e-08 -4.0201432e-07 -409.69627 0 Loop time of 0.641318 on 1 procs for 738 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.693112074 -409.696274192 -409.696274192 Force two-norm initial, final = 0.76683 3.65251e-10 Force max component initial, final = 0.727945 3.44804e-10 Final line search alpha, max atom move = 1 3.44804e-10 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51057 | 0.51057 | 0.51057 | 0.0 | 79.61 Neigh | 0.047632 | 0.047632 | 0.047632 | 0.0 | 7.43 Comm | 0.021514 | 0.021514 | 0.021514 | 0.0 | 3.35 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.11 Other | | 0.06072 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 114 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1606175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606175 -409.765 -409.765 -308.82145 123.06984 -33.943796 -1015.5904 -409.765 0 1606200 -409.76916 -409.76916 13.334473 -91.549043 -3.4674673 135.01993 -409.76916 0 1606300 -409.76954 -409.76954 2.8657105 17.710226 1.8494247 -10.962519 -409.76954 0 1606400 -409.76955 -409.76955 -0.097845806 0.31842828 1.084592 -1.6965577 -409.76955 0 1606500 -409.76955 -409.76955 -0.038291068 -0.025617825 -0.045023848 -0.044231532 -409.76955 0 1606600 -409.76955 -409.76955 3.7734924e-05 0.00028059448 0.00024055652 -0.00040794623 -409.76955 0 1606700 -409.76955 -409.76955 8.5083539e-06 4.9922842e-05 -4.7583784e-05 2.3186004e-05 -409.76955 0 1606800 -409.76955 -409.76955 -2.4229334e-08 -2.5895621e-08 -1.1691672e-07 7.0124334e-08 -409.76955 0 1606887 -409.76955 -409.76955 -1.0991113e-09 -3.3233128e-09 3.449386e-10 -3.1895972e-10 -409.76955 0 Loop time of 0.605178 on 1 procs for 712 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 = -409.765001861 -409.76954988 -409.76954988 Force two-norm initial, final = 0.914217 3.99088e-12 Force max component initial, final = 0.87075 2.84801e-12 Final line search alpha, max atom move = 1 2.84801e-12 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48867 | 0.48867 | 0.48867 | 0.0 | 80.75 Neigh | 0.037618 | 0.037618 | 0.037618 | 0.0 | 6.22 Comm | 0.019908 | 0.019908 | 0.019908 | 0.0 | 3.29 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00067568 | 0.00067568 | 0.00067568 | 0.0 | 0.11 Other | | 0.05817 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 1606887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606887 -409.84924 -409.84924 -369.78342 88.320121 -39.82446 -1157.8459 -409.84924 0 1606900 -409.8542 -409.8542 31.369907 -105.04216 160.18808 38.963799 -409.8542 0 1607000 -409.85527 -409.85527 13.083386 -12.825656 26.068503 26.00731 -409.85527 0 1607100 -409.85528 -409.85528 -0.28155291 1.4324032 0.31902745 -2.5960893 -409.85528 0 1607200 -409.85528 -409.85528 1.3067738 1.377611 1.3700932 1.1726172 -409.85528 0 1607300 -409.85528 -409.85528 0.0086071343 -0.0023124246 0.00532665 0.022807177 -409.85528 0 1607400 -409.85528 -409.85528 0.0018873947 0.00070186777 0.0026298747 0.0023304416 -409.85528 0 1607500 -409.85528 -409.85528 1.4660693e-05 -1.4946725e-05 3.7798166e-06 5.5148987e-05 -409.85528 0 1607600 -409.85528 -409.85528 -1.7378589e-08 1.5893488e-07 -5.669895e-08 -1.543717e-07 -409.85528 0 1607668 -409.85528 -409.85528 -6.3053404e-09 -3.2325296e-09 -2.4679837e-09 -1.3215508e-08 -409.85528 0 Loop time of 0.685402 on 1 procs for 781 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.849237532 -409.855278462 -409.855278462 Force two-norm initial, final = 1.03879 2.02283e-11 Force max component initial, final = 0.992408 1.13288e-11 Final line search alpha, max atom move = 1 1.13288e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55773 | 0.55773 | 0.55773 | 0.0 | 81.37 Neigh | 0.037041 | 0.037041 | 0.037041 | 0.0 | 5.40 Comm | 0.022524 | 0.022524 | 0.022524 | 0.0 | 3.29 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.03 Modify | 0.0007987 | 0.0007987 | 0.0007987 | 0.0 | 0.12 Other | | 0.06711 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 1607668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607668 -409.94579 -409.94579 -414.66875 51.975206 -38.542885 -1257.4386 -409.94579 0 1607700 -409.95269 -409.95269 135.75404 159.43138 33.967014 213.86373 -409.95269 0 1607800 -409.95313 -409.95313 2.6512841 7.9502248 -1.9524164 1.9560438 -409.95313 0 1607900 -409.95314 -409.95314 2.7642238 3.2464773 3.4853522 1.5608418 -409.95314 0 1608000 -409.95314 -409.95314 -0.17621278 -0.51968118 -0.17736141 0.16840426 -409.95314 0 1608100 -409.95314 -409.95314 -0.006318323 0.051044298 -0.067756048 -0.0022432186 -409.95314 0 1608200 -409.95314 -409.95314 -0.0018188415 -0.0016568359 -0.0024135301 -0.0013861584 -409.95314 0 1608300 -409.95314 -409.95314 -7.6799261e-06 1.1827539e-05 -2.585944e-06 -3.2281373e-05 -409.95314 0 1608400 -409.95314 -409.95314 7.9016453e-09 -2.2012247e-08 4.260035e-08 3.1168333e-09 -409.95314 0 1608418 -409.95314 -409.95314 3.8584321e-08 3.3847197e-08 1.2627036e-07 -4.4364593e-08 -409.95314 0 Loop time of 0.643082 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 = -409.945790838 -409.953139005 -409.953139005 Force two-norm initial, final = 1.12772 1.18566e-10 Force max component initial, final = 1.07738 1.08149e-10 Final line search alpha, max atom move = 1 1.08149e-10 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52564 | 0.52564 | 0.52564 | 0.0 | 81.74 Neigh | 0.032572 | 0.032572 | 0.032572 | 0.0 | 5.06 Comm | 0.020914 | 0.020914 | 0.020914 | 0.0 | 3.25 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.03 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.13 Other | | 0.06297 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 1608418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608418 -410.05275 -410.05275 -427.10337 33.601979 -15.642996 -1299.2691 -410.05275 0 1608500 -410.06086 -410.06086 25.821155 95.259552 -18.440367 0.64427869 -410.06086 0 1608600 -410.06088 -410.06088 0.42307485 0.19397124 1.4242656 -0.34901231 -410.06088 0 1608700 -410.06088 -410.06088 0.18409596 0.5607931 -0.18252822 0.17402301 -410.06088 0 1608800 -410.06088 -410.06088 -0.89822303 0.47707065 -4.4659453 1.2942056 -410.06088 0 1608900 -410.06088 -410.06088 -0.028745251 0.029290493 -0.021930136 -0.093596111 -410.06088 0 1609000 -410.06088 -410.06088 -9.434288e-05 4.5303662e-05 -0.00015252374 -0.00017580856 -410.06088 0 1609100 -410.06088 -410.06088 -1.7331873e-05 -7.0278457e-05 4.7329735e-05 -2.9046896e-05 -410.06088 0 1609189 -410.06088 -410.06088 -3.0180821e-08 -1.0831279e-08 -2.59793e-08 -5.3731883e-08 -410.06088 0 Loop time of 0.629115 on 1 procs for 771 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.052746477 -410.060882025 -410.060882025 Force two-norm initial, final = 1.16685 1.31949e-10 Force max component initial, final = 1.11278 4.60281e-11 Final line search alpha, max atom move = 1 4.60281e-11 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.517 | 0.517 | 0.517 | 0.0 | 82.18 Neigh | 0.030241 | 0.030241 | 0.030241 | 0.0 | 4.81 Comm | 0.020542 | 0.020542 | 0.020542 | 0.0 | 3.27 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00075769 | 0.00075769 | 0.00075769 | 0.0 | 0.12 Other | | 0.06044 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 1609189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609189 -410.16558 -410.16558 -406.90792 22.874159 30.75572 -1274.3536 -410.16558 0 1609200 -410.17238 -410.17238 85.174341 105.21842 64.647506 85.657095 -410.17238 0 1609300 -410.17372 -410.17372 3.9268598 7.1484475 0.6323681 3.9997636 -410.17372 0 1609400 -410.17375 -410.17375 3.7688428 1.0909446 4.1856834 6.0299006 -410.17375 0 1609500 -410.17375 -410.17375 -0.4921772 0.22710442 -1.5106153 -0.19302073 -410.17375 0 1609600 -410.17375 -410.17375 0.065696008 0.22393026 -0.08072136 0.053879126 -410.17375 0 1609700 -410.17375 -410.17375 0.00016167908 0.0001672177 0.00039307411 -7.5254558e-05 -410.17375 0 1609800 -410.17375 -410.17375 0.00020888106 0.00025788338 0.00014039964 0.00022836018 -410.17375 0 1609900 -410.17375 -410.17375 -3.8881119e-08 -5.5579077e-07 -6.0256983e-07 1.0417172e-06 -410.17375 0 1610000 -410.17375 -410.17375 6.7278351e-09 3.2336247e-08 1.527941e-08 -2.7432152e-08 -410.17375 0 1610009 -410.17375 -410.17375 -3.7940302e-08 -5.8869968e-08 -1.876933e-08 -3.6181609e-08 -410.17375 0 Loop time of 0.701756 on 1 procs for 820 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 = -410.165577709 -410.173748872 -410.173748872 Force two-norm initial, final = 1.14772 6.13803e-11 Force max component initial, final = 1.09102 5.03725e-11 Final line search alpha, max atom move = 1 5.03725e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58043 | 0.58043 | 0.58043 | 0.0 | 82.71 Neigh | 0.02754 | 0.02754 | 0.02754 | 0.0 | 3.92 Comm | 0.022891 | 0.022891 | 0.022891 | 0.0 | 3.26 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00084877 | 0.00084877 | 0.00084877 | 0.0 | 0.12 Other | | 0.06988 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1610009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610009 -410.27744 -410.27744 -363.1647 -1.4084974 92.205077 -1180.2907 -410.27744 0 1610100 -410.28469 -410.28469 -19.166597 -12.789189 -7.8266088 -36.883993 -410.28469 0 1610200 -410.28476 -410.28476 -9.5559835 -4.4787198 -9.5569745 -14.632256 -410.28476 0 1610300 -410.28479 -410.28479 -6.2765321 -5.4571743 -2.4821543 -10.890268 -410.28479 0 1610400 -410.28482 -410.28482 -0.15123518 -3.152206 -4.2596328 6.9581332 -410.28482 0 1610500 -410.28482 -410.28482 -0.0034123813 0.08522811 -0.093353125 -0.002112129 -410.28482 0 1610600 -410.28482 -410.28482 0.00051375969 0.0073828458 -0.0040310595 -0.0018105072 -410.28482 0 1610700 -410.28482 -410.28482 -0.0019877798 0.00058134542 0.001792195 -0.0083368797 -410.28482 0 1610800 -410.28482 -410.28482 1.4853036e-07 3.5963113e-08 1.4416464e-07 2.6546334e-07 -410.28482 0 1610900 -410.28482 -410.28482 9.5718051e-10 4.3753659e-08 3.3203038e-09 -4.4202421e-08 -410.28482 0 1610997 -410.28482 -410.28482 7.3255148e-09 -3.6486132e-09 9.3023055e-09 1.6322852e-08 -410.28482 0 Loop time of 0.885233 on 1 procs for 988 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.277444553 -410.284823668 -410.284823668 Force two-norm initial, final = 1.06907 1.64974e-11 Force max component initial, final = 1.01013 1.39731e-11 Final line search alpha, max atom move = 1 1.39731e-11 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68588 | 0.68588 | 0.68588 | 0.0 | 77.48 Neigh | 0.085263 | 0.085263 | 0.085263 | 0.0 | 9.63 Comm | 0.03051 | 0.03051 | 0.03051 | 0.0 | 3.45 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.02 Modify | 0.00095797 | 0.00095797 | 0.00095797 | 0.0 | 0.11 Other | | 0.08243 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 Neighbor list builds = 192 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 : 1610997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610997 -410.38015 -410.38015 -304.17232 -49.9464 159.16174 -1021.7323 -410.38015 0 1611000 -410.38171 -410.38171 556.90633 455.07078 -492.85813 1708.5064 -410.38171 0 1611100 -410.386 -410.386 7.3948775 0.017623257 9.7857541 12.381255 -410.386 0 1611200 -410.38601 -410.38601 -3.2557735 -6.9090621 -1.4371945 -1.4210639 -410.38601 0 1611300 -410.38601 -410.38601 -1.0137841 -1.7003133 -0.31239818 -1.0286409 -410.38601 0 1611400 -410.38601 -410.38601 -0.07514248 -0.069001878 -0.089372557 -0.067053005 -410.38601 0 1611500 -410.38601 -410.38601 -5.100225e-05 0.00026115802 0.00057649118 -0.00099065595 -410.38601 0 1611600 -410.38601 -410.38601 -5.9626377e-06 -2.7476493e-05 9.0729939e-06 5.1558579e-07 -410.38601 0 1611700 -410.38601 -410.38601 -1.5295024e-07 1.0922343e-06 -1.9876063e-06 4.3652127e-07 -410.38601 0 1611787 -410.38601 -410.38601 1.4290999e-09 1.4994772e-08 1.8117368e-09 -1.2519209e-08 -410.38601 0 Loop time of 0.654923 on 1 procs for 790 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.380154204 -410.386010451 -410.386010451 Force two-norm initial, final = 0.937322 1.97404e-11 Force max component initial, final = 0.874169 1.28245e-11 Final line search alpha, max atom move = 1 1.28245e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53866 | 0.53866 | 0.53866 | 0.0 | 82.25 Neigh | 0.029085 | 0.029085 | 0.029085 | 0.0 | 4.44 Comm | 0.021578 | 0.021578 | 0.021578 | 0.0 | 3.29 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00083041 | 0.00083041 | 0.00083041 | 0.0 | 0.13 Other | | 0.06461 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1611787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611787 -410.46548 -410.46548 -235.07154 -120.26702 223.76797 -808.71557 -410.46548 0 1611800 -410.46881 -410.46881 -42.512693 2.1504545 7.5680405 -137.25657 -410.46881 0 1611900 -410.46937 -410.46937 -5.4482285 -8.2327475 -4.2875701 -3.8243677 -410.46937 0 1612000 -410.46937 -410.46937 -2.1715627 -2.7677182 -2.0629438 -1.6840261 -410.46937 0 1612100 -410.46937 -410.46937 -2.0873322 -1.6731751 -1.9165539 -2.6722677 -410.46937 0 1612200 -410.46938 -410.46938 0.045658694 0.030833762 0.05435757 0.05178475 -410.46938 0 1612300 -410.46938 -410.46938 0.00033345223 0.062532605 -0.069029119 0.0074968705 -410.46938 0 1612400 -410.46938 -410.46938 3.6296623e-05 3.7797204e-05 3.7969321e-05 3.3123343e-05 -410.46938 0 1612428 -410.46938 -410.46938 1.0254385e-06 7.6229222e-07 5.8648375e-07 1.7275397e-06 -410.46938 0 Loop time of 0.541668 on 1 procs for 641 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.465480083 -410.469376093 -410.469376093 Force two-norm initial, final = 0.767508 1.14179e-08 Force max component initial, final = 0.691751 3.07065e-09 Final line search alpha, max atom move = 1 3.07065e-09 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44333 | 0.44333 | 0.44333 | 0.0 | 81.85 Neigh | 0.026596 | 0.026596 | 0.026596 | 0.0 | 4.91 Comm | 0.01776 | 0.01776 | 0.01776 | 0.0 | 3.28 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 0.11 Other | | 0.05325 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 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 : 1612428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612428 -410.52674 -410.52674 -159.50879 -201.71799 280.05841 -556.86678 -410.52674 0 1612500 -410.52867 -410.52867 6.0393103 8.0505492 -4.8536515 14.921033 -410.52867 0 1612600 -410.52869 -410.52869 7.4315684 3.803644 12.685985 5.8050758 -410.52869 0 1612700 -410.52872 -410.52872 0.9260624 1.8318727 0.00054150622 0.94577299 -410.52872 0 1612800 -410.52872 -410.52872 -1.9057603 0.03071686 -2.6112163 -3.1367814 -410.52872 0 1612900 -410.52872 -410.52872 0.0021777712 0.0020298487 0.0031960009 0.0013074639 -410.52872 0 1613000 -410.52872 -410.52872 0.00040882254 0.0013241508 -3.6372982e-05 -6.1310144e-05 -410.52872 0 1613100 -410.52872 -410.52872 -9.0665861e-07 6.8213156e-06 1.1115523e-05 -2.0656815e-05 -410.52872 0 1613126 -410.52872 -410.52872 1.3858089e-06 2.6594163e-07 2.1904086e-06 1.7010764e-06 -410.52872 0 Loop time of 0.59043 on 1 procs for 698 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.526738022 -410.528722331 -410.528722331 Force two-norm initial, final = 0.588442 2.82505e-09 Force max component initial, final = 0.476241 1.87257e-09 Final line search alpha, max atom move = 1 1.87257e-09 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47144 | 0.47144 | 0.47144 | 0.0 | 79.85 Neigh | 0.042074 | 0.042074 | 0.042074 | 0.0 | 7.13 Comm | 0.019835 | 0.019835 | 0.019835 | 0.0 | 3.36 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.04 Modify | 0.00065398 | 0.00065398 | 0.00065398 | 0.0 | 0.11 Other | | 0.05621 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 Neighbor list builds = 100 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1613126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613126 -410.56043 -410.56043 -82.195826 -279.83145 324.42001 -291.17604 -410.56043 0 1613200 -410.56107 -410.56107 2.765728 5.5239439 7.4180293 -4.644789 -410.56107 0 1613300 -410.56108 -410.56108 1.1228413 3.5258803 -0.55781866 0.40046221 -410.56108 0 1613400 -410.56108 -410.56108 1.7555905 2.2046707 2.8235981 0.23850268 -410.56108 0 1613500 -410.56108 -410.56108 0.052720283 0.072862197 0.079410677 0.0058879754 -410.56108 0 1613600 -410.56108 -410.56108 -0.00018948379 0.0011086673 -0.0024948047 0.00081768606 -410.56108 0 1613666 -410.56108 -410.56108 -0.00066128315 -0.00077468276 -0.00066709096 -0.00054207575 -410.56108 0 Loop time of 0.463409 on 1 procs for 540 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.560434031 -410.561077991 -410.561077991 Force two-norm initial, final = 0.453991 9.90487e-07 Force max component initial, final = 0.277416 6.62535e-07 Final line search alpha, max atom move = 1 6.62535e-07 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38106 | 0.38106 | 0.38106 | 0.0 | 82.23 Neigh | 0.020348 | 0.020348 | 0.020348 | 0.0 | 4.39 Comm | 0.015408 | 0.015408 | 0.015408 | 0.0 | 3.32 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.11 Other | | 0.04599 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 1613666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613666 -410.5673 -410.5673 -12.189462 -342.67997 352.82691 -46.715329 -410.5673 0 1613700 -410.56743 -410.56743 -0.33792228 0.031914108 -2.2649993 1.2193184 -410.56743 0 1613800 -410.56743 -410.56743 0.074889002 -0.14799695 -0.018233705 0.39089766 -410.56743 0 1613900 -410.56743 -410.56743 0.0064271551 0.0069328777 0.0078054696 0.0045431181 -410.56743 0 1614000 -410.56743 -410.56743 -0.00015814603 -0.00018674204 -0.00014379705 -0.00014389899 -410.56743 0 1614100 -410.56743 -410.56743 8.2629621e-09 -3.6703761e-08 6.8366434e-08 -6.8737872e-09 -410.56743 0 1614102 -410.56743 -410.56743 -1.3510131e-08 -9.3180526e-09 -2.123145e-08 -9.9808895e-09 -410.56743 0 Loop time of 0.37692 on 1 procs for 436 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.567301364 -410.567427254 -410.567427254 Force two-norm initial, final = 0.423299 2.71556e-11 Force max component initial, final = 0.301689 1.81485e-11 Final line search alpha, max atom move = 1 1.81485e-11 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3192 | 0.3192 | 0.3192 | 0.0 | 84.69 Neigh | 0.0059392 | 0.0059392 | 0.0059392 | 0.0 | 1.58 Comm | 0.012015 | 0.012015 | 0.012015 | 0.0 | 3.19 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.03 Modify | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.13 Other | | 0.03919 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 1614102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614102 -410.55188 -410.55188 41.122952 -382.68784 361.34628 144.71041 -410.55188 0 1614200 -410.55212 -410.55212 -1.5477566 -0.026097884 -3.1184434 -1.4987286 -410.55212 0 1614300 -410.55212 -410.55212 -0.45429973 0.48661533 -1.2784355 -0.57107903 -410.55212 0 1614400 -410.55212 -410.55212 -0.026630654 -0.085734948 -0.016543439 0.022386426 -410.55212 0 1614500 -410.55212 -410.55212 0.00039250114 0.0020026671 0.0020319171 -0.0028570807 -410.55212 0 1614600 -410.55212 -410.55212 -3.2472551e-07 3.5344381e-06 -6.4164082e-07 -3.8669738e-06 -410.55212 0 1614700 -410.55212 -410.55212 4.9667175e-07 5.8471735e-07 4.4412614e-07 4.6117175e-07 -410.55212 0 1614800 -410.55212 -410.55212 3.407463e-08 6.7996893e-08 1.5674281e-08 1.8552717e-08 -410.55212 0 1614808 -410.55212 -410.55212 6.6003838e-10 -1.0328203e-08 1.1559292e-08 7.4902649e-10 -410.55212 0 Loop time of 0.570564 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.55188408 -410.552122786 -410.552122786 Force two-norm initial, final = 0.469421 1.40145e-11 Force max component initial, final = 0.327219 9.88126e-12 Final line search alpha, max atom move = 1 9.88126e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48276 | 0.48276 | 0.48276 | 0.0 | 84.61 Neigh | 0.010803 | 0.010803 | 0.010803 | 0.0 | 1.89 Comm | 0.018147 | 0.018147 | 0.018147 | 0.0 | 3.18 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.03 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.13 Other | | 0.05793 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1614808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614808 -410.56566 -410.56566 -36.804017 -3.6767461 22.241572 -128.97688 -410.56566 0 1614900 -410.56576 -410.56576 -3.8310895 -2.8986595 2.336325 -10.930934 -410.56576 0 1615000 -410.56577 -410.56577 -0.15006481 0.089496515 -0.36965563 -0.17003531 -410.56577 0 1615100 -410.56577 -410.56577 -0.16146444 -0.5249903 0.021644077 0.018952886 -410.56577 0 1615175 -410.56577 -410.56577 0.11327494 0.11612161 0.12683264 0.096870559 -410.56577 0 Loop time of 0.317022 on 1 procs for 367 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 = -410.565659565 -410.565765188 -410.565765188 Force two-norm initial, final = 0.119659 0.000168986 Force max component initial, final = 0.110285 0.000108445 Final line search alpha, max atom move = 1 0.000108445 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26478 | 0.26478 | 0.26478 | 0.0 | 83.52 Neigh | 0.0092549 | 0.0092549 | 0.0092549 | 0.0 | 2.92 Comm | 0.010177 | 0.010177 | 0.010177 | 0.0 | 3.21 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.02 Modify | 0.0003655 | 0.0003655 | 0.0003655 | 0.0 | 0.12 Other | | 0.03239 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1615175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615175 -410.53638 -410.53638 67.315853 -398.4935 356.19869 244.24237 -410.53638 0 1615200 -410.53685 -410.53685 7.4377946 -0.65189337 2.9816543 19.983623 -410.53685 0 1615300 -410.53688 -410.53688 -0.80454041 -0.20776169 -1.0348998 -1.1709597 -410.53688 0 1615400 -410.53688 -410.53688 -0.072182269 -0.20741882 0.24673906 -0.25586706 -410.53688 0 1615500 -410.53688 -410.53688 -0.10707987 -0.48414464 0.36368569 -0.20078065 -410.53688 0 1615600 -410.53688 -410.53688 0.0014598322 0.010527052 -0.063434318 0.057286762 -410.53688 0 1615700 -410.53688 -410.53688 -0.014347494 -0.014421159 0.054545189 -0.083166513 -410.53688 0 1615800 -410.53688 -410.53688 -0.028147343 0.012351161 -0.035801751 -0.060991438 -410.53688 0 1615900 -410.53688 -410.53688 0.0081094955 0.011133927 0.0062415037 0.0069530558 -410.53688 0 1616000 -410.53688 -410.53688 4.1340682e-05 9.5263394e-05 6.2273685e-05 -3.3515033e-05 -410.53688 0 1616100 -410.53688 -410.53688 2.9188464e-07 3.655045e-07 9.3222562e-08 4.1692685e-07 -410.53688 0 1616200 -410.53688 -410.53688 1.5296103e-08 1.7973589e-08 2.4357295e-09 2.5478992e-08 -410.53688 0 1616203 -410.53688 -410.53688 -6.1280744e-09 -7.492651e-09 -2.5084944e-09 -8.3830777e-09 -410.53688 0 Loop time of 0.827104 on 1 procs for 1028 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.536377507 -410.536880765 -410.536880765 Force two-norm initial, final = 0.509898 1.05395e-11 Force max component initial, final = 0.340735 7.16744e-12 Final line search alpha, max atom move = 1 7.16744e-12 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71051 | 0.71051 | 0.71051 | 0.0 | 85.90 Neigh | 0.0041864 | 0.0041864 | 0.0041864 | 0.0 | 0.51 Comm | 0.026053 | 0.026053 | 0.026053 | 0.0 | 3.15 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.03 Modify | 0.00099897 | 0.00099897 | 0.00099897 | 0.0 | 0.12 Other | | 0.08514 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 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 : 1616203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616203 -410.49812 -410.49812 91.936536 -370.38128 325.39699 320.7939 -410.49812 0 1616300 -410.49887 -410.49887 -0.30167499 0.43036394 -0.60780435 -0.72758456 -410.49887 0 1616400 -410.49887 -410.49887 -0.43637955 -1.2480988 -0.71759621 0.65655635 -410.49887 0 1616500 -410.49887 -410.49887 -0.4411556 -0.8746607 0.11694552 -0.56575162 -410.49887 0 1616600 -410.49887 -410.49887 -0.15086038 -0.14585541 -0.16187628 -0.14484946 -410.49887 0 1616700 -410.49887 -410.49887 0.0009820452 0.0037078996 0.0025421493 -0.0033039133 -410.49887 0 1616800 -410.49887 -410.49887 -3.2610913e-05 -5.3340917e-05 -9.8391558e-06 -3.4652666e-05 -410.49887 0 1616900 -410.49887 -410.49887 -4.3142625e-09 3.8773027e-08 -5.9204465e-08 7.48865e-09 -410.49887 0 1616974 -410.49887 -410.49887 -2.221365e-08 -1.2379527e-08 -2.7977873e-08 -2.6283549e-08 -410.49887 0 Loop time of 0.625115 on 1 procs for 771 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.498116362 -410.498870044 -410.498870044 Force two-norm initial, final = 0.515324 4.06525e-11 Force max component initial, final = 0.316712 2.39202e-11 Final line search alpha, max atom move = 1 2.39202e-11 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52735 | 0.52735 | 0.52735 | 0.0 | 84.36 Neigh | 0.01469 | 0.01469 | 0.01469 | 0.0 | 2.35 Comm | 0.019765 | 0.019765 | 0.019765 | 0.0 | 3.16 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 0.11 Other | | 0.06245 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 1616974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616974 -410.4572 -410.4572 118.0302 -284.95427 281.56098 357.4839 -410.4572 0 1617000 -410.45799 -410.45799 -6.1058584 -6.4426428 -11.332303 -0.54262957 -410.45799 0 1617100 -410.45804 -410.45804 3.2036055 2.8262027 5.3181088 1.4665051 -410.45804 0 1617200 -410.45804 -410.45804 -0.089739769 -0.48078556 0.40384173 -0.19227548 -410.45804 0 1617300 -410.45804 -410.45804 -0.0098876229 -0.0020518519 -0.016815423 -0.010795594 -410.45804 0 1617400 -410.45804 -410.45804 -4.9292215e-05 -4.2587662e-05 -5.4111668e-05 -5.1177315e-05 -410.45804 0 1617493 -410.45804 -410.45804 8.0089775e-09 1.2812201e-08 2.5815004e-09 8.6332311e-09 -410.45804 0 Loop time of 0.456889 on 1 procs for 519 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.457199258 -410.458036108 -410.458036108 Force two-norm initial, final = 0.47468 1.47834e-11 Force max component initial, final = 0.305704 1.09599e-11 Final line search alpha, max atom move = 1 1.09599e-11 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38048 | 0.38048 | 0.38048 | 0.0 | 83.28 Neigh | 0.015152 | 0.015152 | 0.015152 | 0.0 | 3.32 Comm | 0.014992 | 0.014992 | 0.014992 | 0.0 | 3.28 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.12 Other | | 0.04565 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3618 ave 3618 max 3618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 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 : 1617493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617493 -410.41872 -410.41872 148.37338 -146.66949 229.8971 361.89253 -410.41872 0 1617500 -410.41928 -410.41928 -10.488382 -8.0474843 -35.768011 12.350349 -410.41928 0 1617600 -410.41948 -410.41948 3.9048313 7.1168447 1.0716544 3.5259947 -410.41948 0 1617700 -410.41948 -410.41948 1.0055358 1.383413 1.1203392 0.5128551 -410.41948 0 1617800 -410.41948 -410.41948 -0.0033333347 0.0039147374 -0.016092889 0.0021781471 -410.41948 0 1617900 -410.41948 -410.41948 8.0877531e-05 6.2813937e-05 9.887467e-05 8.0943988e-05 -410.41948 0 1617976 -410.41948 -410.41948 6.3314068e-09 2.7166767e-08 -1.2290755e-08 4.1182087e-09 -410.41948 0 Loop time of 0.404967 on 1 procs for 483 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.418716826 -410.419480206 -410.419480206 Force two-norm initial, final = 0.404293 3.21518e-11 Force max component initial, final = 0.3095 2.32394e-11 Final line search alpha, max atom move = 1 2.32394e-11 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33571 | 0.33571 | 0.33571 | 0.0 | 82.90 Neigh | 0.016678 | 0.016678 | 0.016678 | 0.0 | 4.12 Comm | 0.012979 | 0.012979 | 0.012979 | 0.0 | 3.20 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.11 Other | | 0.03907 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 1617976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617976 -410.38644 -410.38644 166.60403 -4.3483404 172.4801 331.68032 -410.38644 0 1618000 -410.38696 -410.38696 -7.8028645 -6.1958463 -9.566166 -7.6465811 -410.38696 0 1618100 -410.38701 -410.38701 4.0925059 9.7955391 -1.6555543 4.1375328 -410.38701 0 1618200 -410.38701 -410.38701 -1.4967098 -3.1571423 -1.6845084 0.35152138 -410.38701 0 1618300 -410.38701 -410.38701 -0.018342173 -0.54173814 0.55082373 -0.064112107 -410.38701 0 1618400 -410.38701 -410.38701 0.0023113189 -0.025983182 0.021473944 0.011443194 -410.38701 0 1618500 -410.38701 -410.38701 -0.00057734806 -0.0003285431 -0.0025359275 0.0011324264 -410.38701 0 1618600 -410.38701 -410.38701 -0.00095804695 -0.0011470549 -0.00067789405 -0.0010491919 -410.38701 0 1618700 -410.38701 -410.38701 -8.4578044e-08 -1.060437e-07 -1.1850814e-07 -2.9182283e-08 -410.38701 0 1618800 -410.38701 -410.38701 2.2476984e-08 -1.1973266e-08 9.3453526e-08 -1.4049306e-08 -410.38701 0 1618894 -410.38701 -410.38701 9.4515897e-10 -6.0919462e-09 -2.2478073e-09 1.117523e-08 -410.38701 0 Loop time of 0.761341 on 1 procs for 918 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.386442167 -410.387014834 -410.387014834 Force two-norm initial, final = 0.334507 1.31269e-11 Force max component initial, final = 0.283693 9.5583e-12 Final line search alpha, max atom move = 1 9.5583e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64851 | 0.64851 | 0.64851 | 0.0 | 85.18 Neigh | 0.011681 | 0.011681 | 0.011681 | 0.0 | 1.53 Comm | 0.023574 | 0.023574 | 0.023574 | 0.0 | 3.10 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00087738 | 0.00087738 | 0.00087738 | 0.0 | 0.12 Other | | 0.07651 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1618894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618894 -410.36328 -410.36328 148.63085 77.135831 108.50155 260.25517 -410.36328 0 1618900 -410.36349 -410.36349 14.35548 19.867245 -6.4122166 29.611412 -410.36349 0 1619000 -410.36359 -410.36359 -0.70777611 -1.5078392 -3.0405683 2.4250792 -410.36359 0 1619100 -410.36359 -410.36359 -0.27888529 -0.1218303 -0.21148706 -0.50333851 -410.36359 0 1619200 -410.36359 -410.36359 -0.38954276 -0.88019365 -0.46312917 0.17469455 -410.36359 0 1619300 -410.36359 -410.36359 0.69450609 0.65893338 0.74984063 0.67474427 -410.36359 0 1619400 -410.36359 -410.36359 -0.0048553244 -0.022790835 -0.017084594 0.025309455 -410.36359 0 1619500 -410.36359 -410.36359 -0.0010632938 -0.00079638262 -0.00029393675 -0.0020995619 -410.36359 0 1619600 -410.36359 -410.36359 -2.9883428e-07 -3.522341e-07 -3.2419536e-07 -2.2007339e-07 -410.36359 0 1619618 -410.36359 -410.36359 -1.2268116e-07 -5.712443e-06 5.6234222e-06 -2.7902271e-07 -410.36359 0 Loop time of 0.641398 on 1 procs for 724 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.363279108 -410.363591529 -410.363591529 Force two-norm initial, final = 0.25961 6.74786e-08 Force max component initial, final = 0.22263 1.69438e-08 Final line search alpha, max atom move = 1 1.69438e-08 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54141 | 0.54141 | 0.54141 | 0.0 | 84.41 Neigh | 0.013508 | 0.013508 | 0.013508 | 0.0 | 2.11 Comm | 0.019985 | 0.019985 | 0.019985 | 0.0 | 3.12 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.03 Modify | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.12 Other | | 0.06559 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1619618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619618 -410.35141 -410.35141 84.738846 67.286993 37.462014 149.46753 -410.35141 0 1619700 -410.35149 -410.35149 -0.69932676 1.2132344 -1.5269526 -1.7842621 -410.35149 0 1619800 -410.35149 -410.35149 -0.2754523 -0.14906689 -0.056671062 -0.62061893 -410.35149 0 1619900 -410.35149 -410.35149 -0.11095116 -0.15746524 -0.21784915 0.04246091 -410.35149 0 1620000 -410.35149 -410.35149 -0.05901966 0.16161925 0.106518 -0.44519624 -410.35149 0 1620100 -410.35149 -410.35149 -0.00050036463 -0.0039011386 0.0021894944 0.00021055036 -410.35149 0 1620122 -410.35149 -410.35149 -0.00082089822 -0.00084779315 -0.00076389243 -0.00085100906 -410.35149 0 Loop time of 0.410034 on 1 procs for 504 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.351407726 -410.351489776 -410.351489776 Force two-norm initial, final = 0.147453 1.59324e-06 Force max component initial, final = 0.127873 7.28062e-07 Final line search alpha, max atom move = 1 7.28062e-07 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34947 | 0.34947 | 0.34947 | 0.0 | 85.23 Neigh | 0.0067854 | 0.0067854 | 0.0067854 | 0.0 | 1.65 Comm | 0.012559 | 0.012559 | 0.012559 | 0.0 | 3.06 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 0.13 Other | | 0.04061 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 1620122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620122 -410.35156 -410.35156 -6.4877141 2.7209014 -36.846306 14.662262 -410.35156 0 1620200 -410.35157 -410.35157 -2.1631304 -3.1620238 -2.4474447 -0.87992255 -410.35157 0 1620300 -410.35157 -410.35157 -0.45347931 -0.64048576 0.51942729 -1.2393795 -410.35157 0 1620400 -410.35157 -410.35157 -0.13953686 0.37387364 -0.28942927 -0.50305495 -410.35157 0 1620500 -410.35157 -410.35157 -0.063788634 -0.13782268 -0.095713363 0.042170144 -410.35157 0 1620535 -410.35157 -410.35157 0.0018412877 0.004707356 0.0032069549 -0.0023904477 -410.35157 0 Loop time of 0.359306 on 1 procs for 413 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.351555704 -410.351572443 -410.351572443 Force two-norm initial, final = 0.0390824 7.56313e-06 Force max component initial, final = 0.0315249 4.02748e-06 Final line search alpha, max atom move = 1 4.02748e-06 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30862 | 0.30862 | 0.30862 | 0.0 | 85.89 Neigh | 0.0021729 | 0.0021729 | 0.0021729 | 0.0 | 0.60 Comm | 0.010973 | 0.010973 | 0.010973 | 0.0 | 3.05 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.03 Modify | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.13 Other | | 0.03698 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1620535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620535 -410.36256 -410.36256 -91.078798 -39.699093 -107.75251 -125.78479 -410.36256 0 1620600 -410.36272 -410.36272 -4.0273919 -6.978564 -1.8998382 -3.2037734 -410.36272 0 1620700 -410.36272 -410.36272 -0.41252585 -0.40433539 -3.1112085 2.2779663 -410.36272 0 1620800 -410.36273 -410.36273 1.3859221 2.1575495 1.3177717 0.68244511 -410.36273 0 1620900 -410.36273 -410.36273 1.1370039 1.7597132 -0.42570776 2.0770061 -410.36273 0 1621000 -410.36273 -410.36273 -0.07412738 -0.064828022 -0.085179974 -0.072374146 -410.36273 0 1621100 -410.36273 -410.36273 4.1629273e-05 2.859702e-05 5.5878612e-05 4.0412186e-05 -410.36273 0 1621200 -410.36273 -410.36273 -9.8243665e-08 -9.3731217e-07 1.5682218e-07 4.8575899e-07 -410.36273 0 1621300 -410.36273 -410.36273 1.8315971e-08 1.0088881e-08 1.5429954e-08 2.9429079e-08 -410.36273 0 1621353 -410.36273 -410.36273 -2.2711283e-09 -8.0287959e-10 -4.5474232e-09 -1.4630822e-09 -410.36273 0 Loop time of 0.702882 on 1 procs for 818 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.362561818 -410.362725514 -410.362725514 Force two-norm initial, final = 0.156176 7.18823e-12 Force max component initial, final = 0.107618 3.89045e-12 Final line search alpha, max atom move = 1 3.89045e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59872 | 0.59872 | 0.59872 | 0.0 | 85.18 Neigh | 0.0099149 | 0.0099149 | 0.0099149 | 0.0 | 1.41 Comm | 0.02192 | 0.02192 | 0.02192 | 0.0 | 3.12 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00086784 | 0.00086784 | 0.00086784 | 0.0 | 0.12 Other | | 0.07129 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3605 ave 3605 max 3605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1621353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621353 -410.38238 -410.38238 -146.0023 -6.9154788 -171.56685 -259.52459 -410.38238 0 1621400 -410.38283 -410.38283 -3.1575177 2.9327507 -9.0283444 -3.3769593 -410.38283 0 1621500 -410.38284 -410.38284 -0.51330698 -0.62113962 -0.62586415 -0.29291716 -410.38284 0 1621600 -410.38284 -410.38284 -0.13092363 0.12509397 -0.1663627 -0.35150215 -410.38284 0 1621700 -410.38284 -410.38284 0.00053073669 0.00045954884 0.0013015947 -0.0001689335 -410.38284 0 1621800 -410.38284 -410.38284 -3.3344558e-09 3.3002152e-07 -1.6798186e-07 -1.7204303e-07 -410.38284 0 1621892 -410.38284 -410.38284 -6.8991022e-09 -7.3487585e-09 -7.5843475e-09 -5.7642007e-09 -410.38284 0 Loop time of 0.474719 on 1 procs for 539 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 = -410.382382063 -410.382840555 -410.382840555 Force two-norm initial, final = 0.280357 1.13304e-11 Force max component initial, final = 0.222027 6.48798e-12 Final line search alpha, max atom move = 1 6.48798e-12 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39048 | 0.39048 | 0.39048 | 0.0 | 82.25 Neigh | 0.022274 | 0.022274 | 0.022274 | 0.0 | 4.69 Comm | 0.015317 | 0.015317 | 0.015317 | 0.0 | 3.23 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.11 Other | | 0.04603 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 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 : 1621892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621892 -410.4091 -410.4091 -173.56788 86.059361 -229.58353 -377.17947 -410.4091 0 1621900 -410.40967 -410.40967 3.8584756 42.531183 -30.454934 -0.50082213 -410.40967 0 1622000 -410.40992 -410.40992 -2.3205668 -2.4380346 -1.998868 -2.5247978 -410.40992 0 1622100 -410.40992 -410.40992 0.095060173 0.19539191 -0.24759517 0.33738378 -410.40992 0 1622200 -410.40992 -410.40992 0.0030462097 -0.010008725 0.013419892 0.0057274618 -410.40992 0 1622300 -410.40992 -410.40992 -1.3212018e-06 3.8642041e-05 2.0641294e-05 -6.3246941e-05 -410.40992 0 1622364 -410.40992 -410.40992 -2.1973133e-07 3.0181261e-07 4.4189264e-07 -1.4028992e-06 -410.40992 0 Loop time of 0.423075 on 1 procs for 472 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.409103926 -410.409915899 -410.409915899 Force two-norm initial, final = 0.400341 1.36066e-09 Force max component initial, final = 0.322645 1.20011e-09 Final line search alpha, max atom move = 1 1.20011e-09 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35099 | 0.35099 | 0.35099 | 0.0 | 82.96 Neigh | 0.016306 | 0.016306 | 0.016306 | 0.0 | 3.85 Comm | 0.013358 | 0.013358 | 0.013358 | 0.0 | 3.16 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.03 Modify | 0.00049663 | 0.00049663 | 0.00049663 | 0.0 | 0.12 Other | | 0.0418 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 1622364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622364 -410.44056 -410.44056 -182.74183 191.80198 -283.21958 -456.80789 -410.44056 0 1622400 -410.44154 -410.44154 0.21150782 50.549664 -37.307785 -12.607355 -410.44154 0 1622500 -410.44165 -410.44165 4.8893907 -4.0698812 3.4721322 15.265921 -410.44165 0 1622600 -410.44165 -410.44165 0.83388211 0.8272425 2.3635989 -0.68919508 -410.44165 0 1622700 -410.44166 -410.44166 0.57508326 1.2010117 0.40365625 0.12058181 -410.44166 0 1622800 -410.44166 -410.44166 0.19232729 0.29328733 -0.010749454 0.294444 -410.44166 0 1622900 -410.44166 -410.44166 0.0062689557 -0.0081718928 0.0078339808 0.019144779 -410.44166 0 1623000 -410.44166 -410.44166 0.0043232428 -0.001067666 0.016471893 -0.0024344986 -410.44166 0 1623100 -410.44166 -410.44166 9.6480992e-05 -4.9811004e-05 0.00026197244 7.7281541e-05 -410.44166 0 1623143 -410.44166 -410.44166 -2.140377e-05 -2.1943977e-05 -2.2355946e-05 -1.9911387e-05 -410.44166 0 Loop time of 0.715175 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 = -410.44056024 -410.441655561 -410.441655561 Force two-norm initial, final = 0.503185 3.19658e-08 Force max component initial, final = 0.390704 1.912e-08 Final line search alpha, max atom move = 1 1.912e-08 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58288 | 0.58288 | 0.58288 | 0.0 | 81.50 Neigh | 0.038343 | 0.038343 | 0.038343 | 0.0 | 5.36 Comm | 0.023149 | 0.023149 | 0.023149 | 0.0 | 3.24 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.03 Modify | 0.00078821 | 0.00078821 | 0.00078821 | 0.0 | 0.11 Other | | 0.06983 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 82 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 : 1623143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623143 -410.47309 -410.47309 -173.56154 276.29657 -330.48367 -466.49753 -410.47309 0 1623200 -410.47418 -410.47418 -3.0859592 -5.7622003 -24.452132 20.956455 -410.47418 0 1623300 -410.47421 -410.47421 -0.34363506 -0.27320966 -0.37509187 -0.38260364 -410.47421 0 1623400 -410.47421 -410.47421 -0.43695835 -0.46443031 -0.26425319 -0.58219156 -410.47421 0 1623500 -410.47421 -410.47421 -1.8938299e-06 0.00054182225 -0.00032223365 -0.00022527009 -410.47421 0 1623600 -410.47421 -410.47421 5.4280417e-07 6.3398221e-07 4.1898339e-07 5.754469e-07 -410.47421 0 1623658 -410.47421 -410.47421 -9.1266611e-09 -8.8032764e-09 -5.6979199e-09 -1.2878787e-08 -410.47421 0 Loop time of 0.454531 on 1 procs for 515 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.47308834 -410.474211118 -410.474211118 Force two-norm initial, final = 0.556074 1.91507e-11 Force max component initial, final = 0.39893 1.10146e-11 Final line search alpha, max atom move = 1 1.10146e-11 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37173 | 0.37173 | 0.37173 | 0.0 | 81.78 Neigh | 0.023901 | 0.023901 | 0.023901 | 0.0 | 5.26 Comm | 0.014703 | 0.014703 | 0.014703 | 0.0 | 3.23 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.02 Modify | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.11 Other | | 0.04358 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1623658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623658 -410.50069 -410.50069 -137.72335 334.41739 -366.0345 -381.55293 -410.50069 0 1623700 -410.50144 -410.50144 -7.8104196 -7.9317167 13.463796 -28.963338 -410.50144 0 1623800 -410.50148 -410.50148 1.5292516 2.9433007 2.0622449 -0.41779074 -410.50148 0 1623900 -410.50149 -410.50149 -0.23378411 -0.21538986 -0.15082564 -0.33513684 -410.50149 0 1624000 -410.50149 -410.50149 -0.11114835 -0.0051586395 -0.28869233 -0.039594087 -410.50149 0 1624100 -410.50149 -410.50149 0.0082096965 0.10443041 -0.017167806 -0.06263351 -410.50149 0 1624200 -410.50149 -410.50149 0.0078844453 0.013798522 0.0025880518 0.0072667624 -410.50149 0 1624300 -410.50149 -410.50149 8.8323618e-05 0.00069393336 -0.00011196845 -0.00031699406 -410.50149 0 1624400 -410.50149 -410.50149 3.8565487e-06 3.4498696e-05 3.5093487e-05 -5.8022537e-05 -410.50149 0 1624455 -410.50149 -410.50149 2.2009978e-08 3.7952294e-08 2.0058911e-08 8.0187302e-09 -410.50149 0 Loop time of 0.711848 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 = -410.500687373 -410.501486035 -410.501486035 Force two-norm initial, final = 0.543805 4.27096e-11 Force max component initial, final = 0.32624 3.24359e-11 Final line search alpha, max atom move = 1 3.24359e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59687 | 0.59687 | 0.59687 | 0.0 | 83.85 Neigh | 0.020087 | 0.020087 | 0.020087 | 0.0 | 2.82 Comm | 0.022376 | 0.022376 | 0.022376 | 0.0 | 3.14 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.03 Modify | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 0.12 Other | | 0.07151 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1624455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624455 -410.51557 -410.51557 -68.73446 372.45661 -383.50356 -195.15643 -410.51557 0 1624500 -410.51587 -410.51587 6.4559309 5.8893323 2.3108832 11.167577 -410.51587 0 1624600 -410.51588 -410.51588 0.31187518 -2.215676 3.1554901 -0.004188602 -410.51588 0 1624700 -410.51589 -410.51589 -0.79205528 -1.1781187 -0.64550691 -0.55254022 -410.51589 0 1624800 -410.51589 -410.51589 1.3187431 1.4129751 1.4961221 1.0471321 -410.51589 0 1624900 -410.51589 -410.51589 0.31655599 0.48205292 0.38451066 0.083104405 -410.51589 0 1624981 -410.51589 -410.51589 0.026575254 0.024990001 0.021630593 0.033105169 -410.51589 0 Loop time of 0.446116 on 1 procs for 526 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.515570702 -410.515885517 -410.515885517 Force two-norm initial, final = 0.489468 4.72544e-05 Force max component initial, final = 0.32787 2.83042e-05 Final line search alpha, max atom move = 1 2.83042e-05 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37421 | 0.37421 | 0.37421 | 0.0 | 83.88 Neigh | 0.013322 | 0.013322 | 0.013322 | 0.0 | 2.99 Comm | 0.01396 | 0.01396 | 0.01396 | 0.0 | 3.13 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 0.11 Other | | 0.04402 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1624981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624981 -410.50997 -410.50997 28.380194 382.48948 -378.26461 80.915711 -410.50997 0 1625000 -410.51014 -410.51014 -20.318702 -12.560386 -67.683016 19.287296 -410.51014 0 1625100 -410.51015 -410.51015 -0.25240303 -0.17206708 -0.16377366 -0.42136836 -410.51015 0 1625200 -410.51015 -410.51015 0.16553613 0.19297465 0.1184427 0.18519105 -410.51015 0 1625300 -410.51015 -410.51015 0.0066085244 0.006069826 0.0035472851 0.010208462 -410.51015 0 1625400 -410.51015 -410.51015 -1.0600186e-05 -1.2914427e-05 -1.0245255e-05 -8.6408765e-06 -410.51015 0 1625487 -410.51015 -410.51015 5.0230865e-11 -8.9817364e-10 -2.7929102e-09 3.8417765e-09 -410.51015 0 Loop time of 0.442858 on 1 procs for 506 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 = -410.509970606 -410.510149197 -410.510149197 Force two-norm initial, final = 0.46615 1.02322e-11 Force max component initial, final = 0.326984 3.2842e-12 Final line search alpha, max atom move = 1 3.2842e-12 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37471 | 0.37471 | 0.37471 | 0.0 | 84.61 Neigh | 0.0090783 | 0.0090783 | 0.0090783 | 0.0 | 2.05 Comm | 0.014355 | 0.014355 | 0.014355 | 0.0 | 3.24 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00049043 | 0.00049043 | 0.00049043 | 0.0 | 0.11 Other | | 0.04412 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 23 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 : 1625487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625487 -410.47867 -410.47867 142.64825 358.84975 -348.76308 417.85809 -410.47867 0 1625500 -410.47945 -410.47945 84.52573 94.15044 198.32535 -38.898598 -410.47945 0 1625600 -410.47964 -410.47964 1.7969408 1.2531783 2.7484828 1.3891613 -410.47964 0 1625700 -410.47964 -410.47964 2.1037111 0.86527671 1.7969003 3.6489564 -410.47964 0 1625800 -410.47964 -410.47964 1.2147442 1.7685521 0.93608954 0.93959097 -410.47964 0 1625900 -410.47964 -410.47964 0.62972764 -0.019008266 2.8643061 -0.95611491 -410.47964 0 1626000 -410.47964 -410.47964 0.65682799 0.93655888 0.75810004 0.27582505 -410.47964 0 1626100 -410.47964 -410.47964 0.58613085 0.090807934 0.90582205 0.76176258 -410.47964 0 1626200 -410.47964 -410.47964 -0.013110242 -0.17345687 0.17989728 -0.045771132 -410.47964 0 1626300 -410.47964 -410.47964 4.3821497e-06 0.0069467011 -0.0043988401 -0.0025347145 -410.47964 0 1626400 -410.47964 -410.47964 1.22609e-06 -4.0417263e-05 2.6415731e-05 1.7679801e-05 -410.47964 0 1626500 -410.47964 -410.47964 -2.1272796e-07 -1.2519158e-07 -5.3206689e-07 1.9074602e-08 -410.47964 0 1626600 -410.47964 -410.47964 -2.7427232e-08 3.1813406e-08 -1.1181762e-07 -2.2774839e-09 -410.47964 0 1626653 -410.47964 -410.47964 2.4866226e-09 1.0563219e-08 2.7208251e-09 -5.8241767e-09 -410.47964 0 Loop time of 0.991266 on 1 procs for 1166 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.478674389 -410.479642589 -410.479642589 Force two-norm initial, final = 0.568812 1.08395e-11 Force max component initial, final = 0.357228 9.0296e-12 Final line search alpha, max atom move = 1 9.0296e-12 Iterations, force evaluations = 1166 2332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84392 | 0.84392 | 0.84392 | 0.0 | 85.14 Neigh | 0.016538 | 0.016538 | 0.016538 | 0.0 | 1.67 Comm | 0.030156 | 0.030156 | 0.030156 | 0.0 | 3.04 Output | 0.00031924 | 0.00031924 | 0.00031924 | 0.0 | 0.03 Modify | 0.0011551 | 0.0011551 | 0.0011551 | 0.0 | 0.12 Other | | 0.09918 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3596 ave 3596 max 3596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 1626653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626653 -410.42123 -410.42123 255.79243 301.76627 -298.586 764.19703 -410.42123 0 1626700 -410.42398 -410.42398 41.108765 42.150801 57.96146 23.214033 -410.42398 0 1626800 -410.42408 -410.42408 0.7165781 -0.65180491 1.4252838 1.3762554 -410.42408 0 1626900 -410.42408 -410.42408 1.3753393 1.3304739 3.2047153 -0.40917128 -410.42408 0 1627000 -410.42408 -410.42408 1.188573 1.1025495 2.3129692 0.15020008 -410.42408 0 1627100 -410.42408 -410.42408 -0.31730157 -0.073361961 -0.55285427 -0.32568848 -410.42408 0 1627200 -410.42408 -410.42408 0.10499809 0.035516461 0.15310304 0.12637478 -410.42408 0 1627300 -410.42408 -410.42408 0.0065872699 -0.20031656 0.13250546 0.087572906 -410.42408 0 1627400 -410.42408 -410.42408 -0.0074664093 -0.0047382833 -0.031275883 0.013614938 -410.42408 0 1627500 -410.42408 -410.42408 5.1338339e-07 3.2328485e-06 2.0908181e-05 -2.2600879e-05 -410.42408 0 1627600 -410.42408 -410.42408 3.0340014e-09 6.3675029e-08 -1.8298114e-07 1.2840812e-07 -410.42408 0 1627674 -410.42408 -410.42408 -1.0963655e-09 -9.6447812e-10 -1.6648721e-10 -2.1581312e-09 -410.42408 0 Loop time of 0.879621 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 = -410.421227047 -410.424079964 -410.424079964 Force two-norm initial, final = 0.775406 4.25176e-12 Force max component initial, final = 0.653391 1.84485e-12 Final line search alpha, max atom move = 1 1.84485e-12 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73548 | 0.73548 | 0.73548 | 0.0 | 83.61 Neigh | 0.029125 | 0.029125 | 0.029125 | 0.0 | 3.31 Comm | 0.027663 | 0.027663 | 0.027663 | 0.0 | 3.14 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.02 Modify | 0.00099397 | 0.00099397 | 0.00099397 | 0.0 | 0.11 Other | | 0.08616 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15645 ave 15645 max 15645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15645 Ave neighs/atom = 134.871 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 : 1627674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627674 -410.3421 -410.3421 343.16617 215.38187 -236.81429 1050.9309 -410.3421 0 1627700 -410.34676 -410.34676 27.39207 35.740721 23.010068 23.42542 -410.34676 0 1627800 -410.3473 -410.3473 1.1611486 -24.657799 14.983678 13.157567 -410.3473 0 1627900 -410.34732 -410.34732 -0.15499737 -0.33255258 0.18762801 -0.32006754 -410.34732 0 1628000 -410.34732 -410.34732 0.070550247 0.067007288 0.077097219 0.067546234 -410.34732 0 1628100 -410.34732 -410.34732 -0.0028421716 0.004053797 0.0034369101 -0.016017222 -410.34732 0 1628200 -410.34732 -410.34732 -1.8374498e-06 1.5298462e-05 1.857371e-05 -3.9384522e-05 -410.34732 0 1628300 -410.34732 -410.34732 3.1392448e-09 -3.2255891e-09 9.3349878e-09 3.3083357e-09 -410.34732 0 1628381 -410.34732 -410.34732 1.9540224e-09 5.0872978e-09 4.1630737e-09 -3.3883044e-09 -410.34732 0 Loop time of 0.642718 on 1 procs for 707 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.34210483 -410.347320388 -410.347320388 Force two-norm initial, final = 0.982791 6.87385e-12 Force max component initial, final = 0.898738 4.35195e-12 Final line search alpha, max atom move = 1 4.35195e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52668 | 0.52668 | 0.52668 | 0.0 | 81.95 Neigh | 0.032458 | 0.032458 | 0.032458 | 0.0 | 5.05 Comm | 0.020561 | 0.020561 | 0.020561 | 0.0 | 3.20 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 0.11 Other | | 0.06216 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3604 ave 3604 max 3604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 1628381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628381 -410.24817 -410.24817 389.33472 110.95719 -172.59146 1229.6384 -410.24817 0 1628400 -410.25465 -410.25465 -265.51882 20.452656 -446.39601 -370.61309 -410.25465 0 1628500 -410.25525 -410.25525 -0.68147669 -11.840735 16.293355 -6.4970497 -410.25525 0 1628600 -410.25526 -410.25526 -1.3661895 -4.2592503 -0.28560881 0.4462906 -410.25526 0 1628700 -410.25526 -410.25526 -0.27520455 2.1943431 -2.7053164 -0.31464036 -410.25526 0 1628800 -410.25526 -410.25526 -0.14683848 -0.16288444 -0.17129084 -0.10634016 -410.25526 0 1628900 -410.25527 -410.25527 -0.16741007 -0.4377797 0.12717884 -0.19162935 -410.25527 0 1629000 -410.25527 -410.25527 -0.063876725 -0.16579303 -0.064387624 0.038550482 -410.25527 0 1629100 -410.25527 -410.25527 5.9348966e-06 -0.0045692878 -0.010079454 0.014666547 -410.25527 0 1629200 -410.25527 -410.25527 -1.712148e-06 -1.2025547e-06 -1.0880318e-06 -2.8458576e-06 -410.25527 0 1629280 -410.25527 -410.25527 -2.3321995e-09 -9.0461419e-09 4.007184e-09 -1.9576406e-09 -410.25527 0 Loop time of 0.829748 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 = -410.248169319 -410.255265007 -410.255265007 Force two-norm initial, final = 1.12163 1.07676e-11 Force max component initial, final = 1.05186 7.74178e-12 Final line search alpha, max atom move = 1 7.74178e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6729 | 0.6729 | 0.6729 | 0.0 | 81.10 Neigh | 0.049191 | 0.049191 | 0.049191 | 0.0 | 5.93 Comm | 0.027101 | 0.027101 | 0.027101 | 0.0 | 3.27 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.00090289 | 0.00090289 | 0.00090289 | 0.0 | 0.11 Other | | 0.07946 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 108 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1629280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629280 -410.1459 -410.1459 407.31077 14.278568 -109.7952 1317.4489 -410.1459 0 1629300 -410.15333 -410.15333 4.4012678 -16.542458 62.611723 -32.865462 -410.15333 0 1629400 -410.15404 -410.15404 -0.60720241 -2.3717051 -1.9546806 2.5047784 -410.15404 0 1629500 -410.15404 -410.15404 -0.55410475 2.2853924 -3.4079318 -0.53977485 -410.15404 0 1629600 -410.15404 -410.15404 1.6971856 2.1351587 2.4650606 0.49133772 -410.15404 0 1629696 -410.15404 -410.15404 0.0082602729 -0.0096683936 -0.014839138 0.04928835 -410.15404 0 Loop time of 0.369456 on 1 procs for 416 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 = -410.145897539 -410.154039097 -410.154039097 Force two-norm initial, final = 1.19409 4.50405e-05 Force max component initial, final = 1.12733 4.2165e-05 Final line search alpha, max atom move = 1 4.2165e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29535 | 0.29535 | 0.29535 | 0.0 | 79.94 Neigh | 0.027188 | 0.027188 | 0.027188 | 0.0 | 7.36 Comm | 0.012079 | 0.012079 | 0.012079 | 0.0 | 3.27 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.10 Other | | 0.03439 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 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 : 1629696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629696 -410.04122 -410.04122 424.65198 -44.163269 -48.612047 1366.7312 -410.04122 0 1629700 -410.0453 -410.0453 -1001.9445 -1592.0945 -1958.0989 544.35984 -410.0453 0 1629800 -410.04978 -410.04978 7.9444797 -10.049908 18.643566 15.239782 -410.04978 0 1629900 -410.0498 -410.0498 -0.4163613 1.9417357 -0.48823142 -2.7025882 -410.0498 0 1630000 -410.0498 -410.0498 -0.74105913 -0.14982897 -1.3812831 -0.69206535 -410.0498 0 1630100 -410.0498 -410.0498 -0.14680891 -0.13505244 -0.17483185 -0.13054243 -410.0498 0 1630200 -410.0498 -410.0498 -0.00012099201 0.00098482156 0.001789098 -0.0031368956 -410.0498 0 1630300 -410.0498 -410.0498 0.0012603639 0.0017659293 0.00092031372 0.0010948487 -410.0498 0 1630400 -410.0498 -410.0498 -1.5771368e-07 -3.0355574e-05 2.7867087e-05 2.0153459e-06 -410.0498 0 1630500 -410.0498 -410.0498 -7.8380652e-09 -9.693166e-09 -1.5549455e-08 1.7284259e-09 -410.0498 0 1630571 -410.0498 -410.0498 1.3572673e-08 2.7554681e-08 6.0587378e-09 7.1046003e-09 -410.0498 0 Loop time of 0.81032 on 1 procs for 875 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.041219137 -410.0497999 -410.0497999 Force two-norm initial, final = 1.23644 2.52326e-11 Force max component initial, final = 1.16988 2.35995e-11 Final line search alpha, max atom move = 1 2.35995e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6559 | 0.6559 | 0.6559 | 0.0 | 80.94 Neigh | 0.048809 | 0.048809 | 0.048809 | 0.0 | 6.02 Comm | 0.026687 | 0.026687 | 0.026687 | 0.0 | 3.29 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00097775 | 0.00097775 | 0.00097775 | 0.0 | 0.12 Other | | 0.07776 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 106 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1630571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630571 -409.94018 -409.94018 444.31814 -60.338387 5.0597922 1388.233 -409.94018 0 1630600 -409.94816 -409.94816 44.187886 -30.409765 92.066141 70.907283 -409.94816 0 1630700 -409.94865 -409.94865 2.5883814 9.898183 2.5406497 -4.6736884 -409.94865 0 1630800 -409.94865 -409.94865 2.5587803 3.7305174 2.8144062 1.1314174 -409.94865 0 1630900 -409.94865 -409.94865 1.7325123 2.3187346 0.59553105 2.2832712 -409.94865 0 1631000 -409.94865 -409.94865 -0.080902142 0.31025769 0.32285608 -0.8758202 -409.94865 0 1631100 -409.94865 -409.94865 0.035868446 -0.3582239 0.13843869 0.32739054 -409.94865 0 1631200 -409.94865 -409.94865 0.19993923 0.13929186 0.3761359 0.084389939 -409.94865 0 1631300 -409.94865 -409.94865 -0.00052951958 -0.0031299507 -0.0076758837 0.0092172756 -409.94865 0 1631400 -409.94865 -409.94865 3.6706595e-09 2.2871174e-05 1.0911029e-05 -3.377119e-05 -409.94865 0 1631500 -409.94865 -409.94865 -8.357827e-09 -2.5996737e-08 -2.3603802e-08 2.4527058e-08 -409.94865 0 1631577 -409.94865 -409.94865 1.3428466e-08 5.3607011e-09 -5.4338431e-09 4.035854e-08 -409.94865 0 Loop time of 0.889159 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 = -409.940179325 -409.948652645 -409.948652645 Force two-norm initial, final = 1.25282 3.81511e-11 Force max component initial, final = 1.1887 3.45516e-11 Final line search alpha, max atom move = 1 3.45516e-11 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73631 | 0.73631 | 0.73631 | 0.0 | 82.81 Neigh | 0.037788 | 0.037788 | 0.037788 | 0.0 | 4.25 Comm | 0.028037 | 0.028037 | 0.028037 | 0.0 | 3.15 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.02 Modify | 0.001004 | 0.001004 | 0.001004 | 0.0 | 0.11 Other | | 0.08582 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3605 ave 3605 max 3605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 1631577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631577 -409.8478 -409.8478 440.50761 -66.403782 37.703941 1350.2227 -409.8478 0 1631600 -409.85494 -409.85494 119.01379 230.00244 28.159343 98.879595 -409.85494 0 1631700 -409.85545 -409.85545 -2.930584 -6.1439643 -0.70156867 -1.946219 -409.85545 0 1631800 -409.85546 -409.85546 -1.4462652 -0.86109867 -2.3774205 -1.1002765 -409.85546 0 1631900 -409.85546 -409.85546 -1.6326548 -0.92470198 -2.2762262 -1.6970362 -409.85546 0 1632000 -409.85546 -409.85546 0.3683406 0.86041735 -0.21726964 0.46187408 -409.85546 0 1632100 -409.85546 -409.85546 0.12137862 0.58839819 -0.072164908 -0.15209742 -409.85546 0 1632200 -409.85546 -409.85546 0.089272409 -0.14713211 0.18463756 0.23031177 -409.85546 0 1632300 -409.85546 -409.85546 -0.13329975 -0.17697318 -0.18719641 -0.035729664 -409.85546 0 1632400 -409.85546 -409.85546 -0.0018175814 -0.0026888312 -0.0021070882 -0.00065682482 -409.85546 0 1632410 -409.85546 -409.85546 -0.003461269 -0.002889208 -0.0036733607 -0.0038212381 -409.85546 0 Loop time of 0.730747 on 1 procs for 833 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.847804385 -409.855462059 -409.855462059 Force two-norm initial, final = 1.21607 5.20871e-06 Force max component initial, final = 1.15659 3.27278e-06 Final line search alpha, max atom move = 1 3.27278e-06 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60905 | 0.60905 | 0.60905 | 0.0 | 83.35 Neigh | 0.026031 | 0.026031 | 0.026031 | 0.0 | 3.56 Comm | 0.022855 | 0.022855 | 0.022855 | 0.0 | 3.13 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.03 Modify | 0.00082994 | 0.00082994 | 0.00082994 | 0.0 | 0.11 Other | | 0.0718 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3605 ave 3605 max 3605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 1632410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632410 -409.76637 -409.76637 391.13834 -98.713734 40.858022 1231.2707 -409.76637 0 1632500 -409.77254 -409.77254 21.49924 27.214844 13.280655 24.002222 -409.77254 0 1632600 -409.77256 -409.77256 0.12381227 -0.059009547 0.12273121 0.30771516 -409.77256 0 1632700 -409.77256 -409.77256 0.34068019 0.38166803 -0.19418321 0.83455574 -409.77256 0 1632800 -409.77256 -409.77256 -0.50528375 -0.38875233 -0.4693957 -0.65770323 -409.77256 0 1632900 -409.77256 -409.77256 -0.084592714 -0.11879485 -0.18905866 0.054075359 -409.77256 0 1633000 -409.77256 -409.77256 -0.043195132 -0.017260129 -0.030232462 -0.082092804 -409.77256 0 1633044 -409.77256 -409.77256 -0.004105873 -0.018534926 -0.012232631 0.018449938 -409.77256 0 Loop time of 0.542322 on 1 procs for 634 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.766370801 -409.772562923 -409.772562923 Force two-norm initial, final = 1.10964 2.76427e-05 Force max component initial, final = 1.05509 1.58908e-05 Final line search alpha, max atom move = 1 1.58908e-05 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44555 | 0.44555 | 0.44555 | 0.0 | 82.16 Neigh | 0.02715 | 0.02715 | 0.02715 | 0.0 | 5.01 Comm | 0.01743 | 0.01743 | 0.01743 | 0.0 | 3.21 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 0.12 Other | | 0.05145 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 1633044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633044 -409.69554 -409.69554 314.1294 -142.97095 27.323601 1058.0356 -409.69554 0 1633100 -409.69994 -409.69994 -16.766818 -66.117566 25.42701 -9.6098978 -409.69994 0 1633200 -409.70008 -409.70008 -9.7136889 -8.3919648 -10.195119 -10.553983 -409.70008 0 1633300 -409.70009 -409.70009 -0.14499263 0.15569452 -0.11737666 -0.47329574 -409.70009 0 1633400 -409.70009 -409.70009 -0.03986391 -0.5278417 0.56669101 -0.15844104 -409.70009 0 1633500 -409.70009 -409.70009 -0.0072688445 0.0091924466 -0.0092343639 -0.021764616 -409.70009 0 1633600 -409.70009 -409.70009 -0.0033388317 -0.0048409106 -0.0016947799 -0.0034808046 -409.70009 0 1633700 -409.70009 -409.70009 -0.00082618874 -0.00075703311 -0.0012512016 -0.00047033152 -409.70009 0 1633800 -409.70009 -409.70009 -2.8722292e-06 -0.00042149304 -0.00041968248 0.00083255883 -409.70009 0 1633900 -409.70009 -409.70009 9.7494776e-09 -1.5330015e-08 5.7933722e-08 -1.3355273e-08 -409.70009 0 1633949 -409.70009 -409.70009 -6.26397e-09 -2.4252623e-09 -7.5951847e-09 -8.771463e-09 -409.70009 0 Loop time of 0.767244 on 1 procs for 905 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.69553928 -409.700086861 -409.700086861 Force two-norm initial, final = 0.958456 1.82465e-11 Force max component initial, final = 0.906951 7.51804e-12 Final line search alpha, max atom move = 1 7.51804e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63742 | 0.63742 | 0.63742 | 0.0 | 83.08 Neigh | 0.030337 | 0.030337 | 0.030337 | 0.0 | 3.95 Comm | 0.024518 | 0.024518 | 0.024518 | 0.0 | 3.20 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.00084758 | 0.00084758 | 0.00084758 | 0.0 | 0.11 Other | | 0.07394 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 1633949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633949 -409.63455 -409.63455 250.87072 -143.99225 18.677496 877.92693 -409.63455 0 1634000 -409.63762 -409.63762 25.98749 33.883803 6.5121902 37.566478 -409.63762 0 1634100 -409.63772 -409.63772 -1.278344 0.49603278 -0.81707949 -3.5139853 -409.63772 0 1634200 -409.63772 -409.63772 -0.003779836 -0.03876161 -0.0042774966 0.031699598 -409.63772 0 1634300 -409.63772 -409.63772 -0.0018364511 -0.0024926389 -0.0011462566 -0.0018704577 -409.63772 0 1634400 -409.63772 -409.63772 6.8249913e-08 1.2831591e-06 -1.0668275e-06 -1.1581856e-08 -409.63772 0 1634477 -409.63772 -409.63772 3.1525404e-08 -3.203137e-08 6.7319873e-08 5.9287708e-08 -409.63772 0 Loop time of 0.463941 on 1 procs for 528 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.634554754 -409.63771531 -409.63771531 Force two-norm initial, final = 0.798829 8.24124e-11 Force max component initial, final = 0.752769 5.77336e-11 Final line search alpha, max atom move = 1 5.77336e-11 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38065 | 0.38065 | 0.38065 | 0.0 | 82.05 Neigh | 0.022859 | 0.022859 | 0.022859 | 0.0 | 4.93 Comm | 0.014889 | 0.014889 | 0.014889 | 0.0 | 3.21 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.12 Other | | 0.0449 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 51 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1634477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634477 -409.58365 -409.58365 211.19513 -91.988341 18.900478 706.67325 -409.58365 0 1634500 -409.58559 -409.58559 -11.051992 -0.80546665 -6.167648 -26.182862 -409.58559 0 1634600 -409.58574 -409.58574 1.2578857 -2.3182051 12.192782 -6.1009196 -409.58574 0 1634700 -409.58574 -409.58574 2.2596721 4.2138499 2.5789971 -0.013830564 -409.58574 0 1634800 -409.58574 -409.58574 -0.20211913 -1.1797993 0.6762943 -0.10285237 -409.58574 0 1634900 -409.58574 -409.58574 0.46513317 0.57317358 0.40553533 0.4166906 -409.58574 0 1635000 -409.58574 -409.58574 -0.0034371177 -0.073151333 0.05883529 0.0040046899 -409.58574 0 1635100 -409.58574 -409.58574 -0.0028821087 -0.042178023 -0.030479936 0.064011632 -409.58574 0 1635200 -409.58574 -409.58574 0.0018156525 0.0018698361 -0.012570857 0.016147978 -409.58574 0 1635274 -409.58574 -409.58574 0.0010308895 0.0044459449 -0.0021057207 0.00075244421 -409.58574 0 Loop time of 0.708315 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 = -409.583653383 -409.585741253 -409.585741253 Force two-norm initial, final = 0.640848 4.29941e-06 Force max component initial, final = 0.606066 3.81405e-06 Final line search alpha, max atom move = 1 3.81405e-06 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58282 | 0.58282 | 0.58282 | 0.0 | 82.28 Neigh | 0.032225 | 0.032225 | 0.032225 | 0.0 | 4.55 Comm | 0.022851 | 0.022851 | 0.022851 | 0.0 | 3.23 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.00086284 | 0.00086284 | 0.00086284 | 0.0 | 0.12 Other | | 0.06939 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 69 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 : 1635274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635274 -409.54373 -409.54373 176.30429 -27.105041 19.036794 536.98112 -409.54373 0 1635300 -409.5449 -409.5449 -0.75301792 -10.290839 3.7649483 4.2668371 -409.5449 0 1635400 -409.54497 -409.54497 -0.20390488 -1.2081516 -0.32032695 0.91676396 -409.54497 0 1635500 -409.54498 -409.54498 0.0020598716 -0.94903606 0.83165734 0.12355834 -409.54498 0 1635600 -409.54498 -409.54498 -0.018183905 -0.02578176 -0.018791429 -0.0099785248 -409.54498 0 1635700 -409.54498 -409.54498 1.9135274e-05 2.5610208e-05 1.7578079e-05 1.4217534e-05 -409.54498 0 1635795 -409.54498 -409.54498 -4.419571e-09 -1.2873169e-08 -1.0507589e-08 1.0122045e-08 -409.54498 0 Loop time of 0.446995 on 1 procs for 521 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.543733759 -409.544976387 -409.544976387 Force two-norm initial, final = 0.48455 2.43619e-11 Force max component initial, final = 0.460622 1.10448e-11 Final line search alpha, max atom move = 1 1.10448e-11 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36546 | 0.36546 | 0.36546 | 0.0 | 81.76 Neigh | 0.023921 | 0.023921 | 0.023921 | 0.0 | 5.35 Comm | 0.014525 | 0.014525 | 0.014525 | 0.0 | 3.25 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.02 Modify | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.12 Other | | 0.04247 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 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 : 1635795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635795 -409.51589 -409.51589 127.79878 9.1797141 12.548163 361.66847 -409.51589 0 1635800 -409.51631 -409.51631 -95.994839 -72.800337 -78.283554 -136.90063 -409.51631 0 1635900 -409.51647 -409.51647 0.54196309 -0.10684802 0.081593809 1.6511435 -409.51647 0 1636000 -409.51647 -409.51647 -0.56573615 0.032513694 -0.72005706 -1.0096651 -409.51647 0 1636100 -409.51647 -409.51647 -0.42542798 -0.85856427 -0.30730608 -0.1104136 -409.51647 0 1636200 -409.51647 -409.51647 -0.084245013 -0.062981057 0.58473573 -0.77448971 -409.51647 0 1636300 -409.51647 -409.51647 -0.058425975 0.12603799 -0.097713902 -0.20360201 -409.51647 0 1636400 -409.51647 -409.51647 -0.0052558817 -0.0084206364 -0.016805198 0.0094581894 -409.51647 0 1636500 -409.51647 -409.51647 -0.0027228667 -0.0025734296 -0.0027149725 -0.0028801981 -409.51647 0 1636600 -409.51647 -409.51647 -5.153152e-05 -5.4024805e-05 -4.8330363e-05 -5.2239391e-05 -409.51647 0 1636700 -409.51647 -409.51647 -3.1655179e-09 -4.1218772e-08 2.6047108e-08 5.675111e-09 -409.51647 0 1636722 -409.51647 -409.51647 -1.6357149e-08 1.1563327e-08 -6.047099e-08 -1.6378304e-10 -409.51647 0 Loop time of 0.777896 on 1 procs for 927 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 = -409.515886013 -409.516474413 -409.516474413 Force two-norm initial, final = 0.326622 5.47021e-11 Force max component initial, final = 0.31029 5.18867e-11 Final line search alpha, max atom move = 1 5.18867e-11 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65792 | 0.65792 | 0.65792 | 0.0 | 84.58 Neigh | 0.016639 | 0.016639 | 0.016639 | 0.0 | 2.14 Comm | 0.024149 | 0.024149 | 0.024149 | 0.0 | 3.10 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.00091815 | 0.00091815 | 0.00091815 | 0.0 | 0.12 Other | | 0.07808 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3596 ave 3596 max 3596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1636722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636722 -409.50124 -409.50124 66.108015 14.394242 0.65927217 183.27053 -409.50124 0 1636800 -409.50141 -409.50141 1.1652633 1.6059909 1.6960233 0.19377572 -409.50141 0 1636900 -409.50141 -409.50141 1.6083814 1.8250918 0.33182228 2.6682301 -409.50141 0 1637000 -409.50141 -409.50141 0.1189928 -0.032316061 0.28354469 0.10574976 -409.50141 0 1637100 -409.50141 -409.50141 -0.002084676 0.066938734 -0.11479201 0.041599249 -409.50141 0 1637200 -409.50141 -409.50141 0.00047649977 0.00064476302 0.00033532591 0.00044941039 -409.50141 0 1637300 -409.50141 -409.50141 -7.8085889e-08 -7.3136618e-08 6.2418061e-08 -2.2353911e-07 -409.50141 0 1637400 -409.50141 -409.50141 2.7680903e-09 1.2115503e-08 2.5091715e-09 -6.3204036e-09 -409.50141 0 1637426 -409.50141 -409.50141 3.222396e-08 1.0221079e-08 3.5396673e-08 5.1054129e-08 -409.50141 0 Loop time of 0.590193 on 1 procs for 704 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.501243317 -409.50140641 -409.50140641 Force two-norm initial, final = 0.166412 5.41727e-11 Force max component initial, final = 0.157255 4.3807e-11 Final line search alpha, max atom move = 1 4.3807e-11 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50243 | 0.50243 | 0.50243 | 0.0 | 85.13 Neigh | 0.0092051 | 0.0092051 | 0.0092051 | 0.0 | 1.56 Comm | 0.018362 | 0.018362 | 0.018362 | 0.0 | 3.11 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.03 Modify | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.13 Other | | 0.05926 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 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 : 1637426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637426 -409.50066 -409.50066 3.1628877 13.131902 -12.506729 8.8634903 -409.50066 0 1637500 -409.50067 -409.50067 0.82825962 1.8898403 0.50629231 0.088646254 -409.50067 0 1637600 -409.50067 -409.50067 0.63052176 1.564379 0.05836322 0.26882306 -409.50067 0 1637700 -409.50067 -409.50067 0.74572269 0.09976328 0.74678759 1.3906172 -409.50067 0 1637800 -409.50067 -409.50067 0.049256256 0.07686491 0.082006079 -0.011102221 -409.50067 0 1637900 -409.50067 -409.50067 -1.710511e-07 -5.5131397e-06 2.1046099e-06 2.8953765e-06 -409.50067 0 1637995 -409.50067 -409.50067 -1.1812741e-09 1.5217452e-09 7.0159999e-10 -5.7671674e-09 -409.50067 0 Loop time of 0.463633 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 = -409.500658624 -409.500668266 -409.500668266 Force two-norm initial, final = 0.0218145 1.0352e-11 Force max component initial, final = 0.0112685 4.94882e-12 Final line search alpha, max atom move = 1 4.94882e-12 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39965 | 0.39965 | 0.39965 | 0.0 | 86.20 Neigh | 0.0020914 | 0.0020914 | 0.0020914 | 0.0 | 0.45 Comm | 0.014242 | 0.014242 | 0.014242 | 0.0 | 3.07 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.000561 | 0.000561 | 0.000561 | 0.0 | 0.12 Other | | 0.04699 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1637995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637995 -409.51406 -409.51406 -59.802767 8.9025797 -26.038042 -162.27284 -409.51406 0 1638000 -409.51415 -409.51415 -28.822577 -64.730718 54.718661 -76.455675 -409.51415 0 1638100 -409.51419 -409.51419 0.056206737 -0.60900413 0.31967222 0.45795212 -409.51419 0 1638184 -409.51419 -409.51419 0.0066635215 0.025773355 -0.0046015411 -0.0011812493 -409.51419 0 Loop time of 0.164782 on 1 procs for 189 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 = -409.514059339 -409.514193061 -409.514193061 Force two-norm initial, final = 0.148964 5.15221e-05 Force max component initial, final = 0.139247 2.21146e-05 Final line search alpha, max atom move = 1 2.21146e-05 Iterations, force evaluations = 189 378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13519 | 0.13519 | 0.13519 | 0.0 | 82.04 Neigh | 0.0079973 | 0.0079973 | 0.0079973 | 0.0 | 4.85 Comm | 0.0052581 | 0.0052581 | 0.0052581 | 0.0 | 3.19 Output | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.02 Modify | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.11 Other | | 0.0161 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3596 ave 3596 max 3596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 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 : 1638184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638184 -409.54045 -409.54045 -122.48527 5.1246948 -38.896894 -333.6836 -409.54045 0 1638200 -409.54092 -409.54092 -8.1374277 -1.1613863 -17.373267 -5.8776297 -409.54092 0 1638300 -409.54097 -409.54097 -7.3761566 -23.45245 -7.819192 9.143172 -409.54097 0 1638400 -409.54098 -409.54098 0.76483639 0.77744761 1.3732907 0.1437709 -409.54098 0 1638500 -409.54098 -409.54098 1.0479201 0.82213246 2.1835454 0.13808233 -409.54098 0 1638600 -409.54098 -409.54098 0.0038439167 -0.027418911 0.023998275 0.014952386 -409.54098 0 1638700 -409.54098 -409.54098 -0.00014594626 -0.00012621709 -0.00019454801 -0.00011707368 -409.54098 0 1638800 -409.54098 -409.54098 -2.7702356e-08 -2.3191871e-06 3.3547631e-06 -1.1186831e-06 -409.54098 0 1638836 -409.54098 -409.54098 -5.5793844e-08 -1.7520312e-06 3.2488238e-06 -1.6641741e-06 -409.54098 0 Loop time of 0.563833 on 1 procs for 652 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.540446508 -409.540975956 -409.540975956 Force two-norm initial, final = 0.302963 3.52573e-09 Force max component initial, final = 0.286319 2.7874e-09 Final line search alpha, max atom move = 1 2.7874e-09 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46982 | 0.46982 | 0.46982 | 0.0 | 83.33 Neigh | 0.019393 | 0.019393 | 0.019393 | 0.0 | 3.44 Comm | 0.017787 | 0.017787 | 0.017787 | 0.0 | 3.15 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00065279 | 0.00065279 | 0.00065279 | 0.0 | 0.12 Other | | 0.05604 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15593 ave 15593 max 15593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15593 Ave neighs/atom = 134.422 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 : 1638836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638836 -409.57874 -409.57874 -174.70391 27.470815 -46.289349 -505.29318 -409.57874 0 1638900 -409.57989 -409.57989 18.825989 26.80714 8.9387866 20.732042 -409.57989 0 1639000 -409.57991 -409.57991 1.7204246 2.640961 1.8625315 0.65778142 -409.57991 0 1639100 -409.57991 -409.57991 0.059680098 0.061060062 0.057427229 0.060553003 -409.57991 0 1639200 -409.57991 -409.57991 4.015911e-05 0.0012261948 -0.0013543676 0.00024865018 -409.57991 0 1639300 -409.57991 -409.57991 2.3660308e-07 9.8859221e-07 -3.5889806e-07 8.0115073e-08 -409.57991 0 1639400 -409.57991 -409.57991 -2.5961895e-09 3.9086789e-09 -9.6041673e-09 -2.0930803e-09 -409.57991 0 1639407 -409.57991 -409.57991 2.3141106e-09 3.9245417e-09 3.1584034e-10 2.7019496e-09 -409.57991 0 Loop time of 0.4894 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 = -409.578737192 -409.579911749 -409.579911749 Force two-norm initial, final = 0.456865 7.77408e-12 Force max component initial, final = 0.433517 3.36633e-12 Final line search alpha, max atom move = 1 3.36633e-12 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40558 | 0.40558 | 0.40558 | 0.0 | 82.87 Neigh | 0.019284 | 0.019284 | 0.019284 | 0.0 | 3.94 Comm | 0.015978 | 0.015978 | 0.015978 | 0.0 | 3.26 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.11 Other | | 0.04788 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 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 : 1639407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639407 -409.6283 -409.6283 -214.96542 78.35901 -44.697479 -678.55779 -409.6283 0 1639500 -409.63034 -409.63034 9.0500743 12.114948 27.207009 -12.171734 -409.63034 0 1639600 -409.63036 -409.63036 1.4975739 0.15108992 2.7012635 1.6403683 -409.63036 0 1639700 -409.63036 -409.63036 0.071734263 0.028260566 -0.061162117 0.24810434 -409.63036 0 1639800 -409.63036 -409.63036 0.037379887 0.049359697 0.038594518 0.024185446 -409.63036 0 1639847 -409.63036 -409.63036 0.0003471831 0.0001677611 -0.00018297738 0.0010567656 -409.63036 0 Loop time of 0.388352 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 = -409.628300102 -409.630358591 -409.630358591 Force two-norm initial, final = 0.613359 2.61527e-06 Force max component initial, final = 0.58207 9.06547e-07 Final line search alpha, max atom move = 1 9.06547e-07 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30941 | 0.30941 | 0.30941 | 0.0 | 79.67 Neigh | 0.028412 | 0.028412 | 0.028412 | 0.0 | 7.32 Comm | 0.013037 | 0.013037 | 0.013037 | 0.0 | 3.36 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.11 Other | | 0.03697 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 Neighbor list builds = 65 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 : 1639847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639847 -409.689 -409.689 -256.21221 122.84005 -38.658165 -852.8185 -409.689 0 1639900 -409.69206 -409.69206 42.006248 30.63771 48.825168 46.555865 -409.69206 0 1640000 -409.6922 -409.6922 -2.3351231 -26.724755 9.8463707 9.8730151 -409.6922 0 1640100 -409.6922 -409.6922 -0.097630181 -0.68111287 -0.903468 1.2916903 -409.6922 0 1640200 -409.6922 -409.6922 -0.015486281 0.51188984 -1.0187795 0.46043081 -409.6922 0 1640300 -409.6922 -409.6922 -0.00021014683 -0.0016060422 0.00035647505 0.00061912662 -409.6922 0 1640400 -409.6922 -409.6922 9.3221113e-06 7.2522433e-05 5.0139513e-06 -4.957005e-05 -409.6922 0 1640500 -409.6922 -409.6922 -8.5148293e-09 7.5526927e-09 6.4852125e-09 -3.9582393e-08 -409.6922 0 1640520 -409.6922 -409.6922 -4.0196043e-08 -5.5350828e-08 -2.1588267e-08 -4.3649035e-08 -409.6922 0 Loop time of 0.604515 on 1 procs for 673 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.689002118 -409.692202365 -409.692202365 Force two-norm initial, final = 0.770868 6.41602e-11 Force max component initial, final = 0.731394 4.74511e-11 Final line search alpha, max atom move = 1 4.74511e-11 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48869 | 0.48869 | 0.48869 | 0.0 | 80.84 Neigh | 0.035545 | 0.035545 | 0.035545 | 0.0 | 5.88 Comm | 0.020077 | 0.020077 | 0.020077 | 0.0 | 3.32 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.03 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.11 Other | | 0.05937 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 1640520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640520 -409.76121 -409.76121 -311.0733 124.28778 -37.804734 -1019.703 -409.76121 0 1640600 -409.76578 -409.76578 24.087216 2.3762706 44.436993 25.448383 -409.76578 0 1640700 -409.76581 -409.76581 0.71659817 1.2058647 1.1037486 -0.15981875 -409.76581 0 1640800 -409.76581 -409.76581 1.3891325 3.4151239 1.129684 -0.37741027 -409.76581 0 1640900 -409.76581 -409.76581 0.19600672 0.1197836 0.25486619 0.21337038 -409.76581 0 1641000 -409.76581 -409.76581 -0.022547036 -0.068025819 0.017783457 -0.017398747 -409.76581 0 1641100 -409.76581 -409.76581 8.6265621e-05 -0.00028256797 4.3086716e-05 0.00049827811 -409.76581 0 1641200 -409.76581 -409.76581 9.2923854e-06 -0.00010698676 -2.9840004e-05 0.00016470392 -409.76581 0 1641296 -409.76581 -409.76581 3.699693e-08 4.0321478e-08 2.379899e-08 4.6870322e-08 -409.76581 0 Loop time of 0.648602 on 1 procs for 776 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.761213347 -409.765807641 -409.765807641 Force two-norm initial, final = 0.918232 5.97917e-11 Force max component initial, final = 0.87429 4.01916e-11 Final line search alpha, max atom move = 1 4.01916e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54284 | 0.54284 | 0.54284 | 0.0 | 83.69 Neigh | 0.018987 | 0.018987 | 0.018987 | 0.0 | 2.93 Comm | 0.020821 | 0.020821 | 0.020821 | 0.0 | 3.21 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.12 Other | | 0.06505 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 1641296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641296 -409.84568 -409.84568 -375.14685 83.097306 -43.936716 -1164.6011 -409.84568 0 1641300 -409.84857 -409.84857 -1186.5727 -1987.659 -1133.1893 -438.86985 -409.84857 0 1641400 -409.85179 -409.85179 -6.6413283 -10.173469 -5.9482416 -3.8022746 -409.85179 0 1641500 -409.8518 -409.8518 -1.8435327 -3.4940248 2.3648216 -4.4013948 -409.8518 0 1641600 -409.8518 -409.8518 -0.744121 -1.5014236 -0.84374328 0.11280392 -409.8518 0 1641700 -409.8518 -409.8518 -0.12725364 -0.12751222 -0.11868813 -0.13556056 -409.8518 0 1641800 -409.8518 -409.8518 -0.081925431 -0.17448897 -0.018334639 -0.052952687 -409.8518 0 1641900 -409.8518 -409.8518 -0.023503428 -0.026474724 -0.020550582 -0.023484978 -409.8518 0 1642000 -409.8518 -409.8518 -0.0019469277 0.23973876 -0.062202799 -0.18337674 -409.8518 0 1642100 -409.8518 -409.8518 0.0056424967 0.0064896768 0.0046293116 0.0058085018 -409.8518 0 1642200 -409.8518 -409.8518 5.6117559e-09 -2.4724646e-08 3.2200301e-08 9.3596132e-09 -409.8518 0 1642232 -409.8518 -409.8518 -2.7306128e-08 1.3351353e-09 -5.825345e-08 -2.5000068e-08 -409.8518 0 Loop time of 0.809931 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 = -409.845678463 -409.85180126 -409.85180126 Force two-norm initial, final = 1.04474 2.04655e-10 Force max component initial, final = 0.998212 5.77208e-11 Final line search alpha, max atom move = 1 5.77208e-11 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66427 | 0.66427 | 0.66427 | 0.0 | 82.02 Neigh | 0.037683 | 0.037683 | 0.037683 | 0.0 | 4.65 Comm | 0.026384 | 0.026384 | 0.026384 | 0.0 | 3.26 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.03 Modify | 0.00093603 | 0.00093603 | 0.00093603 | 0.0 | 0.12 Other | | 0.08043 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 1642232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642232 -409.94268 -409.94268 -422.3102 42.573701 -41.475363 -1268.0289 -409.94268 0 1642300 -409.94996 -409.94996 41.611874 83.012016 80.615269 -38.791664 -409.94996 0 1642400 -409.95015 -409.95015 -3.6081396 -3.1526085 -5.1698896 -2.5019207 -409.95015 0 1642500 -409.95015 -409.95015 -1.0590301 -1.5493014 3.8135811 -5.4413699 -409.95015 0 1642600 -409.95015 -409.95015 -0.010595932 -0.0048341306 0.0024906528 -0.029444319 -409.95015 0 1642700 -409.95015 -409.95015 -5.511382e-05 -6.6972281e-05 -4.7085283e-05 -5.1283897e-05 -409.95015 0 1642702 -409.95015 -409.95015 -9.736522e-06 0.00021510837 -0.00029336068 4.9042745e-05 -409.95015 0 Loop time of 0.434759 on 1 procs for 470 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 = -409.942675774 -409.950154485 -409.950154485 Force two-norm initial, final = 1.13701 3.17989e-07 Force max component initial, final = 1.08646 2.51261e-07 Final line search alpha, max atom move = 1 2.51261e-07 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3348 | 0.3348 | 0.3348 | 0.0 | 77.01 Neigh | 0.043918 | 0.043918 | 0.043918 | 0.0 | 10.10 Comm | 0.014993 | 0.014993 | 0.014993 | 0.0 | 3.45 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.03 Modify | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.11 Other | | 0.04047 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 101 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 : 1642702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642702 -410.05049 -410.05049 -433.1774 27.4002 -14.181169 -1312.7512 -410.05049 0 1642800 -410.05877 -410.05877 8.147128 16.24967 9.7472165 -1.5555025 -410.05877 0 1642900 -410.05879 -410.05879 -5.2674385 -5.6966168 -3.5495765 -6.5561221 -410.05879 0 1643000 -410.05879 -410.05879 -2.5316224 -5.6855286 -0.024958283 -1.8843803 -410.05879 0 1643100 -410.05879 -410.05879 -1.7014013 -0.91787861 -1.6942737 -2.4920517 -410.05879 0 1643200 -410.05879 -410.05879 0.33163847 0.42153798 0.1756408 0.39773664 -410.05879 0 1643300 -410.05879 -410.05879 0.0018249926 0.027365453 -0.047893555 0.026003079 -410.05879 0 1643400 -410.05879 -410.05879 -0.016218272 -0.080630677 0.11790609 -0.085930226 -410.05879 0 1643500 -410.05879 -410.05879 0.0056922336 0.0085246881 0.0051049544 0.0034470584 -410.05879 0 1643600 -410.05879 -410.05879 6.8759262e-06 6.9951089e-06 6.7138786e-06 6.918791e-06 -410.05879 0 1643700 -410.05879 -410.05879 5.2972637e-07 4.7963955e-07 5.5167924e-07 5.5786032e-07 -410.05879 0 1643768 -410.05879 -410.05879 1.3288277e-08 1.0011293e-08 1.0715897e-08 1.9137642e-08 -410.05879 0 Loop time of 0.912163 on 1 procs for 1066 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.050494078 -410.058789434 -410.058789434 Force two-norm initial, final = 1.1787 2.77437e-11 Force max component initial, final = 1.12433 1.63938e-11 Final line search alpha, max atom move = 1 1.63938e-11 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75832 | 0.75832 | 0.75832 | 0.0 | 83.13 Neigh | 0.031523 | 0.031523 | 0.031523 | 0.0 | 3.46 Comm | 0.029212 | 0.029212 | 0.029212 | 0.0 | 3.20 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.0010929 | 0.0010929 | 0.0010929 | 0.0 | 0.12 Other | | 0.09182 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 1643768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643768 -410.1646 -410.1646 -409.62964 21.764123 37.583487 -1288.2365 -410.1646 0 1643800 -410.17233 -410.17233 -13.350141 -13.524396 -45.210179 18.684151 -410.17233 0 1643900 -410.17293 -410.17293 -1.1025268 1.2334513 1.9424311 -6.4834628 -410.17293 0 1644000 -410.17294 -410.17294 -0.25956263 0.23876057 -0.50424303 -0.51320542 -410.17294 0 1644100 -410.17294 -410.17294 -0.20870624 -0.30663461 -0.15524239 -0.16424172 -410.17294 0 1644200 -410.17294 -410.17294 -0.0061663267 -0.0065494888 -0.0036365 -0.0083129912 -410.17294 0 1644300 -410.17294 -410.17294 -0.00032245982 0.00080348492 0.00088525789 -0.0026561223 -410.17294 0 1644400 -410.17294 -410.17294 -3.7913851e-05 6.0269851e-05 0.00022385474 -0.00039786614 -410.17294 0 1644500 -410.17294 -410.17294 -1.6412973e-06 -1.7890005e-06 -1.4318925e-06 -1.7029989e-06 -410.17294 0 1644513 -410.17294 -410.17294 -3.7015687e-08 3.04682e-06 1.752084e-05 -2.0678707e-05 -410.17294 0 Loop time of 0.640967 on 1 procs for 745 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.164604282 -410.172938855 -410.172938855 Force two-norm initial, final = 1.16021 2.34115e-08 Force max component initial, final = 1.1029 1.77077e-08 Final line search alpha, max atom move = 1 1.77077e-08 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51673 | 0.51673 | 0.51673 | 0.0 | 80.62 Neigh | 0.039857 | 0.039857 | 0.039857 | 0.0 | 6.22 Comm | 0.021431 | 0.021431 | 0.021431 | 0.0 | 3.34 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.03 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.11 Other | | 0.06204 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 99 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 : 1644513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644513 -410.27808 -410.27808 -363.57377 -0.00077359171 102.73902 -1193.4596 -410.27808 0 1644600 -410.28547 -410.28547 -8.0007277 -21.296627 -50.340453 47.634897 -410.28547 0 1644700 -410.28562 -410.28562 3.8862978 4.5339205 3.4106186 3.7143541 -410.28562 0 1644800 -410.28562 -410.28562 1.0847191 0.6825747 1.429283 1.1422997 -410.28562 0 1644900 -410.28562 -410.28562 0.61659296 -0.11335132 0.85637046 1.1067598 -410.28562 0 1645000 -410.28562 -410.28562 0.012827004 -0.40123294 0.38774349 0.05197046 -410.28562 0 1645100 -410.28562 -410.28562 -0.012343901 -0.12364534 -0.004856021 0.091469652 -410.28562 0 1645200 -410.28562 -410.28562 -0.031064384 -0.070732305 0.016558035 -0.039018883 -410.28562 0 1645300 -410.28562 -410.28562 -9.2545669e-06 2.8158599e-05 0.00021762836 -0.00027355066 -410.28562 0 1645400 -410.28562 -410.28562 -2.5964372e-09 -7.6017615e-09 7.0545693e-09 -7.2421195e-09 -410.28562 0 1645442 -410.28562 -410.28562 4.1138347e-09 1.9522926e-08 -3.6612218e-10 -6.8153e-09 -410.28562 0 Loop time of 0.818587 on 1 procs for 929 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.278082507 -410.285623278 -410.285623278 Force two-norm initial, final = 1.08166 2.92503e-11 Force max component initial, final = 1.02139 1.67001e-11 Final line search alpha, max atom move = 1 1.67001e-11 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65474 | 0.65474 | 0.65474 | 0.0 | 79.98 Neigh | 0.055753 | 0.055753 | 0.055753 | 0.0 | 6.81 Comm | 0.027715 | 0.027715 | 0.027715 | 0.0 | 3.39 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.00090313 | 0.00090313 | 0.00090313 | 0.0 | 0.11 Other | | 0.07929 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 Neighbor list builds = 123 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1645442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645442 -410.38267 -410.38267 -304.23074 -48.977637 170.70944 -1034.424 -410.38267 0 1645500 -410.38858 -410.38858 -6.1495998 -5.3322668 -1.5363685 -11.580164 -410.38858 0 1645600 -410.38868 -410.38868 -0.38460153 -1.5556115 -1.9519314 2.3537383 -410.38868 0 1645700 -410.38869 -410.38869 0.38185484 -0.44223352 -1.2252939 2.813092 -410.38869 0 1645800 -410.38869 -410.38869 -0.20295371 -0.6159349 -0.50181413 0.50888789 -410.38869 0 1645900 -410.38869 -410.38869 -0.34369277 -0.21177853 -0.38698145 -0.43231834 -410.38869 0 1646000 -410.38869 -410.38869 -0.02306536 -0.012816948 -0.11735495 0.060975817 -410.38869 0 1646100 -410.38869 -410.38869 -0.0079777954 -0.0068398906 -0.0085069472 -0.0085865483 -410.38869 0 1646200 -410.38869 -410.38869 2.8627198e-07 9.7233802e-07 6.5263927e-07 -7.6616136e-07 -410.38869 0 1646300 -410.38869 -410.38869 3.8209904e-09 -3.0201202e-09 4.2356137e-09 1.0247478e-08 -410.38869 0 1646352 -410.38869 -410.38869 2.6265643e-09 -2.5216247e-09 5.7272226e-10 9.8285954e-09 -410.38869 0 Loop time of 0.76518 on 1 procs for 910 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.382668079 -410.388686225 -410.388686225 Force two-norm initial, final = 0.950394 9.07051e-12 Force max component initial, final = 0.88502 8.41125e-12 Final line search alpha, max atom move = 1 8.41125e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62848 | 0.62848 | 0.62848 | 0.0 | 82.13 Neigh | 0.035893 | 0.035893 | 0.035893 | 0.0 | 4.69 Comm | 0.024898 | 0.024898 | 0.024898 | 0.0 | 3.25 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00089097 | 0.00089097 | 0.00089097 | 0.0 | 0.12 Other | | 0.07484 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 1646352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646352 -410.47007 -410.47007 -236.54097 -121.4101 234.41953 -822.63233 -410.47007 0 1646400 -410.47399 -410.47399 -29.792577 -33.022794 -42.108471 -14.246466 -410.47399 0 1646500 -410.47412 -410.47412 1.0208435 -2.4182233 -0.67373187 6.1544858 -410.47412 0 1646600 -410.47413 -410.47413 -1.2827439 -3.2549032 3.0276506 -3.6209792 -410.47413 0 1646700 -410.47413 -410.47413 2.1078535e-05 -0.0097772891 0.011377491 -0.001536966 -410.47413 0 1646800 -410.47413 -410.47413 -0.0019171111 -0.0023574733 -0.0037875099 0.00039365002 -410.47413 0 1646875 -410.47413 -410.47413 6.4898476e-06 -2.6583939e-05 -4.8482948e-06 5.0901777e-05 -410.47413 0 Loop time of 0.463326 on 1 procs for 523 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 = -410.470070139 -410.474126974 -410.474126974 Force two-norm initial, final = 0.782478 5.04835e-08 Force max component initial, final = 0.70365 4.35498e-08 Final line search alpha, max atom move = 1 4.35498e-08 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36133 | 0.36133 | 0.36133 | 0.0 | 77.99 Neigh | 0.041201 | 0.041201 | 0.041201 | 0.0 | 8.89 Comm | 0.015981 | 0.015981 | 0.015981 | 0.0 | 3.45 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.12 Other | | 0.04417 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 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 : 1646875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646875 -410.53355 -410.53355 -163.43417 -204.9342 289.41265 -574.78097 -410.53355 0 1646900 -410.53553 -410.53553 -10.24949 14.561293 -55.246693 9.936931 -410.53553 0 1647000 -410.53562 -410.53562 11.618751 1.053521 11.017131 22.7856 -410.53562 0 1647100 -410.53565 -410.53565 8.6639557 2.1479368 9.5566227 14.287308 -410.53565 0 1647200 -410.53566 -410.53566 3.6995924 2.5103505 -1.3826325 9.9710591 -410.53566 0 1647300 -410.53567 -410.53567 -0.049677106 -2.5557479 -0.081969121 2.4886857 -410.53567 0 1647400 -410.53567 -410.53567 -0.13316888 0.65629142 -0.33800991 -0.71778815 -410.53567 0 1647500 -410.53567 -410.53567 0.1335032 -0.1295321 0.25045169 0.27959 -410.53567 0 1647600 -410.53567 -410.53567 0.011818804 0.012230114 0.012184292 0.011042008 -410.53567 0 1647700 -410.53567 -410.53567 0.00020295315 0.00020632176 0.00016264427 0.00023989343 -410.53567 0 1647800 -410.53567 -410.53567 3.5558355e-08 8.2942776e-08 -1.1957275e-07 1.4330504e-07 -410.53567 0 1647835 -410.53567 -410.53567 -2.675343e-08 -2.8604031e-08 -2.5729406e-08 -2.5926852e-08 -410.53567 0 Loop time of 0.890052 on 1 procs for 960 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.533545551 -410.535672587 -410.535672587 Force two-norm initial, final = 0.606887 5.14109e-11 Force max component initial, final = 0.491559 2.44616e-11 Final line search alpha, max atom move = 1 2.44616e-11 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69813 | 0.69813 | 0.69813 | 0.0 | 78.44 Neigh | 0.074572 | 0.074572 | 0.074572 | 0.0 | 8.38 Comm | 0.030483 | 0.030483 | 0.030483 | 0.0 | 3.42 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.02 Modify | 0.0010145 | 0.0010145 | 0.0010145 | 0.0 | 0.11 Other | | 0.08564 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 Neighbor list builds = 167 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1647835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647835 -410.56952 -410.56952 -88.684563 -284.41375 332.70888 -314.34882 -410.56952 0 1647900 -410.57023 -410.57023 -2.8493894 6.051832 -4.6174367 -9.9825634 -410.57023 0 1648000 -410.57025 -410.57025 -1.9914501 1.3416549 -3.5104007 -3.8056045 -410.57025 0 1648100 -410.57025 -410.57025 -0.64133063 0.046392876 -0.41307048 -1.5573143 -410.57025 0 1648200 -410.57025 -410.57025 -0.0057078561 -0.16792572 0.28699322 -0.13619107 -410.57025 0 1648300 -410.57025 -410.57025 -0.0042062643 0.0035684641 0.012626906 -0.028814163 -410.57025 0 1648400 -410.57025 -410.57025 -0.00032503691 0.00045432202 -0.00098399803 -0.00044543473 -410.57025 0 1648500 -410.57025 -410.57025 -1.5539157e-05 -1.3945742e-05 -8.9917945e-06 -2.3679936e-05 -410.57025 0 1648600 -410.57025 -410.57025 5.6952083e-07 1.2704554e-06 -1.1178516e-07 5.4989227e-07 -410.57025 0 1648679 -410.57025 -410.57025 -3.3518825e-09 -4.3684527e-09 -7.5882579e-09 1.9010632e-09 -410.57025 0 Loop time of 0.72239 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 = -410.569515811 -410.570251977 -410.570251977 Force two-norm initial, final = 0.472964 8.64278e-12 Force max component initial, final = 0.284501 6.48638e-12 Final line search alpha, max atom move = 1 6.48638e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59424 | 0.59424 | 0.59424 | 0.0 | 82.26 Neigh | 0.030839 | 0.030839 | 0.030839 | 0.0 | 4.27 Comm | 0.023723 | 0.023723 | 0.023723 | 0.0 | 3.28 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00086594 | 0.00086594 | 0.00086594 | 0.0 | 0.12 Other | | 0.07258 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 1648679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648679 -410.57856 -410.57856 -20.472895 -348.12949 360.22406 -73.513255 -410.57856 0 1648700 -410.5787 -410.5787 4.5694024 10.224003 -0.58208999 4.0662939 -410.5787 0 1648800 -410.57871 -410.57871 -2.599528 -3.9652005 -0.0857226 -3.7476609 -410.57871 0 1648900 -410.57871 -410.57871 -0.087122769 -0.20931657 0.065822849 -0.11787459 -410.57871 0 1649000 -410.57871 -410.57871 -0.001987935 5.1812433e-05 -0.0024246818 -0.0035909356 -410.57871 0 1649035 -410.57871 -410.57871 -4.4163658e-06 -0.0018900761 -0.00099642307 0.0028732501 -410.57871 0 Loop time of 0.29822 on 1 procs for 356 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.578560816 -410.578709532 -410.578709532 Force two-norm initial, final = 0.434122 3.20983e-06 Force max component initial, final = 0.30801 2.45683e-06 Final line search alpha, max atom move = 1 2.45683e-06 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25294 | 0.25294 | 0.25294 | 0.0 | 84.82 Neigh | 0.0047989 | 0.0047989 | 0.0047989 | 0.0 | 1.61 Comm | 0.0093689 | 0.0093689 | 0.0093689 | 0.0 | 3.14 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.03 Modify | 0.00034738 | 0.00034738 | 0.00034738 | 0.0 | 0.12 Other | | 0.03068 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 1649035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649035 -410.56506 -410.56506 32.3501 -388.44191 368.21831 117.2739 -410.56506 0 1649100 -410.56527 -410.56527 -3.6330132 -1.1396972 -10.743882 0.98453982 -410.56527 0 1649200 -410.56527 -410.56527 0.41413437 0.2749626 0.55377187 0.41366865 -410.56527 0 1649300 -410.56527 -410.56527 0.036788395 0.1310859 -0.09291744 0.072196724 -410.56527 0 1649400 -410.56527 -410.56527 0.0015658327 0.0022922711 0.00031171406 0.0020935128 -410.56527 0 1649500 -410.56527 -410.56527 3.5936563e-06 -1.621199e-05 -2.8916884e-05 5.5909843e-05 -410.56527 0 1649600 -410.56527 -410.56527 1.1652641e-08 4.494975e-08 -1.0145434e-08 1.5360706e-10 -410.56527 0 1649630 -410.56527 -410.56527 -1.0094588e-09 8.3181365e-09 6.1791774e-10 -1.1964431e-08 -410.56527 0 Loop time of 0.478534 on 1 procs for 595 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 = -410.56506279 -410.565267817 -410.565267817 Force two-norm initial, final = 0.470512 2.02367e-11 Force max component initial, final = 0.332133 1.02296e-11 Final line search alpha, max atom move = 1 1.02296e-11 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41155 | 0.41155 | 0.41155 | 0.0 | 86.00 Neigh | 0.0017197 | 0.0017197 | 0.0017197 | 0.0 | 0.36 Comm | 0.014996 | 0.014996 | 0.014996 | 0.0 | 3.13 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.13 Other | | 0.04955 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1649630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649630 -410.56965 -410.56965 -12.008598 -1.1887883 7.073628 -41.910633 -410.56965 0 1649700 -410.56966 -410.56966 0.39783265 0.53433383 0.7459097 -0.086745589 -410.56966 0 1649800 -410.56966 -410.56966 0.082084197 0.14132087 -0.12730728 0.232239 -410.56966 0 1649900 -410.56966 -410.56966 -0.024465576 -0.028433279 -0.04056583 -0.0043976193 -410.56966 0 1650000 -410.56966 -410.56966 -0.00051773719 -0.00034029528 -0.00065780362 -0.00055511267 -410.56966 0 1650100 -410.56966 -410.56966 -5.3730772e-08 -6.1141294e-08 -7.3101925e-08 -2.6949097e-08 -410.56966 0 1650200 -410.56966 -410.56966 -1.4194736e-08 -4.5074774e-09 5.4773482e-09 -4.355408e-08 -410.56966 0 1650246 -410.56966 -410.56966 -1.5830209e-09 5.9623932e-10 -1.6257568e-09 -3.7195451e-09 -410.56966 0 Loop time of 0.501062 on 1 procs for 616 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.569653508 -410.569664606 -410.569664606 Force two-norm initial, final = 0.0388553 4.35684e-12 Force max component initial, final = 0.035836 3.18047e-12 Final line search alpha, max atom move = 1 3.18047e-12 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42989 | 0.42989 | 0.42989 | 0.0 | 85.80 Neigh | 0.003129 | 0.003129 | 0.003129 | 0.0 | 0.62 Comm | 0.015644 | 0.015644 | 0.015644 | 0.0 | 3.12 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.12 Other | | 0.05167 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1650246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650246 -410.54061 -410.54061 64.826594 -400.39028 357.76897 237.10109 -410.54061 0 1650300 -410.54109 -410.54109 22.751592 9.7543656 15.158415 43.341995 -410.54109 0 1650400 -410.54109 -410.54109 2.4095559 2.7677023 -0.50570078 4.9666662 -410.54109 0 1650500 -410.54109 -410.54109 2.0183558 3.3095987 -0.70874169 3.4542105 -410.54109 0 1650600 -410.54109 -410.54109 -3.0854595 -4.227084 -2.3490795 -2.6802151 -410.54109 0 1650700 -410.5411 -410.5411 -0.010981712 0.00019625967 -0.028415419 -0.0047259774 -410.5411 0 1650800 -410.5411 -410.5411 -0.0026038097 -0.0048324267 -0.00056164853 -0.002417354 -410.5411 0 1650851 -410.5411 -410.5411 0.0029577688 -0.0023803453 0.00622751 0.0050261415 -410.5411 0 Loop time of 0.497361 on 1 procs for 605 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.540606439 -410.541095299 -410.541095299 Force two-norm initial, final = 0.509072 7.23387e-06 Force max component initial, final = 0.342354 5.32366e-06 Final line search alpha, max atom move = 1 5.32366e-06 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4207 | 0.4207 | 0.4207 | 0.0 | 84.59 Neigh | 0.0090823 | 0.0090823 | 0.0090823 | 0.0 | 1.83 Comm | 0.016065 | 0.016065 | 0.016065 | 0.0 | 3.23 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00058866 | 0.00058866 | 0.00058866 | 0.0 | 0.12 Other | | 0.05081 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 1650851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650851 -410.50266 -410.50266 89.621065 -371.54644 326.66366 313.74597 -410.50266 0 1650900 -410.50339 -410.50339 -16.383114 -5.9353671 -41.058474 -2.155502 -410.50339 0 1651000 -410.5034 -410.5034 -0.041704576 -0.24758837 -0.31015817 0.43263281 -410.5034 0 1651100 -410.5034 -410.5034 0.041430565 0.038897044 0.049877611 0.035517038 -410.5034 0 1651200 -410.5034 -410.5034 0.0033307911 0.0031382802 0.0046507168 0.0022033761 -410.5034 0 1651300 -410.5034 -410.5034 -1.8888299e-08 -3.2139729e-08 -2.6809348e-08 2.2841796e-09 -410.5034 0 1651400 -410.5034 -410.5034 -5.153722e-09 -5.5919375e-09 -2.9251241e-10 -9.5767161e-09 -410.5034 0 1651418 -410.5034 -410.5034 -1.3246406e-09 -3.1135381e-10 -2.7555352e-09 -9.070327e-10 -410.5034 0 Loop time of 0.487659 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 = -410.50266075 -410.50339573 -410.50339573 Force two-norm initial, final = 0.513026 5.42977e-12 Force max component initial, final = 0.317705 2.35587e-12 Final line search alpha, max atom move = 1 2.35587e-12 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4104 | 0.4104 | 0.4104 | 0.0 | 84.16 Neigh | 0.011242 | 0.011242 | 0.011242 | 0.0 | 2.31 Comm | 0.015839 | 0.015839 | 0.015839 | 0.0 | 3.25 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 0.13 Other | | 0.04946 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 1651418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651418 -410.46204 -410.46204 116.17685 -284.65961 282.40387 350.7863 -410.46204 0 1651500 -410.46285 -410.46285 -9.1101507 -5.8289607 -11.36295 -10.138541 -410.46285 0 1651600 -410.46286 -410.46286 -2.7109772 -2.8188842 0.071993712 -5.3860411 -410.46286 0 1651700 -410.46286 -410.46286 -2.4361767 -4.3214498 -1.04525 -1.9418303 -410.46286 0 1651800 -410.46286 -410.46286 1.0770256 0.78731167 1.3492683 1.0944967 -410.46286 0 1651900 -410.46286 -410.46286 -0.032881191 -0.030881571 -0.082799023 0.01503702 -410.46286 0 1652000 -410.46286 -410.46286 0.00016476288 -0.00053327137 0.00016186361 0.00086569641 -410.46286 0 1652100 -410.46286 -410.46286 2.075415e-05 4.4594852e-05 6.4640148e-06 1.1203583e-05 -410.46286 0 1652200 -410.46286 -410.46286 -5.5563265e-08 -2.2871686e-08 -4.467773e-08 -9.9140381e-08 -410.46286 0 1652239 -410.46286 -410.46286 7.816369e-10 5.943806e-08 1.1242625e-09 -5.8217412e-08 -410.46286 0 Loop time of 0.697362 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 = -410.462043211 -410.462860771 -410.462860771 Force two-norm initial, final = 0.470899 7.17504e-11 Force max component initial, final = 0.299973 5.08445e-11 Final line search alpha, max atom move = 1 5.08445e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58847 | 0.58847 | 0.58847 | 0.0 | 84.39 Neigh | 0.015492 | 0.015492 | 0.015492 | 0.0 | 2.22 Comm | 0.022609 | 0.022609 | 0.022609 | 0.0 | 3.24 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00085688 | 0.00085688 | 0.00085688 | 0.0 | 0.12 Other | | 0.06977 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3618 ave 3618 max 3618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 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 : 1652239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652239 -410.42383 -410.42383 147.14129 -144.88333 230.2833 356.0239 -410.42383 0 1652300 -410.42457 -410.42457 -0.69676038 0.20782253 -4.2226342 1.9245305 -410.42457 0 1652400 -410.42457 -410.42457 1.1080536 1.8663692 1.214806 0.24298554 -410.42457 0 1652500 -410.42457 -410.42457 0.55013887 0.16488428 1.3808585 0.10467383 -410.42457 0 1652600 -410.42457 -410.42457 0.39445104 -3.8839737 2.9955517 2.0717751 -410.42457 0 1652700 -410.42458 -410.42458 -0.43164159 -0.62334434 -0.23042373 -0.44115669 -410.42458 0 1652800 -410.42458 -410.42458 0.002350998 0.011090909 -0.001443793 -0.0025941222 -410.42458 0 1652900 -410.42458 -410.42458 0.0022066156 -0.00050251817 0.004459284 0.0026630809 -410.42458 0 1653000 -410.42458 -410.42458 -3.1649736e-06 -0.00022992431 8.0964981e-05 0.0001394644 -410.42458 0 1653100 -410.42458 -410.42458 5.2224396e-09 1.8867773e-08 2.9239072e-09 -6.124361e-09 -410.42458 0 1653132 -410.42458 -410.42458 1.0707157e-08 2.7873984e-08 4.5948689e-09 -3.4738283e-10 -410.42458 0 Loop time of 0.730622 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 = -410.423828465 -410.424575016 -410.424575016 Force two-norm initial, final = 0.399796 2.67591e-11 Force max component initial, final = 0.304478 2.38441e-11 Final line search alpha, max atom move = 1 2.38441e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61882 | 0.61882 | 0.61882 | 0.0 | 84.70 Neigh | 0.015922 | 0.015922 | 0.015922 | 0.0 | 2.18 Comm | 0.022772 | 0.022772 | 0.022772 | 0.0 | 3.12 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.12 Other | | 0.07205 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 1653132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653132 -410.39179 -410.39179 165.62358 -2.2612213 172.27493 326.85702 -410.39179 0 1653200 -410.39234 -410.39234 5.9476723 10.999354 1.1196316 5.7240312 -410.39234 0 1653300 -410.39234 -410.39234 -0.28568522 0.073618152 -0.18534128 -0.74533252 -410.39234 0 1653400 -410.39235 -410.39235 -0.31106411 -0.25423945 -0.5556383 -0.12331459 -410.39235 0 1653500 -410.39235 -410.39235 -0.010702751 -0.21532959 0.27178407 -0.088562736 -410.39235 0 1653600 -410.39235 -410.39235 0.0013926978 -0.0046140721 0.011441789 -0.0026496237 -410.39235 0 1653700 -410.39235 -410.39235 -0.00022578653 -4.7644997e-05 -0.00033598921 -0.00029372537 -410.39235 0 1653800 -410.39235 -410.39235 -2.0945748e-06 -4.9433862e-06 -4.5218353e-07 -8.8815465e-07 -410.39235 0 1653900 -410.39235 -410.39235 -1.4185448e-08 1.8364947e-08 -3.4320681e-08 -2.6600609e-08 -410.39235 0 1653969 -410.39235 -410.39235 -8.9907044e-10 7.6616885e-09 -5.0690129e-09 -5.2898869e-09 -410.39235 0 Loop time of 0.699852 on 1 procs for 837 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.39178548 -410.392345248 -410.392345248 Force two-norm initial, final = 0.330591 9.6374e-12 Force max component initial, final = 0.279564 6.55412e-12 Final line search alpha, max atom move = 1 6.55412e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59498 | 0.59498 | 0.59498 | 0.0 | 85.01 Neigh | 0.011763 | 0.011763 | 0.011763 | 0.0 | 1.68 Comm | 0.021723 | 0.021723 | 0.021723 | 0.0 | 3.10 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00090933 | 0.00090933 | 0.00090933 | 0.0 | 0.13 Other | | 0.07033 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 1653969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653969 -410.36884 -410.36884 147.19283 77.825717 107.54559 256.20719 -410.36884 0 1654000 -410.36912 -410.36912 6.2052474 7.076704 8.9569562 2.5820821 -410.36912 0 1654100 -410.36914 -410.36914 -1.2007563 -1.4459417 -1.108161 -1.0481662 -410.36914 0 1654200 -410.36914 -410.36914 -1.7059204 -2.5680201 -2.0474604 -0.50228081 -410.36914 0 1654300 -410.36914 -410.36914 -0.84959596 -1.4757945 -0.86437522 -0.20861815 -410.36914 0 1654400 -410.36914 -410.36914 0.083238209 0.12466255 0.070584021 0.054468056 -410.36914 0 1654500 -410.36914 -410.36914 0.0063931699 0.0051339939 -9.5221018e-05 0.014140737 -410.36914 0 1654561 -410.36914 -410.36914 -0.0037479946 -0.0042258709 -0.0023533525 -0.0046647603 -410.36914 0 Loop time of 0.501733 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 = -410.368838435 -410.369141946 -410.369141946 Force two-norm initial, final = 0.256211 6.41357e-06 Force max component initial, final = 0.219164 3.99036e-06 Final line search alpha, max atom move = 1 3.99036e-06 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42498 | 0.42498 | 0.42498 | 0.0 | 84.70 Neigh | 0.011051 | 0.011051 | 0.011051 | 0.0 | 2.20 Comm | 0.015467 | 0.015467 | 0.015467 | 0.0 | 3.08 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 0.11 Other | | 0.04955 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 1654561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654561 -410.3572 -410.3572 82.704119 66.410845 35.785083 145.91643 -410.3572 0 1654600 -410.35727 -410.35727 5.9124299 1.03851 12.82632 3.8724602 -410.35727 0 1654700 -410.35727 -410.35727 0.42995422 0.62375615 0.52583397 0.14027254 -410.35727 0 1654800 -410.35727 -410.35727 0.60557927 0.80895478 0.66490286 0.34288018 -410.35727 0 1654900 -410.35727 -410.35727 0.34711208 0.17452989 0.7009206 0.16588574 -410.35727 0 1655000 -410.35727 -410.35727 0.0050252966 0.00026097664 0.0089089831 0.0059059301 -410.35727 0 1655100 -410.35727 -410.35727 1.137574e-05 -5.4275666e-05 1.8203774e-05 7.0199112e-05 -410.35727 0 1655200 -410.35727 -410.35727 2.2044375e-07 7.6729308e-07 -5.0989501e-07 4.0393317e-07 -410.35727 0 1655300 -410.35727 -410.35727 -3.3033289e-08 1.0850756e-07 -3.1597355e-07 1.0836613e-07 -410.35727 0 Loop time of 0.627951 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 = -410.357196869 -410.357274698 -410.357274698 Force two-norm initial, final = 0.143998 3.03621e-10 Force max component initial, final = 0.124833 2.70344e-10 Final line search alpha, max atom move = 1 2.70344e-10 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53619 | 0.53619 | 0.53619 | 0.0 | 85.39 Neigh | 0.0079517 | 0.0079517 | 0.0079517 | 0.0 | 1.27 Comm | 0.019162 | 0.019162 | 0.019162 | 0.0 | 3.05 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 0.12 Other | | 0.06377 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 1655300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655300 -410.35758 -410.35758 -8.5790174 1.7961521 -39.08246 11.549255 -410.35758 0 1655400 -410.35759 -410.35759 -0.24238154 -1.501082 0.78799785 -0.014060438 -410.35759 0 1655500 -410.35759 -410.35759 -0.043402611 1.0557779 -1.2462863 0.060300484 -410.35759 0 1655600 -410.35759 -410.35759 0.50994166 0.65034209 0.75612171 0.12336119 -410.35759 0 1655700 -410.35759 -410.35759 -0.0036265218 -0.0025145362 -0.0049367959 -0.0034282334 -410.35759 0 1655800 -410.35759 -410.35759 -1.5874204e-05 -0.00024990156 0.00026152569 -5.9246732e-05 -410.35759 0 1655900 -410.35759 -410.35759 5.2363407e-08 4.9973789e-08 4.3027362e-08 6.4089069e-08 -410.35759 0 1655980 -410.35759 -410.35759 -9.113927e-09 -2.036655e-08 6.2876861e-09 -1.3262917e-08 -410.35759 0 Loop time of 0.563065 on 1 procs for 680 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.357575855 -410.357593573 -410.357593573 Force two-norm initial, final = 0.0401814 2.54136e-11 Force max component initial, final = 0.0334376 1.74247e-11 Final line search alpha, max atom move = 1 1.74247e-11 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48604 | 0.48604 | 0.48604 | 0.0 | 86.32 Neigh | 0.0014009 | 0.0014009 | 0.0014009 | 0.0 | 0.25 Comm | 0.016954 | 0.016954 | 0.016954 | 0.0 | 3.01 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.12 Other | | 0.05788 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 1655980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655980 -410.36876 -410.36876 -92.955274 -39.556384 -110.56198 -128.74746 -410.36876 0 1656000 -410.36891 -410.36891 18.268024 15.207925 30.697014 8.8991319 -410.36891 0 1656100 -410.36892 -410.36892 -2.2520538 -1.3165464 -0.011545452 -5.4280696 -410.36892 0 1656200 -410.36892 -410.36892 -1.5349254 -2.9973999 -1.6374035 0.030027147 -410.36892 0 1656300 -410.36892 -410.36892 -1.0581383 0.024781019 -2.3556071 -0.84358886 -410.36892 0 1656391 -410.36892 -410.36892 -0.081440317 -0.076446375 -0.080281493 -0.087593084 -410.36892 0 Loop time of 0.352294 on 1 procs for 411 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.368755686 -410.368924157 -410.368924157 Force two-norm initial, final = 0.159549 0.000145367 Force max component initial, final = 0.110151 7.49388e-05 Final line search alpha, max atom move = 1 7.49388e-05 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29964 | 0.29964 | 0.29964 | 0.0 | 85.05 Neigh | 0.0058813 | 0.0058813 | 0.0058813 | 0.0 | 1.67 Comm | 0.010844 | 0.010844 | 0.010844 | 0.0 | 3.08 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.11 Other | | 0.03545 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3605 ave 3605 max 3605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 1656391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656391 -410.38865 -410.38865 -147.75744 -5.4315472 -175.11984 -262.72094 -410.38865 0 1656400 -410.38903 -410.38903 121.63286 82.21328 188.69183 93.993474 -410.38903 0 1656500 -410.38911 -410.38911 0.75844032 0.3376198 0.68906767 1.2486335 -410.38911 0 1656600 -410.38912 -410.38912 0.26345228 0.21437338 0.27012314 0.30586032 -410.38912 0 1656700 -410.38912 -410.38912 -0.0053568678 0.0063856973 0.0067045004 -0.029160801 -410.38912 0 1656800 -410.38912 -410.38912 0.0036862105 0.0038320646 0.0039400953 0.0032864715 -410.38912 0 1656900 -410.38912 -410.38912 3.5119668e-06 3.5381171e-06 3.1049975e-06 3.8927857e-06 -410.38912 0 1656989 -410.38912 -410.38912 2.0115664e-08 4.3642506e-08 1.2901587e-08 3.802899e-09 -410.38912 0 Loop time of 0.503829 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 = -410.388650098 -410.389115033 -410.389115033 Force two-norm initial, final = 0.284194 4.07663e-11 Force max component initial, final = 0.224757 3.73306e-11 Final line search alpha, max atom move = 1 3.73306e-11 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42261 | 0.42261 | 0.42261 | 0.0 | 83.88 Neigh | 0.014863 | 0.014863 | 0.014863 | 0.0 | 2.95 Comm | 0.016047 | 0.016047 | 0.016047 | 0.0 | 3.18 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.03 Modify | 0.00062132 | 0.00062132 | 0.00062132 | 0.0 | 0.12 Other | | 0.04956 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1656989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656989 -410.41533 -410.41533 -174.95999 88.704153 -233.7022 -379.88191 -410.41533 0 1657000 -410.41601 -410.41601 -29.679235 -72.741137 2.1340911 -18.43066 -410.41601 0 1657100 -410.41615 -410.41615 2.7404497 1.2453907 5.0214325 1.9545259 -410.41615 0 1657200 -410.41615 -410.41615 3.9041526 8.6916482 3.0036632 0.017146254 -410.41615 0 1657300 -410.41615 -410.41615 1.2329363 0.68834296 0.12811176 2.8823541 -410.41615 0 1657400 -410.41615 -410.41615 -0.11549613 -0.11716832 -0.11685056 -0.1124695 -410.41615 0 1657500 -410.41615 -410.41615 0.0045340429 0.0051749548 0.0017703178 0.006656856 -410.41615 0 1657600 -410.41615 -410.41615 -2.8332522e-05 -8.8441883e-05 0.00020307018 -0.00019962586 -410.41615 0 1657700 -410.41615 -410.41615 3.0152475e-07 -5.0101345e-07 1.5651545e-06 -1.5956681e-07 -410.41615 0 1657800 -410.41615 -410.41615 8.7658679e-10 1.3929481e-09 -9.9125494e-09 1.1149362e-08 -410.41615 0 1657807 -410.41615 -410.41615 -9.3440007e-09 -7.0517103e-08 2.0679202e-08 2.1805899e-08 -410.41615 0 Loop time of 0.676788 on 1 procs for 818 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.415334087 -410.416151519 -410.416151519 Force two-norm initial, final = 0.404339 6.70323e-11 Force max component initial, final = 0.32495 6.03049e-11 Final line search alpha, max atom move = 1 6.03049e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56944 | 0.56944 | 0.56944 | 0.0 | 84.14 Neigh | 0.019045 | 0.019045 | 0.019045 | 0.0 | 2.81 Comm | 0.021284 | 0.021284 | 0.021284 | 0.0 | 3.14 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.03 Modify | 0.00081563 | 0.00081563 | 0.00081563 | 0.0 | 0.12 Other | | 0.06602 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 1657807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657807 -410.44661 -410.44661 -183.34642 195.10983 -287.7971 -457.352 -410.44661 0 1657900 -410.44769 -410.44769 23.873684 32.041222 -5.3094386 44.889269 -410.44769 0 1658000 -410.4477 -410.4477 0.29505124 -0.20682701 -0.15475403 1.2467348 -410.4477 0 1658100 -410.4477 -410.4477 0.37291359 0.61386552 0.25116517 0.25371009 -410.4477 0 1658200 -410.4477 -410.4477 0.065610742 0.048049155 0.17708051 -0.028297438 -410.4477 0 1658300 -410.4477 -410.4477 2.3400444e-05 0.0033205545 0.0021008681 -0.0053512213 -410.4477 0 1658400 -410.4477 -410.4477 1.1728547e-05 -0.00015595333 0.00014765549 4.3483482e-05 -410.4477 0 1658500 -410.4477 -410.4477 -6.7288959e-08 1.1249212e-08 -7.4988683e-08 -1.3812741e-07 -410.4477 0 1658600 -410.4477 -410.4477 1.5398635e-09 3.3473454e-09 -2.4308974e-09 3.7031423e-09 -410.4477 0 1658604 -410.4477 -410.4477 -5.0859585e-09 -7.20935e-09 2.5651002e-10 -8.3050354e-09 -410.4477 0 Loop time of 0.71656 on 1 procs for 797 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 = -410.446610197 -410.447702122 -410.447702122 Force two-norm initial, final = 0.506208 1.08402e-11 Force max component initial, final = 0.391161 7.1037e-12 Final line search alpha, max atom move = 1 7.1037e-12 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58569 | 0.58569 | 0.58569 | 0.0 | 81.74 Neigh | 0.03738 | 0.03738 | 0.03738 | 0.0 | 5.22 Comm | 0.023056 | 0.023056 | 0.023056 | 0.0 | 3.22 Output | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.06 Modify | 0.00082326 | 0.00082326 | 0.00082326 | 0.0 | 0.11 Other | | 0.06918 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1658604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658604 -410.47873 -410.47873 -172.76017 279.85056 -335.23605 -462.89502 -410.47873 0 1658700 -410.47982 -410.47982 -5.2912516 1.6762023 -2.6453905 -14.904567 -410.47982 0 1658800 -410.47983 -410.47983 -2.5950122 -4.2810052 -4.5394944 1.0354628 -410.47983 0 1658900 -410.47983 -410.47983 -2.9420124 0.46791099 -4.3753095 -4.9186387 -410.47983 0 1659000 -410.47983 -410.47983 1.3200758 -0.028943869 0.86450744 3.1246638 -410.47983 0 1659100 -410.47983 -410.47983 0.24311095 0.58155297 -0.0084623674 0.15624225 -410.47983 0 1659200 -410.47983 -410.47983 0.019308993 -0.012396487 0.0481741 0.022149365 -410.47983 0 1659300 -410.47983 -410.47983 0.0023526533 0.0058441441 -0.00088147404 0.0020952897 -410.47983 0 1659393 -410.47983 -410.47983 -1.6647169e-07 -1.0830403e-07 -2.3404508e-07 -1.5706598e-07 -410.47983 0 Loop time of 0.713921 on 1 procs for 789 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.478730241 -410.479833049 -410.479833049 Force two-norm initial, final = 0.556926 1.51485e-09 Force max component initial, final = 0.395841 2.95145e-10 Final line search alpha, max atom move = 1 2.95145e-10 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57947 | 0.57947 | 0.57947 | 0.0 | 81.17 Neigh | 0.04172 | 0.04172 | 0.04172 | 0.0 | 5.84 Comm | 0.023014 | 0.023014 | 0.023014 | 0.0 | 3.22 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00079441 | 0.00079441 | 0.00079441 | 0.0 | 0.11 Other | | 0.06878 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1659393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659393 -410.50558 -410.50558 -135.17985 337.91299 -370.65287 -372.79967 -410.50558 0 1659400 -410.50609 -410.50609 -13.829501 -14.349623 -16.101386 -11.037493 -410.50609 0 1659500 -410.50634 -410.50634 -1.1612866 -2.2676251 -0.78229546 -0.43393916 -410.50634 0 1659600 -410.50635 -410.50635 0.11704844 0.49790544 0.32401081 -0.47077095 -410.50635 0 1659700 -410.50635 -410.50635 0.0022038135 -0.018455903 -0.040188877 0.065256221 -410.50635 0 1659730 -410.50635 -410.50635 -7.4720133e-05 -0.00095759748 -0.00105263 0.0017860671 -410.50635 0 Loop time of 0.285548 on 1 procs for 337 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 = -410.505579544 -410.506345587 -410.506345587 Force two-norm initial, final = 0.54277 2.52812e-06 Force max component initial, final = 0.318749 1.52726e-06 Final line search alpha, max atom move = 1 1.52726e-06 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2334 | 0.2334 | 0.2334 | 0.0 | 81.74 Neigh | 0.015068 | 0.015068 | 0.015068 | 0.0 | 5.28 Comm | 0.0093353 | 0.0093353 | 0.0093353 | 0.0 | 3.27 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.03 Modify | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.12 Other | | 0.02733 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1659730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659730 -410.51931 -410.51931 -64.466561 375.64171 -387.64643 -181.39496 -410.51931 0 1659800 -410.51959 -410.51959 -2.4091343 -1.9292568 -2.0060035 -3.2921427 -410.51959 0 1659900 -410.5196 -410.5196 2.313037 3.7679147 0.2042694 2.966927 -410.5196 0 1660000 -410.5196 -410.5196 0.31362692 0.26818374 0.024210321 0.6484867 -410.5196 0 1660100 -410.5196 -410.5196 2.9919759 4.1640015 2.7693379 2.0425883 -410.5196 0 1660200 -410.5196 -410.5196 0.50569637 -0.22004916 0.6609962 1.0761421 -410.5196 0 1660300 -410.5196 -410.5196 0.17233973 0.19066964 0.13077898 0.19557057 -410.5196 0 1660400 -410.5196 -410.5196 0.080008152 -0.022628434 0.11928011 0.14337278 -410.5196 0 1660500 -410.5196 -410.5196 -0.0015622374 0.0045730126 -0.0012417086 -0.0080180162 -410.5196 0 1660600 -410.5196 -410.5196 0.0063575476 0.0048939927 0.011005397 0.003173253 -410.5196 0 1660700 -410.5196 -410.5196 -0.0006200703 -0.0015204808 0.00010560002 -0.00044533017 -410.5196 0 1660782 -410.5196 -410.5196 0.00074134655 -0.0010089568 0.00058549175 0.0026475047 -410.5196 0 Loop time of 0.881566 on 1 procs for 1052 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.519308993 -410.519600236 -410.519600236 Force two-norm initial, final = 0.489389 2.51849e-06 Force max component initial, final = 0.331406 2.26351e-06 Final line search alpha, max atom move = 1 2.26351e-06 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75127 | 0.75127 | 0.75127 | 0.0 | 85.22 Neigh | 0.013955 | 0.013955 | 0.013955 | 0.0 | 1.58 Comm | 0.027131 | 0.027131 | 0.027131 | 0.0 | 3.08 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.02 Modify | 0.0010114 | 0.0010114 | 0.0010114 | 0.0 | 0.11 Other | | 0.08798 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1660782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660782 -410.5122 -410.5122 33.969872 384.79695 -381.6311 98.74377 -410.5122 0 1660800 -410.51238 -410.51238 17.655786 29.02159 12.019626 11.926142 -410.51238 0 1660900 -410.5124 -410.5124 -1.553669 -4.2588285 0.3786074 -0.78078583 -410.5124 0 1661000 -410.5124 -410.5124 -0.34326217 -0.043533184 -0.56421002 -0.4220433 -410.5124 0 1661100 -410.5124 -410.5124 -0.46555486 -0.9478442 -0.12268983 -0.32613056 -410.5124 0 1661200 -410.5124 -410.5124 -0.63656686 -0.60889363 -0.72346516 -0.57734178 -410.5124 0 1661300 -410.5124 -410.5124 0.085662622 0.068214756 0.091407035 0.097366074 -410.5124 0 1661400 -410.5124 -410.5124 0.016771577 0.055731946 0.007506482 -0.012923696 -410.5124 0 1661500 -410.5124 -410.5124 2.0135221e-05 -3.7331211e-05 -5.3071855e-05 0.00015080873 -410.5124 0 1661595 -410.5124 -410.5124 -2.6259021e-07 -4.7539803e-08 1.1446488e-07 -8.5469571e-07 -410.5124 0 Loop time of 0.680383 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 = -410.512201028 -410.512397715 -410.512397715 Force two-norm initial, final = 0.472269 3.11697e-09 Force max component initial, final = 0.328952 7.30635e-10 Final line search alpha, max atom move = 1 7.30635e-10 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58251 | 0.58251 | 0.58251 | 0.0 | 85.62 Neigh | 0.007237 | 0.007237 | 0.007237 | 0.0 | 1.06 Comm | 0.020806 | 0.020806 | 0.020806 | 0.0 | 3.06 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.03 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.12 Other | | 0.06885 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1661595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661595 -410.47922 -410.47922 149.0798 360.08044 -351.10706 438.26601 -410.47922 0 1661600 -410.47992 -410.47992 -223.52268 -261.55049 -213.21681 -195.80073 -410.47992 0 1661700 -410.48027 -410.48027 -4.7498626 -6.811308 -3.2722097 -4.16607 -410.48027 0 1661800 -410.48028 -410.48028 -1.2614038 -1.2827994 -1.4106749 -1.0907372 -410.48028 0 1661900 -410.48028 -410.48028 -1.1631579 -1.3470276 -1.4346296 -0.70781639 -410.48028 0 1662000 -410.48028 -410.48028 -0.15165157 1.1077113 0.12424219 -1.6869082 -410.48028 0 1662100 -410.48028 -410.48028 -0.028078509 0.004277833 -0.13962001 0.051106649 -410.48028 0 1662200 -410.48028 -410.48028 0.001235267 0.023392612 -0.0067318859 -0.012954925 -410.48028 0 1662300 -410.48028 -410.48028 -0.00024693748 -0.00026343807 -0.00023037917 -0.0002469952 -410.48028 0 1662400 -410.48028 -410.48028 -2.6379419e-08 -6.1886053e-07 -6.3069834e-07 1.1704206e-06 -410.48028 0 1662438 -410.48028 -410.48028 -1.2332627e-08 -1.9689467e-08 -3.2364669e-09 -1.4071946e-08 -410.48028 0 Loop time of 0.719037 on 1 procs for 843 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.479223129 -410.480276793 -410.480276793 Force two-norm initial, final = 0.58261 3.09119e-11 Force max component initial, final = 0.374671 1.68308e-11 Final line search alpha, max atom move = 1 1.68308e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60519 | 0.60519 | 0.60519 | 0.0 | 84.17 Neigh | 0.019378 | 0.019378 | 0.019378 | 0.0 | 2.70 Comm | 0.022438 | 0.022438 | 0.022438 | 0.0 | 3.12 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.03 Modify | 0.000875 | 0.000875 | 0.000875 | 0.0 | 0.12 Other | | 0.07098 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3596 ave 3596 max 3596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 1662438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662438 -410.42018 -410.42018 262.23913 301.90519 -299.94824 784.76044 -410.42018 0 1662500 -410.4231 -410.4231 -110.52706 -86.197124 -145.41263 -99.971417 -410.4231 0 1662600 -410.42318 -410.42318 -0.24889639 1.4264155 -0.83101936 -1.3420853 -410.42318 0 1662700 -410.42318 -410.42318 0.29057572 0.74347317 1.5929292 -1.4646752 -410.42318 0 1662800 -410.42318 -410.42318 0.020575015 0.017511732 0.058432103 -0.01421879 -410.42318 0 1662900 -410.42318 -410.42318 0.035011251 0.027107413 0.042290307 0.035636032 -410.42318 0 1663000 -410.42318 -410.42318 -0.00072177186 -0.00063133468 -0.00067233984 -0.00086164106 -410.42318 0 1663100 -410.42318 -410.42318 -2.820006e-08 1.5197763e-05 2.3252945e-05 -3.8535308e-05 -410.42318 0 1663200 -410.42318 -410.42318 -9.0933384e-08 -7.649859e-08 -9.0462273e-08 -1.0583929e-07 -410.42318 0 1663232 -410.42318 -410.42318 -6.0684317e-08 -1.4442565e-07 -4.9844263e-08 1.2216964e-08 -410.42318 0 Loop time of 0.681178 on 1 procs for 794 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.420182694 -410.423183802 -410.423183802 Force two-norm initial, final = 0.792158 1.32547e-10 Force max component initial, final = 0.670969 1.235e-10 Final line search alpha, max atom move = 1 1.235e-10 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56238 | 0.56238 | 0.56238 | 0.0 | 82.56 Neigh | 0.031054 | 0.031054 | 0.031054 | 0.0 | 4.56 Comm | 0.021586 | 0.021586 | 0.021586 | 0.0 | 3.17 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.11 Other | | 0.06524 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 72 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1663232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663232 -410.33978 -410.33978 348.39364 214.3282 -237.66367 1068.5164 -410.33978 0 1663300 -410.34508 -410.34508 149.74049 137.96795 237.84828 73.40525 -410.34508 0 1663400 -410.34516 -410.34516 -0.88019725 -1.539424 -0.40115866 -0.70000913 -410.34516 0 1663500 -410.34516 -410.34516 -0.45233499 -0.9801973 -0.17047022 -0.20633746 -410.34516 0 1663600 -410.34516 -410.34516 -0.10993694 0.14597799 0.39180507 -0.86759389 -410.34516 0 1663700 -410.34516 -410.34516 -0.013737584 -0.018142701 -0.016527073 -0.0065429782 -410.34516 0 1663800 -410.34516 -410.34516 -0.00016385049 -6.329124e-05 -0.00022768082 -0.00020057941 -410.34516 0 1663900 -410.34516 -410.34516 -2.6898109e-07 -1.9712055e-06 1.0354449e-06 1.2881738e-07 -410.34516 0 1664000 -410.34516 -410.34516 -1.0505792e-07 -9.7259887e-08 -1.1645201e-07 -1.0146186e-07 -410.34516 0 1664021 -410.34516 -410.34516 8.7072244e-09 7.7742969e-09 1.0817275e-08 7.5301007e-09 -410.34516 0 Loop time of 0.740203 on 1 procs for 789 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.339780828 -410.345163583 -410.345163583 Force two-norm initial, final = 0.997943 1.49141e-11 Force max component initial, final = 0.913777 9.25534e-12 Final line search alpha, max atom move = 1 9.25534e-12 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60656 | 0.60656 | 0.60656 | 0.0 | 81.94 Neigh | 0.035136 | 0.035136 | 0.035136 | 0.0 | 4.75 Comm | 0.023661 | 0.023661 | 0.023661 | 0.0 | 3.20 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00084686 | 0.00084686 | 0.00084686 | 0.0 | 0.11 Other | | 0.07385 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 1664021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664021 -410.24496 -410.24496 392.02372 108.31135 -174.0334 1241.7932 -410.24496 0 1664100 -410.25214 -410.25214 3.3264067 4.7442895 -0.75172108 5.9866518 -410.25214 0 1664200 -410.25218 -410.25218 1.7787008 3.2882684 1.7441223 0.30371178 -410.25218 0 1664300 -410.25218 -410.25218 3.116922 3.2343599 1.206759 4.9096472 -410.25218 0 1664400 -410.25219 -410.25219 -0.29579902 -0.248148 -0.34965231 -0.28959675 -410.25219 0 1664500 -410.25219 -410.25219 -0.0059719532 0.15020579 -0.079332989 -0.088788663 -410.25219 0 1664581 -410.25219 -410.25219 -0.0064165702 -0.0072734556 0.011486859 -0.023463114 -410.25219 0 Loop time of 0.490162 on 1 procs for 560 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.244955631 -410.252185467 -410.252185467 Force two-norm initial, final = 1.13244 2.34415e-05 Force max component initial, final = 1.06226 2.00656e-05 Final line search alpha, max atom move = 1 2.00656e-05 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40506 | 0.40506 | 0.40506 | 0.0 | 82.64 Neigh | 0.02229 | 0.02229 | 0.02229 | 0.0 | 4.55 Comm | 0.015563 | 0.015563 | 0.015563 | 0.0 | 3.18 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.11 Other | | 0.04659 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 1664581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664581 -410.14213 -410.14213 408.5177 11.523962 -111.13281 1325.1619 -410.14213 0 1664600 -410.14964 -410.14964 -120.92904 -140.95627 -83.437317 -138.39353 -410.14964 0 1664700 -410.15035 -410.15035 1.0052276 20.450911 -2.6498994 -14.785329 -410.15035 0 1664800 -410.15036 -410.15036 -0.13385231 -0.087808617 0.08658973 -0.40033803 -410.15036 0 1664900 -410.15036 -410.15036 0.022923632 0.013571459 0.013092154 0.042107283 -410.15036 0 1665000 -410.15036 -410.15036 -0.001566359 0.0027627657 -0.0087706718 0.0013088292 -410.15036 0 1665100 -410.15036 -410.15036 5.5585018e-09 2.7300877e-07 -8.7462476e-07 6.1829149e-07 -410.15036 0 1665101 -410.15036 -410.15036 -7.9329452e-08 -9.6272701e-08 6.4570526e-07 -7.8742092e-07 -410.15036 0 Loop time of 0.494584 on 1 procs for 520 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.142127931 -410.150360336 -410.150360336 Force two-norm initial, final = 1.20112 1.24967e-09 Force max component initial, final = 1.13394 6.73623e-10 Final line search alpha, max atom move = 1 6.73623e-10 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39193 | 0.39193 | 0.39193 | 0.0 | 79.24 Neigh | 0.039555 | 0.039555 | 0.039555 | 0.0 | 8.00 Comm | 0.016423 | 0.016423 | 0.016423 | 0.0 | 3.32 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.03 Modify | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.12 Other | | 0.04597 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 1665101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665101 -410.03718 -410.03718 426.10164 -45.171037 -49.046934 1372.5229 -410.03718 0 1665200 -410.0458 -410.0458 2.6370785 4.6202128 6.782615 -3.4915924 -410.0458 0 1665300 -410.04582 -410.04582 2.6834961 1.6987549 3.3754887 2.9762447 -410.04582 0 1665400 -410.04582 -410.04582 -0.68109613 -0.82981805 -0.79597016 -0.4175002 -410.04582 0 1665500 -410.04582 -410.04582 0.015135873 0.026162415 0.030018845 -0.010773641 -410.04582 0 1665566 -410.04582 -410.04582 6.46931e-05 0.00043851849 -0.00028418229 3.9743093e-05 -410.04582 0 Loop time of 0.425261 on 1 procs for 465 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.037178178 -410.045822383 -410.045822383 Force two-norm initial, final = 1.24162 1.02034e-06 Force max component initial, final = 1.17485 3.75579e-07 Final line search alpha, max atom move = 1 3.75579e-07 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.336 | 0.336 | 0.336 | 0.0 | 79.01 Neigh | 0.035624 | 0.035624 | 0.035624 | 0.0 | 8.38 Comm | 0.014155 | 0.014155 | 0.014155 | 0.0 | 3.33 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00044346 | 0.00044346 | 0.00044346 | 0.0 | 0.10 Other | | 0.03896 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 1665566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665566 -409.93615 -409.93615 446.64673 -58.800036 5.8815275 1392.8587 -409.93615 0 1665600 -409.94422 -409.94422 -98.839057 -193.25627 -76.120275 -27.140626 -409.94422 0 1665700 -409.94466 -409.94466 -3.1958206 -1.7012403 -0.86868244 -7.0175392 -409.94466 0 1665800 -409.94466 -409.94466 4.6597094 2.9982871 5.8131615 5.1676796 -409.94466 0 1665900 -409.94466 -409.94466 -0.033956911 0.30899806 -0.45570503 0.044836233 -409.94466 0 1666000 -409.94466 -409.94466 0.011503429 0.013396739 0.0060487853 0.015064763 -409.94466 0 1666100 -409.94466 -409.94466 0.0023776529 0.0025780749 0.016052232 -0.011497349 -409.94466 0 1666200 -409.94466 -409.94466 0.00059881891 0.00054546884 0.00080828784 0.00044270005 -409.94466 0 1666300 -409.94466 -409.94466 -8.1759472e-09 3.5730571e-06 -4.0656994e-06 4.6811443e-07 -409.94466 0 1666400 -409.94466 -409.94466 5.9529206e-09 1.1592165e-08 2.1753348e-08 -1.5486751e-08 -409.94466 0 1666413 -409.94466 -409.94466 -1.2071045e-09 3.0469632e-09 4.6301964e-09 -1.1298473e-08 -409.94466 0 Loop time of 0.763677 on 1 procs for 847 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.93614861 -409.944663567 -409.944663567 Force two-norm initial, final = 1.25677 1.23368e-11 Force max component initial, final = 1.19267 9.67294e-12 Final line search alpha, max atom move = 1 9.67294e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62536 | 0.62536 | 0.62536 | 0.0 | 81.89 Neigh | 0.039978 | 0.039978 | 0.039978 | 0.0 | 5.23 Comm | 0.024345 | 0.024345 | 0.024345 | 0.0 | 3.19 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00084066 | 0.00084066 | 0.00084066 | 0.0 | 0.11 Other | | 0.07298 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3605 ave 3605 max 3605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1666413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666413 -409.84403 -409.84403 442.89333 -63.354256 39.580946 1352.4533 -409.84403 0 1666500 -409.85166 -409.85166 -3.3157733 -8.7479665 -0.1901596 -1.0091939 -409.85166 0 1666600 -409.85169 -409.85169 -5.1540453 -5.7814172 -8.2650099 -1.4157089 -409.85169 0 1666700 -409.8517 -409.8517 -2.5593113 -0.39474059 -4.8449021 -2.4382911 -409.8517 0 1666800 -409.8517 -409.8517 0.018519124 -0.06150977 -0.11339204 0.23045918 -409.8517 0 1666900 -409.8517 -409.8517 -0.045046851 -0.024941342 -0.079695529 -0.030503683 -409.8517 0 1666961 -409.8517 -409.8517 0.0021258438 0.0060963574 -0.0023715025 0.0026526764 -409.8517 0 Loop time of 0.480755 on 1 procs for 548 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.844026545 -409.851696144 -409.851696144 Force two-norm initial, final = 1.21786 6.15394e-06 Force max component initial, final = 1.15851 5.22508e-06 Final line search alpha, max atom move = 1 5.22508e-06 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38989 | 0.38989 | 0.38989 | 0.0 | 81.10 Neigh | 0.029308 | 0.029308 | 0.029308 | 0.0 | 6.10 Comm | 0.015571 | 0.015571 | 0.015571 | 0.0 | 3.24 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 0.11 Other | | 0.04537 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3605 ave 3605 max 3605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 69 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 : 1666961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666961 -409.76295 -409.76295 391.70603 -97.210665 42.633232 1229.6955 -409.76295 0 1667000 -409.76894 -409.76894 -30.069382 6.7735743 -17.7269 -79.25482 -409.76894 0 1667100 -409.76912 -409.76912 0.67791228 -1.7503998 0.70451645 3.0796202 -409.76912 0 1667200 -409.76912 -409.76912 -1.6582783 -0.79689873 -3.1444651 -1.0334709 -409.76912 0 1667300 -409.76912 -409.76912 -1.2804422 -0.83691135 -1.3727611 -1.6316542 -409.76912 0 1667400 -409.76912 -409.76912 -0.19227192 -0.27094561 -0.26562991 -0.040240259 -409.76912 0 1667500 -409.76912 -409.76912 0.00078038999 0.001637066 0.00072962899 -2.5525004e-05 -409.76912 0 1667600 -409.76912 -409.76912 -0.00024343782 0.0016723109 -0.0033334982 0.00093087384 -409.76912 0 1667607 -409.76912 -409.76912 -0.0026603458 -0.0018358051 -0.0010480161 -0.0050972163 -409.76912 0 Loop time of 0.543306 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 = -409.762953086 -409.769122927 -409.769122927 Force two-norm initial, final = 1.10816 4.74673e-06 Force max component initial, final = 1.05376 4.36741e-06 Final line search alpha, max atom move = 1 4.36741e-06 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44951 | 0.44951 | 0.44951 | 0.0 | 82.74 Neigh | 0.023888 | 0.023888 | 0.023888 | 0.0 | 4.40 Comm | 0.017239 | 0.017239 | 0.017239 | 0.0 | 3.17 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 0.11 Other | | 0.05196 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 1667607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667607 -409.69241 -409.69241 312.87469 -143.52614 28.557165 1053.5931 -409.69241 0 1667700 -409.69691 -409.69691 2.3197831 -7.2607414 13.415793 0.80429764 -409.69691 0 1667800 -409.69692 -409.69692 1.0161721 1.1153245 0.67949179 1.2537001 -409.69692 0 1667900 -409.69692 -409.69692 1.0583524 0.85983834 2.2248306 0.09038825 -409.69692 0 1668000 -409.69692 -409.69692 0.38965831 0.55582059 0.27568934 0.33746499 -409.69692 0 1668100 -409.69692 -409.69692 0.0032316242 -0.0067551214 0.018100995 -0.0016510015 -409.69692 0 1668161 -409.69692 -409.69692 -6.9918966e-05 -9.358076e-05 -0.00025806898 0.00014189284 -409.69692 0 Loop time of 0.503196 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 = -409.692411699 -409.696921382 -409.696921382 Force two-norm initial, final = 0.954664 5.00644e-07 Force max component initial, final = 0.903158 2.21273e-07 Final line search alpha, max atom move = 1 2.21273e-07 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40673 | 0.40673 | 0.40673 | 0.0 | 80.83 Neigh | 0.031275 | 0.031275 | 0.031275 | 0.0 | 6.22 Comm | 0.016623 | 0.016623 | 0.016623 | 0.0 | 3.30 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00056076 | 0.00056076 | 0.00056076 | 0.0 | 0.11 Other | | 0.04791 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 1668161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668161 -409.63159 -409.63159 249.944 -143.4827 20.107646 873.20707 -409.63159 0 1668200 -409.63457 -409.63457 85.422108 98.353576 83.782597 74.130151 -409.63457 0 1668300 -409.63472 -409.63472 1.1191174 1.3807734 0.70606845 1.2705103 -409.63472 0 1668400 -409.63472 -409.63472 0.48488399 0.29274243 1.1961031 -0.034193589 -409.63472 0 1668500 -409.63472 -409.63472 0.022046734 0.028590886 0.062229163 -0.024679847 -409.63472 0 1668600 -409.63472 -409.63472 0.00027699241 0.0014899685 0.00092620797 -0.0015851992 -409.63472 0 1668700 -409.63472 -409.63472 2.5987533e-05 2.1054819e-05 2.6114493e-05 3.0793286e-05 -409.63472 0 1668800 -409.63472 -409.63472 5.583241e-08 3.124288e-08 1.9181529e-07 -5.5560937e-08 -409.63472 0 1668834 -409.63472 -409.63472 1.1060655e-08 7.4817584e-09 1.2278855e-08 1.3421351e-08 -409.63472 0 Loop time of 0.588974 on 1 procs for 673 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.631588273 -409.634717956 -409.634717956 Force two-norm initial, final = 0.794708 2.12159e-11 Force max component initial, final = 0.748733 1.15071e-11 Final line search alpha, max atom move = 1 1.15071e-11 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48992 | 0.48992 | 0.48992 | 0.0 | 83.18 Neigh | 0.020504 | 0.020504 | 0.020504 | 0.0 | 3.48 Comm | 0.019212 | 0.019212 | 0.019212 | 0.0 | 3.26 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.03 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.11 Other | | 0.0585 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 45 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1668834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668834 -409.58078 -409.58078 211.06603 -89.625828 20.394017 702.42989 -409.58078 0 1668900 -409.58283 -409.58283 -3.4923589 -4.7588853 -10.479919 4.7617279 -409.58283 0 1669000 -409.58285 -409.58285 -1.0488491 0.089240195 -1.5354071 -1.7003803 -409.58285 0 1669100 -409.58285 -409.58285 -0.5309983 -0.08043113 -0.74693005 -0.76563371 -409.58285 0 1669200 -409.58285 -409.58285 -0.0045380814 0.0070996384 -0.018428343 -0.0022855393 -409.58285 0 1669300 -409.58285 -409.58285 8.2907753e-05 0.0011372169 -0.00074032313 -0.00014817047 -409.58285 0 1669320 -409.58285 -409.58285 0.00082904152 0.00043306382 -3.4947664e-05 0.0020890084 -409.58285 0 Loop time of 0.432554 on 1 procs for 486 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.580781721 -409.582848573 -409.582848573 Force two-norm initial, final = 0.636961 1.83754e-06 Force max component initial, final = 0.602435 1.79153e-06 Final line search alpha, max atom move = 1 1.79153e-06 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35509 | 0.35509 | 0.35509 | 0.0 | 82.09 Neigh | 0.020754 | 0.020754 | 0.020754 | 0.0 | 4.80 Comm | 0.014035 | 0.014035 | 0.014035 | 0.0 | 3.24 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.02 Modify | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.12 Other | | 0.04208 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 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 : 1669320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669320 -409.54096 -409.54096 175.99776 -24.639619 19.757787 532.87512 -409.54096 0 1669400 -409.54218 -409.54218 13.013007 13.337552 20.303258 5.3982123 -409.54218 0 1669500 -409.54219 -409.54219 2.3746405 4.9967554 -0.23655673 2.3637229 -409.54219 0 1669600 -409.54219 -409.54219 1.5550193 3.4198711 -0.56315067 1.8083374 -409.54219 0 1669700 -409.54219 -409.54219 -0.091537773 -0.04445863 0.20660172 -0.4367564 -409.54219 0 1669800 -409.54219 -409.54219 0.0016650158 0.040387125 -0.0083051602 -0.027086917 -409.54219 0 1669900 -409.54219 -409.54219 0.0037682727 0.0037259558 0.0040242755 0.0035545868 -409.54219 0 1670000 -409.54219 -409.54219 0.00013687382 -0.0007595894 0.00024960993 0.00092060091 -409.54219 0 1670100 -409.54219 -409.54219 2.6061547e-09 -1.1728041e-07 -1.8338048e-08 1.4343692e-07 -409.54219 0 1670128 -409.54219 -409.54219 2.1061145e-07 -3.9428668e-07 7.2244909e-07 3.0367193e-07 -409.54219 0 Loop time of 0.726817 on 1 procs for 808 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.54096041 -409.542187579 -409.542187579 Force two-norm initial, final = 0.480878 7.68287e-10 Force max component initial, final = 0.457106 6.19818e-10 Final line search alpha, max atom move = 1 6.19818e-10 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59962 | 0.59962 | 0.59962 | 0.0 | 82.50 Neigh | 0.030782 | 0.030782 | 0.030782 | 0.0 | 4.24 Comm | 0.023385 | 0.023385 | 0.023385 | 0.0 | 3.22 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00087047 | 0.00087047 | 0.00087047 | 0.0 | 0.12 Other | | 0.07199 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 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 : 1670128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670128 -409.51326 -409.51326 126.58309 10.169012 12.204176 357.37609 -409.51326 0 1670200 -409.51383 -409.51383 7.465982 31.162522 4.0498966 -12.814473 -409.51383 0 1670300 -409.51384 -409.51384 1.8866674 0.96832844 4.0776599 0.61401377 -409.51384 0 1670400 -409.51384 -409.51384 0.15326002 0.44301038 0.23059989 -0.21383022 -409.51384 0 1670500 -409.51384 -409.51384 0.023200645 -0.074167858 -0.10421851 0.24798831 -409.51384 0 1670600 -409.51384 -409.51384 9.6457286e-05 0.00027374805 3.8599957e-05 -2.2976148e-05 -409.51384 0 1670700 -409.51384 -409.51384 -2.1451843e-07 -2.0366334e-07 -1.8210679e-07 -2.5778516e-07 -409.51384 0 1670783 -409.51384 -409.51384 -2.7854773e-09 4.5238137e-10 -1.5614803e-09 -7.2473329e-09 -409.51384 0 Loop time of 0.572665 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 = -409.513262102 -409.513838737 -409.513838737 Force two-norm initial, final = 0.322833 7.11501e-12 Force max component initial, final = 0.306612 6.21788e-12 Final line search alpha, max atom move = 1 6.21788e-12 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4728 | 0.4728 | 0.4728 | 0.0 | 82.56 Neigh | 0.024782 | 0.024782 | 0.024782 | 0.0 | 4.33 Comm | 0.018199 | 0.018199 | 0.018199 | 0.0 | 3.18 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.11 Other | | 0.05614 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3596 ave 3596 max 3596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1670783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670783 -409.49884 -409.49884 64.321399 14.119418 -0.1684749 179.01325 -409.49884 0 1670800 -409.49898 -409.49898 5.7159115 7.6238564 7.0155904 2.5082877 -409.49898 0 1670900 -409.499 -409.499 -0.10354948 1.0512588 -2.5093438 1.1474366 -409.499 0 1671000 -409.499 -409.499 -0.89050126 -0.82494844 -1.9369474 0.09039205 -409.499 0 1671100 -409.499 -409.499 1.1365198 1.0375009 0.84639878 1.5256597 -409.499 0 1671200 -409.499 -409.499 -0.00038771583 0.023563384 0.0028811844 -0.027607715 -409.499 0 1671300 -409.499 -409.499 1.886405e-08 1.7386109e-06 1.0701417e-06 -2.7521605e-06 -409.499 0 1671400 -409.499 -409.499 9.8956346e-09 4.3952747e-08 -1.1500328e-07 1.0073744e-07 -409.499 0 1671484 -409.499 -409.499 -8.9821679e-09 -8.9899886e-09 -9.5343951e-09 -8.4221199e-09 -409.499 0 Loop time of 0.605945 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 = -409.498839354 -409.498995828 -409.498995828 Force two-norm initial, final = 0.162598 1.50254e-11 Force max component initial, final = 0.153603 8.1816e-12 Final line search alpha, max atom move = 1 8.1816e-12 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51582 | 0.51582 | 0.51582 | 0.0 | 85.13 Neigh | 0.0088208 | 0.0088208 | 0.0088208 | 0.0 | 1.46 Comm | 0.018713 | 0.018713 | 0.018713 | 0.0 | 3.09 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.12 Other | | 0.06172 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 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 : 1671484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671484 -409.49855 -409.49855 1.7561898 13.026676 -12.871318 5.113212 -409.49855 0 1671500 -409.49856 -409.49856 -10.765476 -7.5017027 -15.073914 -9.7208121 -409.49856 0 1671600 -409.49856 -409.49856 0.028233065 -0.0070886633 0.17565012 -0.083862264 -409.49856 0 1671700 -409.49856 -409.49856 0.028380062 0.064399557 0.012793114 0.0079475147 -409.49856 0 1671800 -409.49856 -409.49856 0.01890979 0.007222408 0.027831745 0.021675218 -409.49856 0 1671900 -409.49856 -409.49856 0.0015236211 0.0011244132 0.0009969708 0.0024494792 -409.49856 0 1672000 -409.49856 -409.49856 -4.3324219e-07 -7.7601778e-07 -8.2545446e-07 3.0174568e-07 -409.49856 0 1672028 -409.49856 -409.49856 6.5458356e-08 1.0672339e-07 8.2587576e-08 7.0640994e-09 -409.49856 0 Loop time of 0.433053 on 1 procs for 544 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.49854915 -409.498558513 -409.498558513 Force two-norm initial, final = 0.0209131 1.16908e-10 Force max component initial, final = 0.0111783 9.15796e-11 Final line search alpha, max atom move = 1 9.15796e-11 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3749 | 0.3749 | 0.3749 | 0.0 | 86.57 Neigh | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.16 Comm | 0.013172 | 0.013172 | 0.013172 | 0.0 | 3.04 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.03 Modify | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 0.13 Other | | 0.04361 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1672028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672028 -409.5123 -409.5123 -60.957033 8.866049 -26.024896 -165.71225 -409.5123 0 1672100 -409.51244 -409.51244 6.32526 5.7342749 5.3916544 7.8498507 -409.51244 0 1672200 -409.51244 -409.51244 -1.5154748 -2.1974692 -1.2763501 -1.072605 -409.51244 0 1672300 -409.51244 -409.51244 -0.00077684336 -0.069541725 -0.17016624 0.23737743 -409.51244 0 1672400 -409.51244 -409.51244 0.00016577206 0.0079994007 -0.013907877 0.0064057926 -409.51244 0 1672410 -409.51244 -409.51244 0.038813119 -0.080701304 0.17645063 0.020690035 -409.51244 0 Loop time of 0.336715 on 1 procs for 382 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.512297584 -409.512437087 -409.512437087 Force two-norm initial, final = 0.152043 0.000168307 Force max component initial, final = 0.1422 0.000151408 Final line search alpha, max atom move = 1 0.000151408 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28267 | 0.28267 | 0.28267 | 0.0 | 83.95 Neigh | 0.0088036 | 0.0088036 | 0.0088036 | 0.0 | 2.61 Comm | 0.010532 | 0.010532 | 0.010532 | 0.0 | 3.13 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.03 Modify | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 0.13 Other | | 0.03418 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3596 ave 3596 max 3596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1672410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672410 -409.53906 -409.53906 -124.03144 4.4994893 -39.255169 -337.33865 -409.53906 0 1672500 -409.5396 -409.5396 -1.0958852 0.85259966 -0.91522482 -3.2250303 -409.5396 0 1672600 -409.5396 -409.5396 0.18079579 -0.29218515 -0.52308173 1.3576543 -409.5396 0 1672700 -409.5396 -409.5396 1.2034086 1.8367522 0.69547431 1.0779991 -409.5396 0 1672800 -409.5396 -409.5396 0.0042209508 0.020118735 0.013602831 -0.021058713 -409.5396 0 1672900 -409.5396 -409.5396 -0.0040584889 -0.0037728625 -0.0042016372 -0.004200967 -409.5396 0 1673000 -409.5396 -409.5396 -3.4300887e-05 -0.00023255387 -0.0001011256 0.00023077681 -409.5396 0 1673100 -409.5396 -409.5396 -1.8179814e-07 -2.3998809e-07 -6.2030437e-07 3.1489803e-07 -409.5396 0 1673200 -409.5396 -409.5396 -1.8206049e-09 -7.5936317e-09 7.968715e-09 -5.8368981e-09 -409.5396 0 1673278 -409.5396 -409.5396 -2.4562996e-09 -1.838747e-09 -4.6493768e-09 -8.8077493e-10 -409.5396 0 Loop time of 0.743271 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 = -409.539058952 -409.539601105 -409.539601105 Force two-norm initial, final = 0.3063 5.89643e-12 Force max component initial, final = 0.289457 3.98906e-12 Final line search alpha, max atom move = 1 3.98906e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62179 | 0.62179 | 0.62179 | 0.0 | 83.66 Neigh | 0.023048 | 0.023048 | 0.023048 | 0.0 | 3.10 Comm | 0.023458 | 0.023458 | 0.023458 | 0.0 | 3.16 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00084925 | 0.00084925 | 0.00084925 | 0.0 | 0.11 Other | | 0.07398 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15593 ave 15593 max 15593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15593 Ave neighs/atom = 134.422 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 : 1673278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673278 -409.57774 -409.57774 -176.72279 26.994104 -47.783635 -509.37885 -409.57774 0 1673300 -409.57884 -409.57884 -8.2232633 -27.861263 -0.9044315 4.0959048 -409.57884 0 1673400 -409.57894 -409.57894 -0.48116533 2.4038613 3.0547082 -6.9020655 -409.57894 0 1673500 -409.57894 -409.57894 -0.70182952 -1.3241363 -1.1670292 0.38567699 -409.57894 0 1673600 -409.57894 -409.57894 -0.12104073 -0.16841667 -0.10242553 -0.092280009 -409.57894 0 1673700 -409.57894 -409.57894 0.14424235 0.36935292 0.33606421 -0.27269007 -409.57894 0 1673800 -409.57894 -409.57894 0.00017862804 -0.0011700601 0.0022524098 -0.00054646566 -409.57894 0 1673881 -409.57894 -409.57894 -1.26481e-05 -9.5732322e-05 -8.6189371e-05 0.00014397739 -409.57894 0 Loop time of 0.509194 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 = -409.577740831 -409.578935978 -409.578935978 Force two-norm initial, final = 0.460638 1.84274e-07 Force max component initial, final = 0.437025 1.23528e-07 Final line search alpha, max atom move = 1 1.23528e-07 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42973 | 0.42973 | 0.42973 | 0.0 | 84.39 Neigh | 0.010998 | 0.010998 | 0.010998 | 0.0 | 2.16 Comm | 0.016215 | 0.016215 | 0.016215 | 0.0 | 3.18 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 0.12 Other | | 0.05155 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 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 : 1673881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673881 -409.62769 -409.62769 -216.95229 78.574046 -46.676014 -682.75491 -409.62769 0 1673900 -409.62956 -409.62956 -88.497878 -93.055767 -113.93876 -58.499103 -409.62956 0 1674000 -409.62977 -409.62977 -9.0312882 -2.8464374 -15.109588 -9.1378391 -409.62977 0 1674100 -409.62977 -409.62977 0.46579514 -0.23544297 -0.38223533 2.0150637 -409.62977 0 1674200 -409.62977 -409.62977 0.61285175 0.10918793 0.69036204 1.0390053 -409.62977 0 1674300 -409.62977 -409.62977 0.13689854 0.61318729 0.18921185 -0.39170352 -409.62977 0 1674400 -409.62977 -409.62977 0.17745818 0.027575623 0.52758243 -0.022783523 -409.62977 0 1674500 -409.62977 -409.62977 0.21346886 0.16593674 0.24910195 0.2253679 -409.62977 0 1674600 -409.62977 -409.62977 2.547791e-05 -0.0017399004 0.002089823 -0.00027348889 -409.62977 0 1674700 -409.62977 -409.62977 1.2538502e-05 1.5703849e-05 8.1088264e-06 1.3802832e-05 -409.62977 0 1674800 -409.62977 -409.62977 -4.3724125e-08 3.0814353e-08 1.1128757e-07 -2.732743e-07 -409.62977 0 1674865 -409.62977 -409.62977 -1.0539763e-09 8.6696007e-10 -4.6121794e-09 5.8329043e-10 -409.62977 0 Loop time of 0.846276 on 1 procs for 984 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.627687853 -409.629773788 -409.629773788 Force two-norm initial, final = 0.617245 6.41501e-12 Force max component initial, final = 0.585672 3.95566e-12 Final line search alpha, max atom move = 1 3.95566e-12 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70839 | 0.70839 | 0.70839 | 0.0 | 83.71 Neigh | 0.02464 | 0.02464 | 0.02464 | 0.0 | 2.91 Comm | 0.026946 | 0.026946 | 0.026946 | 0.0 | 3.18 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.03 Modify | 0.00099874 | 0.00099874 | 0.00099874 | 0.0 | 0.12 Other | | 0.08505 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 1674865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674865 -409.68873 -409.68873 -257.81209 123.65514 -40.393451 -856.69797 -409.68873 0 1674900 -409.69174 -409.69174 73.61422 -4.4214124 66.642045 158.62203 -409.69174 0 1675000 -409.69196 -409.69196 -0.37261054 -15.36436 -3.0738927 17.320421 -409.69196 0 1675100 -409.69196 -409.69196 -0.061618953 -1.213743 -0.0083917168 1.0372778 -409.69196 0 1675200 -409.69196 -409.69196 -0.0012843955 -0.00099430761 -0.00072951716 -0.0021293618 -409.69196 0 1675300 -409.69196 -409.69196 -3.1089529e-06 -3.9823303e-06 -2.6967518e-06 -2.6477765e-06 -409.69196 0 1675400 -409.69196 -409.69196 -2.0997146e-08 -1.5998201e-08 -8.5727089e-08 3.8733853e-08 -409.69196 0 1675485 -409.69196 -409.69196 1.2187704e-08 2.4275203e-09 1.417118e-08 1.9964411e-08 -409.69196 0 Loop time of 0.530884 on 1 procs for 620 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.688730904 -409.691962984 -409.691962984 Force two-norm initial, final = 0.774497 2.14704e-11 Force max component initial, final = 0.734722 1.71236e-11 Final line search alpha, max atom move = 1 1.71236e-11 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42817 | 0.42817 | 0.42817 | 0.0 | 80.65 Neigh | 0.03301 | 0.03301 | 0.03301 | 0.0 | 6.22 Comm | 0.01756 | 0.01756 | 0.01756 | 0.0 | 3.31 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.13 Other | | 0.05136 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 1675485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675485 -409.76122 -409.76122 -312.7775 124.26677 -39.20903 -1023.3902 -409.76122 0 1675500 -409.76526 -409.76526 -82.253712 -151.56234 161.26937 -256.46817 -409.76526 0 1675600 -409.76584 -409.76584 5.8459183 2.1141396 7.7331443 7.6904711 -409.76584 0 1675700 -409.76585 -409.76585 0.8378795 1.6210115 -0.44264385 1.3352708 -409.76585 0 1675800 -409.76585 -409.76585 0.73375286 0.23287141 1.926838 0.041549116 -409.76585 0 1675900 -409.76585 -409.76585 0.10759203 0.0023337102 0.19858989 0.12185249 -409.76585 0 1676000 -409.76585 -409.76585 0.0037917735 -0.013861616 0.0054095363 0.0198274 -409.76585 0 1676100 -409.76585 -409.76585 -0.0013211604 -0.0021077348 -0.0015404165 -0.00031533002 -409.76585 0 1676200 -409.76585 -409.76585 -1.0312655e-07 2.5949909e-05 2.7676682e-05 -5.393597e-05 -409.76585 0 1676300 -409.76585 -409.76585 -3.9799855e-08 -3.8851698e-08 -4.2745054e-08 -3.7802813e-08 -409.76585 0 1676317 -409.76585 -409.76585 2.5688608e-09 7.53027e-09 -1.9231993e-08 1.9408306e-08 -409.76585 0 Loop time of 0.751255 on 1 procs for 832 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.761219146 -409.765850977 -409.765850977 Force two-norm initial, final = 0.921591 2.44507e-11 Force max component initial, final = 0.877452 1.66427e-11 Final line search alpha, max atom move = 1 1.66427e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61678 | 0.61678 | 0.61678 | 0.0 | 82.10 Neigh | 0.033232 | 0.033232 | 0.033232 | 0.0 | 4.42 Comm | 0.02438 | 0.02438 | 0.02438 | 0.0 | 3.25 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00083733 | 0.00083733 | 0.00083733 | 0.0 | 0.11 Other | | 0.07584 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 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 : 1676317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676317 -409.84594 -409.84594 -377.84487 80.580383 -45.3804 -1168.7346 -409.84594 0 1676400 -409.85204 -409.85204 38.739578 72.185931 38.810326 5.2224776 -409.85204 0 1676500 -409.85211 -409.85211 0.47581315 -0.12652194 0.85663845 0.69732293 -409.85211 0 1676600 -409.85212 -409.85212 0.0040703314 -0.074788756 0.1051686 -0.018168853 -409.85212 0 1676700 -409.85212 -409.85212 0.00038153052 0.0092051986 -0.0080537365 -6.8704903e-06 -409.85212 0 1676800 -409.85212 -409.85212 1.151522e-06 1.0916969e-06 1.051835e-06 1.311034e-06 -409.85212 0 1676900 -409.85212 -409.85212 8.6035761e-09 1.2376763e-08 6.1564045e-09 7.2775608e-09 -409.85212 0 1676936 -409.85212 -409.85212 5.0430471e-09 -1.1992739e-08 1.5472296e-08 1.1649584e-08 -409.85212 0 Loop time of 0.545497 on 1 procs for 619 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.845942848 -409.852115112 -409.852115112 Force two-norm initial, final = 1.04838 2.50621e-11 Force max component initial, final = 1.00175 1.32572e-11 Final line search alpha, max atom move = 1 1.32572e-11 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43519 | 0.43519 | 0.43519 | 0.0 | 79.78 Neigh | 0.038034 | 0.038034 | 0.038034 | 0.0 | 6.97 Comm | 0.018258 | 0.018258 | 0.018258 | 0.0 | 3.35 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.12 Other | | 0.05326 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 1676936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676936 -409.94326 -409.94326 -425.24856 39.100798 -42.167685 -1272.6788 -409.94326 0 1677000 -409.95063 -409.95063 -9.7004877 -37.365102 -3.8654469 12.129086 -409.95063 0 1677100 -409.9508 -409.9508 0.24387443 1.0763447 -3.7120325 3.367311 -409.9508 0 1677200 -409.9508 -409.9508 -0.44628531 0.66753448 -0.42076808 -1.5856223 -409.9508 0 1677300 -409.9508 -409.9508 0.20750516 0.34895923 0.23779167 0.035764574 -409.9508 0 1677400 -409.9508 -409.9508 0.0034947612 0.012358857 0.00045405665 -0.0023286302 -409.9508 0 1677494 -409.9508 -409.9508 0.0068901801 0.0098060933 0.0061401863 0.0047242606 -409.9508 0 Loop time of 0.493247 on 1 procs for 558 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 = -409.943264631 -409.950803159 -409.950803159 Force two-norm initial, final = 1.14113 1.49133e-05 Force max component initial, final = 1.09044 8.3971e-06 Final line search alpha, max atom move = 1 8.3971e-06 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39329 | 0.39329 | 0.39329 | 0.0 | 79.74 Neigh | 0.035421 | 0.035421 | 0.035421 | 0.0 | 7.18 Comm | 0.01651 | 0.01651 | 0.01651 | 0.0 | 3.35 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.02 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.11 Other | | 0.04735 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 1677494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677494 -410.0515 -410.0515 -434.9639 25.440643 -12.976077 -1317.3563 -410.0515 0 1677500 -410.05745 -410.05745 73.849531 -31.27088 176.0706 76.74887 -410.05745 0 1677600 -410.05983 -410.05983 -0.17264576 -15.424437 -10.080037 24.986537 -410.05983 0 1677700 -410.05985 -410.05985 -0.63447798 1.2948119 -2.7252637 -0.47298209 -410.05985 0 1677800 -410.05985 -410.05985 -0.7718629 0.89465598 0.68617727 -3.8964219 -410.05985 0 1677900 -410.05985 -410.05985 -0.55190085 1.0087291 -1.0820778 -1.5823539 -410.05985 0 1678000 -410.05985 -410.05985 -0.28097421 -0.55902988 0.21723678 -0.50112953 -410.05985 0 1678100 -410.05985 -410.05985 -0.10487311 -0.11326921 -0.035851854 -0.16549828 -410.05985 0 1678200 -410.05985 -410.05985 0.090343214 0.084982394 0.095833145 0.090214102 -410.05985 0 1678300 -410.05985 -410.05985 -5.7272488e-05 0.0011973627 0.00060307693 -0.0019722571 -410.05985 0 1678400 -410.05985 -410.05985 -2.6670301e-05 -1.1456915e-05 -4.4549346e-05 -2.4004641e-05 -410.05985 0 1678500 -410.05985 -410.05985 -2.2436734e-09 -4.6992094e-09 -1.0569537e-08 8.5377265e-09 -410.05985 0 1678572 -410.05985 -410.05985 -1.0303371e-10 2.4419128e-09 -2.1945395e-09 -5.5647444e-10 -410.05985 0 Loop time of 0.936064 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 = -410.051497621 -410.059851364 -410.059851364 Force two-norm initial, final = 1.18278 4.89223e-12 Force max component initial, final = 1.12827 2.09017e-12 Final line search alpha, max atom move = 1 2.09017e-12 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77563 | 0.77563 | 0.77563 | 0.0 | 82.86 Neigh | 0.034046 | 0.034046 | 0.034046 | 0.0 | 3.64 Comm | 0.030325 | 0.030325 | 0.030325 | 0.0 | 3.24 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.02 Modify | 0.0010881 | 0.0010881 | 0.0010881 | 0.0 | 0.12 Other | | 0.09475 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1678572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678572 -410.16607 -410.16607 -409.8783 21.365643 40.801125 -1291.8017 -410.16607 0 1678600 -410.17376 -410.17376 117.24992 140.64656 15.491653 195.61155 -410.17376 0 1678700 -410.17443 -410.17443 -30.923805 -36.849861 -53.736568 -2.1849849 -410.17443 0 1678800 -410.17445 -410.17445 1.9482386 2.1458796 1.7088869 1.9899494 -410.17445 0 1678900 -410.17445 -410.17445 -0.024027856 0.38698579 -0.2013269 -0.25774246 -410.17445 0 1679000 -410.17445 -410.17445 -0.00073400143 -0.00050129773 -0.00092896887 -0.00077173769 -410.17445 0 1679100 -410.17445 -410.17445 -2.8721879e-07 -3.2508156e-07 -2.2386266e-07 -3.1271215e-07 -410.17445 0 1679200 -410.17445 -410.17445 -1.2459881e-08 2.5526904e-08 -3.3887835e-08 -2.9018712e-08 -410.17445 0 1679220 -410.17445 -410.17445 -3.8118977e-09 -3.0038258e-09 -1.8965856e-09 -6.5352817e-09 -410.17445 0 Loop time of 0.581084 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 = -410.16606632 -410.174447516 -410.174447516 Force two-norm initial, final = 1.1635 8.10682e-12 Force max component initial, final = 1.10594 5.59628e-12 Final line search alpha, max atom move = 1 5.59628e-12 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45857 | 0.45857 | 0.45857 | 0.0 | 78.92 Neigh | 0.046666 | 0.046666 | 0.046666 | 0.0 | 8.03 Comm | 0.01995 | 0.01995 | 0.01995 | 0.0 | 3.43 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.11 Other | | 0.05511 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 102 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 : 1679220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679220 -410.27999 -410.27999 -362.75796 0.064757769 107.34402 -1195.6827 -410.27999 0 1679300 -410.28747 -410.28747 7.1616906 18.071841 -6.6140072 10.027238 -410.28747 0 1679400 -410.28756 -410.28756 1.489211 1.7353448 1.0837886 1.6484994 -410.28756 0 1679500 -410.28756 -410.28756 -0.34912283 -0.33278815 -0.34182601 -0.37275434 -410.28756 0 1679600 -410.28756 -410.28756 -0.0020152628 -0.00052904347 -0.0092292102 0.0037124652 -410.28756 0 1679700 -410.28756 -410.28756 -1.6809722e-07 4.5711553e-07 -8.8162567e-07 -7.978152e-08 -410.28756 0 1679773 -410.28756 -410.28756 -2.4694506e-08 -1.8651294e-08 -1.8513118e-08 -3.6919106e-08 -410.28756 0 Loop time of 0.480823 on 1 procs for 553 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.279990541 -410.287564735 -410.287564735 Force two-norm initial, final = 1.08405 4.6926e-11 Force max component initial, final = 1.02329 3.16043e-11 Final line search alpha, max atom move = 1 3.16043e-11 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38578 | 0.38578 | 0.38578 | 0.0 | 80.23 Neigh | 0.031368 | 0.031368 | 0.031368 | 0.0 | 6.52 Comm | 0.016124 | 0.016124 | 0.016124 | 0.0 | 3.35 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.11 Other | | 0.04691 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 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 : 1679773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679773 -410.38498 -410.38498 -303.16021 -49.523375 175.57861 -1035.5359 -410.38498 0 1679800 -410.39066 -410.39066 17.142475 -4.1473499 35.494506 20.080268 -410.39066 0 1679900 -410.39102 -410.39102 -2.2073452 -1.9035672 -1.6615166 -3.0569519 -410.39102 0 1680000 -410.39102 -410.39102 -0.81353969 -0.97075773 -0.71566852 -0.75419283 -410.39102 0 1680100 -410.39102 -410.39102 0.26727636 0.3682489 0.24053184 0.19304835 -410.39102 0 1680182 -410.39102 -410.39102 0.0014041426 -0.012409038 0.014770213 0.0018512528 -410.39102 0 Loop time of 0.363185 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 = -410.384978692 -410.391020704 -410.391020704 Force two-norm initial, final = 0.952205 2.24444e-05 Force max component initial, final = 0.885966 1.26321e-05 Final line search alpha, max atom move = 1 1.26321e-05 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29694 | 0.29694 | 0.29694 | 0.0 | 81.76 Neigh | 0.017266 | 0.017266 | 0.017266 | 0.0 | 4.75 Comm | 0.011786 | 0.011786 | 0.011786 | 0.0 | 3.25 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.12 Other | | 0.03668 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 1680182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680182 -410.47273 -410.47273 -236.03804 -123.17632 238.57361 -823.5114 -410.47273 0 1680200 -410.47636 -410.47636 -12.192273 2.0295051 0.44365909 -39.049984 -410.47636 0 1680300 -410.4768 -410.4768 -1.3565673 -2.3477276 -1.8575219 0.13554764 -410.4768 0 1680400 -410.4768 -410.4768 -0.49276535 -0.29270168 -0.6345949 -0.55099948 -410.4768 0 1680500 -410.4768 -410.4768 -0.49088357 0.35963653 -1.4450377 -0.3872495 -410.4768 0 1680600 -410.4768 -410.4768 -0.032483792 0.08634919 -0.19736397 0.013563403 -410.4768 0 1680700 -410.4768 -410.4768 -0.0266305 -0.03424755 -0.010392212 -0.035251737 -410.4768 0 1680800 -410.4768 -410.4768 -5.1314989e-05 -0.00010456246 -3.7428499e-05 -1.1954005e-05 -410.4768 0 1680900 -410.4768 -410.4768 -2.4119245e-05 1.9168627e-05 -7.2060639e-05 -1.9465722e-05 -410.4768 0 1680974 -410.4768 -410.4768 2.1586534e-08 1.3905347e-09 2.16438e-08 4.1725267e-08 -410.4768 0 Loop time of 0.706001 on 1 procs for 792 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 = -410.472725849 -410.476803894 -410.476803894 Force two-norm initial, final = 0.78454 4.199e-11 Force max component initial, final = 0.704398 3.56986e-11 Final line search alpha, max atom move = 1 3.56986e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57359 | 0.57359 | 0.57359 | 0.0 | 81.25 Neigh | 0.036425 | 0.036425 | 0.036425 | 0.0 | 5.16 Comm | 0.023431 | 0.023431 | 0.023431 | 0.0 | 3.32 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00086141 | 0.00086141 | 0.00086141 | 0.0 | 0.12 Other | | 0.07154 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 85 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1680974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680974 -410.53651 -410.53651 -163.55922 -207.26444 293.1369 -576.55013 -410.53651 0 1681000 -410.53853 -410.53853 14.623037 11.68886 24.184622 7.9956297 -410.53853 0 1681100 -410.53866 -410.53866 6.3293383 4.8645588 9.9870455 4.1364107 -410.53866 0 1681200 -410.53866 -410.53866 0.77000593 2.4907559 -1.2859684 1.1052303 -410.53866 0 1681300 -410.53866 -410.53866 0.51901666 1.5859503 0.37283629 -0.40173666 -410.53866 0 1681400 -410.53866 -410.53866 -0.017039715 -0.039804539 -0.13633569 0.12502108 -410.53866 0 1681500 -410.53866 -410.53866 -0.00032137682 0.00011129857 0.00078519213 -0.0018606212 -410.53866 0 1681600 -410.53866 -410.53866 4.7293214e-05 -3.3640406e-05 0.00017790898 -2.3889363e-06 -410.53866 0 1681676 -410.53866 -410.53866 -6.1200125e-07 -9.2112316e-07 -7.5668602e-07 -1.5819457e-07 -410.53866 0 Loop time of 0.608409 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 = -410.53650918 -410.538656445 -410.538656445 Force two-norm initial, final = 0.610267 1.73752e-09 Force max component initial, final = 0.49307 7.87724e-10 Final line search alpha, max atom move = 1 7.87724e-10 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50423 | 0.50423 | 0.50423 | 0.0 | 82.88 Neigh | 0.021954 | 0.021954 | 0.021954 | 0.0 | 3.61 Comm | 0.019722 | 0.019722 | 0.019722 | 0.0 | 3.24 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.03 Modify | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.12 Other | | 0.06161 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 1681676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681676 -410.57278 -410.57278 -89.706632 -287.0173 335.86365 -317.96625 -410.57278 0 1681700 -410.57345 -410.57345 -85.300331 -67.936916 -102.44307 -85.521003 -410.57345 0 1681800 -410.57353 -410.57353 8.19055 7.347408 7.078247 10.145995 -410.57353 0 1681900 -410.57353 -410.57353 1.0912537 1.2475593 2.0875754 -0.061373802 -410.57353 0 1682000 -410.57354 -410.57354 1.0931952 0.64379549 0.27788558 2.3579044 -410.57354 0 1682100 -410.57354 -410.57354 -0.0038869362 -0.0022522953 -0.011193533 0.0017850199 -410.57354 0 1682200 -410.57354 -410.57354 -6.2537844e-06 0.0013073301 0.00037502337 -0.0017011148 -410.57354 0 1682273 -410.57354 -410.57354 -5.4353914e-07 -5.9920429e-06 2.7069471e-06 1.6544784e-06 -410.57354 0 Loop time of 0.505801 on 1 procs for 597 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.572783942 -410.573535974 -410.573535974 Force two-norm initial, final = 0.477727 7.02159e-09 Force max component initial, final = 0.287198 5.12451e-09 Final line search alpha, max atom move = 1 5.12451e-09 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41194 | 0.41194 | 0.41194 | 0.0 | 81.44 Neigh | 0.026714 | 0.026714 | 0.026714 | 0.0 | 5.28 Comm | 0.016883 | 0.016883 | 0.016883 | 0.0 | 3.34 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.03 Modify | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.12 Other | | 0.04953 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 59 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 : 1682273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682273 -410.58215 -410.58215 -22.293746 -350.71751 362.80058 -78.964311 -410.58215 0 1682300 -410.5823 -410.5823 3.1829221 11.930349 2.1742957 -4.555878 -410.5823 0 1682400 -410.5823 -410.5823 0.13818663 -0.77448311 1.0701498 0.11889315 -410.5823 0 1682500 -410.5823 -410.5823 0.070794788 0.14014272 0.01113272 0.061108927 -410.5823 0 1682600 -410.5823 -410.5823 0.0025200805 0.011383078 -0.0067288196 0.0029059833 -410.5823 0 1682700 -410.5823 -410.5823 6.2292105e-05 3.0803644e-05 0.00010241155 5.366112e-05 -410.5823 0 1682800 -410.5823 -410.5823 4.6866628e-08 5.9689396e-08 1.882586e-08 6.2084627e-08 -410.5823 0 1682900 -410.5823 -410.5823 -3.2431899e-08 -1.5827187e-08 -2.7300809e-08 -5.4167702e-08 -410.5823 0 1682952 -410.5823 -410.5823 -5.0580318e-11 -2.7162507e-09 -1.5929879e-09 4.1574976e-09 -410.5823 0 Loop time of 0.576092 on 1 procs for 679 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.582147128 -410.582301473 -410.582301473 Force two-norm initial, final = 0.437969 5.01792e-12 Force max component initial, final = 0.310211 3.55495e-12 Final line search alpha, max atom move = 1 3.55495e-12 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49091 | 0.49091 | 0.49091 | 0.0 | 85.21 Neigh | 0.0062468 | 0.0062468 | 0.0062468 | 0.0 | 1.08 Comm | 0.018226 | 0.018226 | 0.018226 | 0.0 | 3.16 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.03 Modify | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.12 Other | | 0.05986 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 1682952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682952 -410.56898 -410.56898 30.091935 -390.72088 370.32684 110.66984 -410.56898 0 1683000 -410.56917 -410.56917 0.67544343 2.0074832 -0.7984331 0.81728017 -410.56917 0 1683100 -410.56917 -410.56917 1.1494655 0.93884893 1.7095469 0.80000072 -410.56917 0 1683200 -410.56917 -410.56917 -1.1849032 -0.93375897 -1.9891537 -0.63179681 -410.56917 0 1683300 -410.56917 -410.56917 0.31534099 -0.52941758 0.46132604 1.0141145 -410.56917 0 1683400 -410.56917 -410.56917 0.0066275078 0.010425917 0.019362965 -0.0099063583 -410.56917 0 1683500 -410.56917 -410.56917 0.00022738203 -0.0017529879 0.003312919 -0.00087778507 -410.56917 0 1683600 -410.56917 -410.56917 8.7138024e-07 1.3376155e-06 3.9195288e-06 -2.6430036e-06 -410.56917 0 1683618 -410.56917 -410.56917 7.0844996e-06 5.5856762e-06 9.3619426e-06 6.3058799e-06 -410.56917 0 Loop time of 0.541793 on 1 procs for 666 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 = -410.568975404 -410.569174379 -410.569174379 Force two-norm initial, final = 0.471805 1.33996e-08 Force max component initial, final = 0.334079 8.00253e-09 Final line search alpha, max atom move = 1 8.00253e-09 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46242 | 0.46242 | 0.46242 | 0.0 | 85.35 Neigh | 0.0059543 | 0.0059543 | 0.0059543 | 0.0 | 1.10 Comm | 0.017214 | 0.017214 | 0.017214 | 0.0 | 3.18 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.03 Modify | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 0.12 Other | | 0.05539 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 16 Dangerous builds = 11 All done Total wall time: 0:25:33 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 6.26136 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 = 7.50679 ghost atom cutoff = 7.50679 binsize = 3.75339, bins = 2 1 33 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) = 4.361 | 4.361 | 4.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -409.36278 -409.36278 4161.9243 -1059.7795 -1059.7795 14605.332 -409.36278 0 100 -410.08763 -410.08763 -34.021765 73.421735 -129.7053 -45.781727 -410.08763 0 200 -410.09436 -410.09436 -34.806325 -45.009201 -6.9220493 -52.487723 -410.09436 0 300 -410.09576 -410.09576 6.4223671 -5.673904 16.035675 8.9053301 -410.09576 0 400 -410.41319 -410.41319 -1216.9545 -1494.2773 -2940.8277 784.24142 -410.41319 0 500 -410.50432 -410.50432 -183.75758 63.32176 -1443.5453 828.95082 -410.50432 0 600 -410.54508 -410.54508 -129.90308 314.34344 -253.79801 -450.25466 -410.54508 0 700 -410.55989 -410.55989 -371.36286 -463.93906 -239.09487 -411.05466 -410.55989 0 800 -410.56783 -410.56783 -44.591235 -44.476922 103.11483 -192.41161 -410.56783 0 900 -410.58296 -410.58296 54.932418 -42.872089 49.312558 158.35678 -410.58296 0 1000 -410.58721 -410.58721 -5.804335 -49.951581 122.50555 -89.966977 -410.58721 0 1100 -410.58861 -410.58861 -46.427015 0.43151099 -35.553294 -104.15926 -410.58861 0 1200 -410.58898 -410.58898 29.052565 51.929181 85.85293 -50.624416 -410.58898 0 1300 -410.58931 -410.58931 -31.072712 -21.361222 -14.293398 -57.563516 -410.58931 0 1400 -410.58935 -410.58935 6.3387136 6.1599308 12.17763 0.67858038 -410.58935 0 1500 -410.5894 -410.5894 -3.1441257 -6.5765478 1.2066661 -4.0624955 -410.5894 0 1600 -410.58941 -410.58941 -9.7811261 -9.2418304 -21.533014 1.4314656 -410.58941 0 1700 -410.58942 -410.58942 -4.5926159 -2.4862713 -9.9717739 -1.3198026 -410.58942 0 1800 -410.58943 -410.58943 1.2006258 -0.19739244 0.37395167 3.4253182 -410.58943 0 1900 -410.58943 -410.58943 1.5962152 0.82086384 1.4203234 2.5474584 -410.58943 0 2000 -410.58943 -410.58943 1.0301852 2.0721092 0.78697567 0.23147076 -410.58943 0 2100 -410.58944 -410.58944 1.2643257 1.7245397 1.9544699 0.11396735 -410.58944 0 2200 -410.58944 -410.58944 -0.16208662 1.9740013 -1.5365407 -0.9237204 -410.58944 0 2300 -410.58944 -410.58944 -0.085792719 -0.55947371 0.3672337 -0.065138147 -410.58944 0 2400 -410.58944 -410.58944 0.090652349 -0.14318246 0.33682229 0.07831722 -410.58944 0 2500 -410.58944 -410.58944 -0.011265963 0.0041589843 -0.033403968 -0.0045529054 -410.58944 0 2600 -410.58944 -410.58944 -0.030539888 -0.55880603 0.41397929 0.053207078 -410.58944 0 2700 -410.58944 -410.58944 -0.00074907441 0.0049882604 -0.0013879237 -0.0058475599 -410.58944 0 2800 -410.58944 -410.58944 -0.00097194328 -0.00059230947 -0.0017964319 -0.0005270885 -410.58944 0 2900 -410.58944 -410.58944 8.1248363e-06 -0.0001830431 -0.0004039937 0.00061141131 -410.58944 0 2909 -410.58944 -410.58944 0.0038478848 0.0047667613 0.0041822392 0.0025946539 -410.58944 0 Loop time of 2.50056 on 1 procs for 2909 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.362778686 -410.589438205 -410.589438205 Force two-norm initial, final = 13.8929 5.87866e-06 Force max component initial, final = 12.4889 4.08615e-06 Final line search alpha, max atom move = 1 4.08615e-06 Iterations, force evaluations = 2909 5817 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8149 | 1.8149 | 1.8149 | 0.0 | 72.58 Neigh | 0.37867 | 0.37867 | 0.37867 | 0.0 | 15.14 Comm | 0.093861 | 0.093861 | 0.093861 | 0.0 | 3.75 Output | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2126 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15555 ave 15555 max 15555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15555 Ave neighs/atom = 134.095 Neighbor list builds = 929 Dangerous builds = 536 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2909 -409.29314 -409.29314 4321.2368 2221.9218 -4262.0914 15003.88 -409.29314 0 3000 -410.34802 -410.34802 -918.24209 -1115.8415 -591.55361 -1047.3312 -410.34802 0 3100 -410.47579 -410.47579 214.27978 566.31771 -206.1514 282.67305 -410.47579 0 3200 -410.56142 -410.56142 1027.4083 663.32795 751.78938 1667.1074 -410.56142 0 3300 -410.57766 -410.57766 250.50038 229.09699 340.49629 181.90786 -410.57766 0 3400 -410.58118 -410.58118 -7.0966368 21.994638 -30.824022 -12.460526 -410.58118 0 3500 -410.58166 -410.58166 70.793826 89.087734 92.571285 30.72246 -410.58166 0 3600 -410.58197 -410.58197 12.954168 -1.8582337 12.998248 27.722491 -410.58197 0 3700 -410.5824 -410.5824 -5.8001643 -27.765773 25.659454 -15.294175 -410.5824 0 3800 -410.58249 -410.58249 -9.2895229 -12.985812 -20.331689 5.448932 -410.58249 0 3900 -410.58251 -410.58251 1.8785138 -2.364208 4.6574694 3.3422799 -410.58251 0 4000 -410.58252 -410.58252 1.5529618 2.4833427 1.3736388 0.80190387 -410.58252 0 4100 -410.58252 -410.58252 2.5195596 0.10620488 2.4619774 4.9904966 -410.58252 0 4200 -410.58252 -410.58252 0.41566749 0.83229714 0.46898507 -0.054279749 -410.58252 0 4300 -410.58252 -410.58252 1.0792568 0.38549923 1.114371 1.7379002 -410.58252 0 4400 -410.58252 -410.58252 0.48786798 0.9849732 0.57712859 -0.09849786 -410.58252 0 4500 -410.58252 -410.58252 0.36740059 0.54985248 0.59069731 -0.038348024 -410.58252 0 4600 -410.58252 -410.58252 0.05637492 -0.078611176 0.070649764 0.17708617 -410.58252 0 4700 -410.58252 -410.58252 0.0099631821 -0.094378305 0.11756378 0.0067040671 -410.58252 0 4800 -410.58252 -410.58252 0.0026702206 -0.0038134676 -0.014997981 0.02682211 -410.58252 0 4900 -410.58252 -410.58252 0.001617119 -0.0012740668 0.0028779421 0.0032474817 -410.58252 0 5000 -410.58252 -410.58252 0.0002911771 0.0005138601 4.2363609e-05 0.00031730758 -410.58252 0 5100 -410.58252 -410.58252 -1.5429421e-06 -6.0345793e-05 5.701354e-05 -1.2965737e-06 -410.58252 0 5200 -410.58252 -410.58252 -5.869521e-06 -2.3045416e-05 1.8502116e-05 -1.3065263e-05 -410.58252 0 5264 -410.58252 -410.58252 -1.265284e-06 -1.6020873e-06 -1.4815139e-06 -7.1225062e-07 -410.58252 0 Loop time of 1.93934 on 1 procs for 2355 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.293138714 -410.582521725 -410.582521725 Force two-norm initial, final = 14.7652 1.97807e-09 Force max component initial, final = 12.8285 1.36621e-09 Final line search alpha, max atom move = 1 1.36621e-09 Iterations, force evaluations = 2355 4708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5048 | 1.5048 | 1.5048 | 0.0 | 77.59 Neigh | 0.19383 | 0.19383 | 0.19383 | 0.0 | 9.99 Comm | 0.067853 | 0.067853 | 0.067853 | 0.0 | 3.50 Output | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1722 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 485 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 : 5264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5264 -410.58222 -410.58222 0.59506397 -60.956702 60.413734 2.3281597 -410.58222 0 5300 -410.58222 -410.58222 0.68350557 -0.36903885 1.7113224 0.70823321 -410.58222 0 5400 -410.58222 -410.58222 0.080726997 0.0004913641 0.035668497 0.20602113 -410.58222 0 5500 -410.58222 -410.58222 0.00062242807 0.0012760929 0.00064779789 -5.6606534e-05 -410.58222 0 5600 -410.58222 -410.58222 0.00038384177 0.00019434572 0.0009711799 -1.4000315e-05 -410.58222 0 5700 -410.58222 -410.58222 6.4152988e-09 1.9934886e-09 1.2220558e-08 5.0318497e-09 -410.58222 0 5719 -410.58222 -410.58222 -2.3907336e-08 5.4183638e-09 2.4441279e-08 -1.0158165e-07 -410.58222 0 Loop time of 0.322184 on 1 procs for 455 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 = -410.582218193 -410.582221341 -410.582221341 Force two-norm initial, final = 0.0734723 9.00746e-11 Force max component initial, final = 0.0521199 8.68555e-11 Final line search alpha, max atom move = 1 8.68555e-11 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28009 | 0.28009 | 0.28009 | 0.0 | 86.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010025 | 0.010025 | 0.010025 | 0.0 | 3.11 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.03 Modify | 0.00041246 | 0.00041246 | 0.00041246 | 0.0 | 0.13 Other | | 0.03156 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5719 -410.58133 -410.58133 1.9781064 -61.920228 60.502963 7.3515846 -410.58133 0 5800 -410.58134 -410.58134 0.085605789 0.16500226 0.041338576 0.050476531 -410.58134 0 5900 -410.58134 -410.58134 0.025721474 -0.026787228 0.11328784 -0.0093361877 -410.58134 0 6000 -410.58134 -410.58134 0.018711403 0.039109932 0.0021524017 0.014871874 -410.58134 0 6100 -410.58134 -410.58134 -0.00011888668 0.00014526064 -0.0003946012 -0.0001073195 -410.58134 0 6200 -410.58134 -410.58134 8.380303e-08 8.9485935e-08 8.2944651e-08 7.8978503e-08 -410.58134 0 6300 -410.58134 -410.58134 6.9846744e-10 2.3113314e-10 -7.1285189e-11 1.9355544e-09 -410.58134 0 6315 -410.58134 -410.58134 -4.4705527e-09 -3.98138e-09 -6.7060746e-09 -2.7242036e-09 -410.58134 0 Loop time of 0.431888 on 1 procs for 596 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.58133287 -410.581336355 -410.581336355 Force two-norm initial, final = 0.0743872 7.60783e-12 Force max component initial, final = 0.0529438 5.73363e-12 Final line search alpha, max atom move = 1 5.73363e-12 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37476 | 0.37476 | 0.37476 | 0.0 | 86.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013443 | 0.013443 | 0.013443 | 0.0 | 3.11 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.03 Modify | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.12 Other | | 0.04306 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6315 -410.57989 -410.57989 3.2743597 -62.768169 60.504939 12.086309 -410.57989 0 6400 -410.57989 -410.57989 0.015253424 -0.011384273 0.053427371 0.0037171745 -410.57989 0 6500 -410.57989 -410.57989 0.0077601148 0.0085997593 0.012521526 0.002159059 -410.57989 0 6600 -410.57989 -410.57989 0.0017328483 0.0026130987 0.0012706387 0.0013148074 -410.57989 0 6663 -410.57989 -410.57989 -0.0013220111 -0.0013763724 -0.00088974624 -0.0016999147 -410.57989 0 Loop time of 0.247091 on 1 procs for 348 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 = -410.579887876 -410.57989199 -410.57989199 Force two-norm initial, final = 0.0754249 2.02989e-06 Force max component initial, final = 0.0536689 1.45348e-06 Final line search alpha, max atom move = 1 1.45348e-06 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21418 | 0.21418 | 0.21418 | 0.0 | 86.68 Neigh | 0.00090694 | 0.00090694 | 0.00090694 | 0.0 | 0.37 Comm | 0.0075936 | 0.0075936 | 0.0075936 | 0.0 | 3.07 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00031948 | 0.00031948 | 0.00031948 | 0.0 | 0.13 Other | | 0.02403 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 6663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6663 -410.57791 -410.57791 4.4836966 -63.497202 60.418864 16.529428 -410.57791 0 6700 -410.57791 -410.57791 -0.14786552 1.2996884 -0.83514214 -0.90814288 -410.57791 0 6800 -410.57791 -410.57791 -0.019166625 -0.09658956 -0.1247091 0.16379879 -410.57791 0 6900 -410.57791 -410.57791 -0.0061595226 -0.050010224 0.03772211 -0.0061904533 -410.57791 0 7000 -410.57791 -410.57791 -0.0012417106 0.0010903175 0.0057488649 -0.010564314 -410.57791 0 7100 -410.57791 -410.57791 -4.656622e-07 2.1935647e-05 -6.4378175e-06 -1.6894816e-05 -410.57791 0 7200 -410.57791 -410.57791 -1.0278163e-08 8.6026694e-08 -7.8784e-08 -3.8077183e-08 -410.57791 0 7300 -410.57791 -410.57791 7.9121464e-11 3.7373875e-09 -1.4136202e-09 -2.0864029e-09 -410.57791 0 7313 -410.57791 -410.57791 2.879173e-11 8.1644781e-10 1.2360494e-09 -1.966122e-09 -410.57791 0 Loop time of 0.484712 on 1 procs for 650 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.577909634 -410.577914615 -410.577914615 Force two-norm initial, final = 0.0765298 3.85096e-12 Force max component initial, final = 0.0542924 1.6811e-12 Final line search alpha, max atom move = 1 1.6811e-12 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42037 | 0.42037 | 0.42037 | 0.0 | 86.73 Neigh | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.15 Comm | 0.015216 | 0.015216 | 0.015216 | 0.0 | 3.14 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.03 Modify | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.13 Other | | 0.04762 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 7313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7313 -410.57543 -410.57543 5.6125891 -64.098124 60.247734 20.688157 -410.57543 0 7400 -410.57543 -410.57543 -1.0498629 -0.572503 -1.5225725 -1.0545132 -410.57543 0 7500 -410.57543 -410.57543 0.0044011818 0.03379376 0.010948464 -0.031538678 -410.57543 0 7600 -410.57543 -410.57543 0.00049750726 -0.0018683781 0.0015907196 0.0017701803 -410.57543 0 7700 -410.57543 -410.57543 0.00019703781 0.00020905298 0.00020816617 0.00017389429 -410.57543 0 7800 -410.57543 -410.57543 1.2903208e-07 2.0748359e-08 1.2292782e-07 2.4342007e-07 -410.57543 0 7882 -410.57543 -410.57543 1.0821843e-10 -3.0476397e-09 6.9704459e-10 2.6752504e-09 -410.57543 0 Loop time of 0.422399 on 1 procs for 569 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 = -410.575425525 -410.575431563 -410.575431563 Force two-norm initial, final = 0.0776522 4.1541e-12 Force max component initial, final = 0.0548064 2.60601e-12 Final line search alpha, max atom move = 1 2.60601e-12 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36593 | 0.36593 | 0.36593 | 0.0 | 86.63 Neigh | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.17 Comm | 0.013245 | 0.013245 | 0.013245 | 0.0 | 3.14 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.12 Other | | 0.04191 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 7882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7882 -410.57246 -410.57246 6.660098 -64.570476 59.990088 24.560682 -410.57246 0 7900 -410.57247 -410.57247 1.253801 -0.70812781 1.4640131 3.0055178 -410.57247 0 8000 -410.57247 -410.57247 0.55454101 -0.1438817 0.6755388 1.1319659 -410.57247 0 8100 -410.57247 -410.57247 0.24112614 0.058526444 0.10128576 0.5635662 -410.57247 0 8200 -410.57247 -410.57247 0.13404522 0.12615568 -0.024642797 0.30062278 -410.57247 0 8300 -410.57247 -410.57247 0.017434928 0.021032166 0.017532466 0.013740153 -410.57247 0 8400 -410.57247 -410.57247 1.8418298e-06 4.7308441e-05 9.0445668e-06 -5.0827518e-05 -410.57247 0 8425 -410.57247 -410.57247 -5.063694e-08 2.907246e-07 2.517497e-07 -6.9438512e-07 -410.57247 0 Loop time of 0.403215 on 1 procs for 543 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.572463718 -410.572470951 -410.572470951 Force two-norm initial, final = 0.0787499 1.41039e-09 Force max component initial, final = 0.0552105 5.93723e-10 Final line search alpha, max atom move = 1 5.93723e-10 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34988 | 0.34988 | 0.34988 | 0.0 | 86.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012673 | 0.012673 | 0.012673 | 0.0 | 3.14 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.03 Modify | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.11 Other | | 0.0401 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8425 -410.56905 -410.56905 7.6349168 -64.905011 59.648595 28.161166 -410.56905 0 8500 -410.56906 -410.56906 0.071441729 0.031265586 -0.014983906 0.19804351 -410.56906 0 8600 -410.56906 -410.56906 0.055502155 0.0059738503 -0.0041817822 0.1647144 -410.56906 0 8700 -410.56906 -410.56906 0.03469717 0.022405751 0.037771509 0.043914251 -410.56906 0 8800 -410.56906 -410.56906 -0.00099414107 -0.00084487237 -0.001101706 -0.0010358448 -410.56906 0 8836 -410.56906 -410.56906 2.7235514e-06 2.5692191e-06 2.7304245e-06 2.8710106e-06 -410.56906 0 Loop time of 0.299093 on 1 procs for 411 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 = -410.569052995 -410.569061519 -410.569061519 Force two-norm initial, final = 0.079787 9.74219e-09 Force max component initial, final = 0.0554968 2.50661e-09 Final line search alpha, max atom move = 1 2.50661e-09 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25852 | 0.25852 | 0.25852 | 0.0 | 86.44 Neigh | 0.001071 | 0.001071 | 0.001071 | 0.0 | 0.36 Comm | 0.0093596 | 0.0093596 | 0.0093596 | 0.0 | 3.13 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.03 Modify | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.12 Other | | 0.02971 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 8836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8836 -410.56522 -410.56522 8.5403752 -65.09784 59.224468 31.494497 -410.56522 0 8900 -410.56523 -410.56523 -0.23205453 -0.086926057 0.36003775 -0.96927527 -410.56523 0 9000 -410.56523 -410.56523 -0.049327976 0.0025892633 -0.037284715 -0.11328848 -410.56523 0 9100 -410.56523 -410.56523 -0.026459755 -0.027172123 -0.083200358 0.030993217 -410.56523 0 9162 -410.56523 -410.56523 -0.03227386 -0.039146201 -0.077196512 0.019521132 -410.56523 0 Loop time of 0.241624 on 1 procs for 326 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 = -410.565222608 -410.565232479 -410.565232479 Force two-norm initial, final = 0.0807341 7.66706e-05 Force max component initial, final = 0.055662 6.60043e-05 Final line search alpha, max atom move = 1 6.60043e-05 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20945 | 0.20945 | 0.20945 | 0.0 | 86.68 Neigh | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.29 Comm | 0.0075016 | 0.0075016 | 0.0075016 | 0.0 | 3.10 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.12 Other | | 0.02364 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 9162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9162 -410.561 -410.561 9.3499987 -65.182439 58.641987 34.590449 -410.561 0 9200 -410.56101 -410.56101 -1.2811563 -2.3637008 -1.8712185 0.39145044 -410.56101 0 9300 -410.56101 -410.56101 -0.029602122 -0.015595517 -0.093376609 0.020165759 -410.56101 0 9400 -410.56101 -410.56101 0.018998882 0.033503646 0.017803592 0.0056894077 -410.56101 0 9500 -410.56101 -410.56101 4.7661867e-05 -0.00097092076 0.001205872 -9.1965653e-05 -410.56101 0 9506 -410.56101 -410.56101 8.8935928e-05 0.00088992402 -0.00052942333 -9.3692906e-05 -410.56101 0 Loop time of 0.264644 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 = -410.561002135 -410.561013375 -410.561013375 Force two-norm initial, final = 0.0815552 9.0425e-07 Force max component initial, final = 0.0557346 7.60983e-07 Final line search alpha, max atom move = 1 7.60983e-07 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.228 | 0.228 | 0.228 | 0.0 | 86.15 Neigh | 0.0014391 | 0.0014391 | 0.0014391 | 0.0 | 0.54 Comm | 0.0086572 | 0.0086572 | 0.0086572 | 0.0 | 3.27 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.03 Modify | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.12 Other | | 0.02615 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3615 ave 3615 max 3615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 9506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9506 -410.55642 -410.55642 10.169081 -65.033815 58.135366 37.405692 -410.55642 0 9600 -410.55643 -410.55643 -0.10260956 0.029211381 -0.18591885 -0.1511212 -410.55643 0 9700 -410.55643 -410.55643 -0.0079264269 -0.010462963 -0.013085608 -0.00023071009 -410.55643 0 9770 -410.55643 -410.55643 -0.023454547 0.0076942732 -0.037173068 -0.040884846 -410.55643 0 Loop time of 0.199035 on 1 procs for 264 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 = -410.556421375 -410.556433963 -410.556433963 Force two-norm initial, final = 0.0822673 4.80515e-05 Force max component initial, final = 0.0556079 3.49586e-05 Final line search alpha, max atom move = 1 3.49586e-05 Iterations, force evaluations = 264 528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17185 | 0.17185 | 0.17185 | 0.0 | 86.34 Neigh | 0.00098085 | 0.00098085 | 0.00098085 | 0.0 | 0.49 Comm | 0.0062215 | 0.0062215 | 0.0062215 | 0.0 | 3.13 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.02 Modify | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.13 Other | | 0.01969 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15579 ave 15579 max 15579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15579 Ave neighs/atom = 134.302 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 : 9770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9770 -410.55151 -410.55151 10.881792 -64.760298 57.438939 39.966735 -410.55151 0 9800 -410.55152 -410.55152 2.1231548 2.9409244 0.13668021 3.2918597 -410.55152 0 9900 -410.55152 -410.55152 -0.92171602 -0.75534998 -0.38293849 -1.6268596 -410.55152 0 10000 -410.55152 -410.55152 -0.20545043 -0.28319353 -0.30247424 -0.030683518 -410.55152 0 10100 -410.55152 -410.55152 -0.025840719 0.10362477 -0.039618295 -0.14152863 -410.55152 0 10200 -410.55152 -410.55152 -3.4894468e-05 4.3350703e-06 7.4629545e-05 -0.00018364802 -410.55152 0 10300 -410.55152 -410.55152 -3.2493784e-07 -1.2750495e-06 -1.4304252e-06 1.7306612e-06 -410.55152 0 10316 -410.55152 -410.55152 -1.830731e-07 1.9541628e-06 -1.9050541e-06 -5.9832801e-07 -410.55152 0 Loop time of 0.420309 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 = -410.551510199 -410.551524092 -410.551524092 Force two-norm initial, final = 0.0827849 2.40369e-09 Force max component initial, final = 0.0553745 1.67105e-09 Final line search alpha, max atom move = 1 1.67105e-09 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36408 | 0.36408 | 0.36408 | 0.0 | 86.62 Neigh | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 0.17 Comm | 0.013142 | 0.013142 | 0.013142 | 0.0 | 3.13 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.03 Modify | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 0.12 Other | | 0.04179 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15579 ave 15579 max 15579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15579 Ave neighs/atom = 134.302 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 : 10316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10316 -410.5463 -410.5463 11.596209 -64.339561 56.742095 42.386092 -410.5463 0 10400 -410.54631 -410.54631 0.94053569 1.0062377 0.19234373 1.6230256 -410.54631 0 10500 -410.54631 -410.54631 0.28094989 0.45518496 0.24859331 0.13907139 -410.54631 0 10600 -410.54631 -410.54631 0.13356421 0.13944189 0.041197853 0.2200529 -410.54631 0 10700 -410.54631 -410.54631 -0.088559239 -0.032556152 -0.16603558 -0.067085984 -410.54631 0 10800 -410.54631 -410.54631 -0.00085020943 -0.0010035697 -0.00072369026 -0.00082336832 -410.54631 0 10900 -410.54631 -410.54631 -3.6472228e-05 -0.00011476334 1.6888629e-05 -1.1541974e-05 -410.54631 0 11000 -410.54631 -410.54631 -5.8953916e-07 -1.3150631e-05 3.8355489e-06 7.5464642e-06 -410.54631 0 11065 -410.54631 -410.54631 9.6795726e-09 6.7418898e-08 -1.869508e-09 -3.6510672e-08 -410.54631 0 Loop time of 0.581802 on 1 procs for 749 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.546298454 -410.546313604 -410.546313604 Force two-norm initial, final = 0.0832199 6.9338e-11 Force max component initial, final = 0.0550151 5.76519e-11 Final line search alpha, max atom move = 1 5.76519e-11 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50356 | 0.50356 | 0.50356 | 0.0 | 86.55 Neigh | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.13 Comm | 0.01822 | 0.01822 | 0.01822 | 0.0 | 3.13 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.12 Other | | 0.05844 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 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 : 11065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11065 -410.54082 -410.54082 12.248835 -63.745222 55.936928 44.5548 -410.54082 0 11100 -410.54083 -410.54083 -2.2611428 -2.4338753 -1.4445013 -2.9050516 -410.54083 0 11200 -410.54083 -410.54083 0.031933592 0.046229318 0.0059338904 0.043637567 -410.54083 0 11300 -410.54083 -410.54083 0.033814494 -0.024156983 0.062735532 0.062864932 -410.54083 0 11400 -410.54083 -410.54083 0.0057096151 -0.0048984135 0.019229708 0.002797551 -410.54083 0 11500 -410.54083 -410.54083 1.9663938e-06 7.7293576e-07 7.9334433e-07 4.3329012e-06 -410.54083 0 11581 -410.54083 -410.54083 2.8908629e-09 -7.1452746e-09 3.0210846e-08 -1.4392983e-08 -410.54083 0 Loop time of 0.395909 on 1 procs for 516 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 = -410.540815928 -410.540832245 -410.540832245 Force two-norm initial, final = 0.0834534 3.09395e-11 Force max component initial, final = 0.0545074 2.58319e-11 Final line search alpha, max atom move = 1 2.58319e-11 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34199 | 0.34199 | 0.34199 | 0.0 | 86.38 Neigh | 0.0010297 | 0.0010297 | 0.0010297 | 0.0 | 0.26 Comm | 0.012438 | 0.012438 | 0.012438 | 0.0 | 3.14 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.12 Other | | 0.0399 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 11581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11581 -410.53509 -410.53509 12.86753 -62.982784 55.063591 46.521782 -410.53509 0 11600 -410.53511 -410.53511 -2.5160805 -1.1802478 -3.8049865 -2.5630072 -410.53511 0 11700 -410.53511 -410.53511 -0.51170818 -0.77168154 -0.93503733 0.17159433 -410.53511 0 11800 -410.53511 -410.53511 -0.023333036 -0.037233172 -0.037064488 0.004298551 -410.53511 0 11852 -410.53511 -410.53511 -0.0094041102 -0.023217306 -0.0017027697 -0.0032922544 -410.53511 0 Loop time of 0.207844 on 1 procs for 271 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.535092189 -410.535109576 -410.535109576 Force two-norm initial, final = 0.083518 2.26995e-05 Force max component initial, final = 0.0538559 1.98541e-05 Final line search alpha, max atom move = 1 1.98541e-05 Iterations, force evaluations = 271 542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17982 | 0.17982 | 0.17982 | 0.0 | 86.52 Neigh | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.35 Comm | 0.0064709 | 0.0064709 | 0.0064709 | 0.0 | 3.11 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.03 Modify | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.13 Other | | 0.02051 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 11852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11852 -410.52916 -410.52916 13.450349 -62.064828 54.123229 48.292647 -410.52916 0 11900 -410.52917 -410.52917 -0.76024234 -4.5945977 0.78834441 1.5255263 -410.52917 0 12000 -410.52917 -410.52917 0.002098228 0.0087066443 0.0037691906 -0.006181151 -410.52917 0 12100 -410.52917 -410.52917 0.00021985769 0.0022403158 0.0013616852 -0.0029424279 -410.52917 0 12200 -410.52917 -410.52917 0.00021983209 0.00081817289 -0.00013671489 -2.1961731e-05 -410.52917 0 12283 -410.52917 -410.52917 2.256875e-07 -4.9080561e-09 -7.4769366e-08 7.5673991e-07 -410.52917 0 Loop time of 0.340329 on 1 procs for 431 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.529156544 -410.529174891 -410.529174891 Force two-norm initial, final = 0.0834169 7.84063e-10 Force max component initial, final = 0.0530715 6.47076e-10 Final line search alpha, max atom move = 1 6.47076e-10 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29401 | 0.29401 | 0.29401 | 0.0 | 86.39 Neigh | 0.00087333 | 0.00087333 | 0.00087333 | 0.0 | 0.26 Comm | 0.01092 | 0.01092 | 0.01092 | 0.0 | 3.21 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.02 Modify | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.12 Other | | 0.03404 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 12283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12283 -410.52304 -410.52304 14.055579 -60.858065 53.128372 49.896429 -410.52304 0 12300 -410.52306 -410.52306 -1.1350579 -1.8650718 -0.90570693 -0.63439513 -410.52306 0 12400 -410.52306 -410.52306 0.99707721 0.32111061 1.0494972 1.6206238 -410.52306 0 12500 -410.52306 -410.52306 0.21962122 0.23823732 0.71651156 -0.29588521 -410.52306 0 12600 -410.52306 -410.52306 0.3196079 0.38649365 0.14352378 0.42880627 -410.52306 0 12700 -410.52306 -410.52306 0.0069298839 0.0035589009 0.0086511827 0.0085795679 -410.52306 0 12800 -410.52306 -410.52306 9.786452e-06 -2.8523814e-05 3.4951649e-05 2.2931522e-05 -410.52306 0 12900 -410.52306 -410.52306 4.4817199e-07 3.4926672e-06 -7.0147983e-06 4.8666471e-06 -410.52306 0 12992 -410.52306 -410.52306 9.8443022e-09 7.9479953e-09 -2.2372464e-09 2.3822158e-08 -410.52306 0 Loop time of 0.525634 on 1 procs for 709 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 = -410.523037872 -410.523057062 -410.523057062 Force two-norm initial, final = 0.0830924 2.98679e-11 Force max component initial, final = 0.0520401 2.03701e-11 Final line search alpha, max atom move = 1 2.03701e-11 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45653 | 0.45653 | 0.45653 | 0.0 | 86.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016268 | 0.016268 | 0.016268 | 0.0 | 3.10 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00062561 | 0.00062561 | 0.00062561 | 0.0 | 0.12 Other | | 0.05209 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12992 -410.51676 -410.51676 14.665756 -59.414811 52.078953 51.333124 -410.51676 0 13000 -410.51678 -410.51678 9.3240674 16.881213 1.2274459 9.8635435 -410.51678 0 13100 -410.51678 -410.51678 -0.26220352 -0.59515629 0.11075389 -0.30220816 -410.51678 0 13200 -410.51678 -410.51678 -0.10633224 -0.24766957 -0.089337522 0.018010365 -410.51678 0 13300 -410.51678 -410.51678 -0.049174708 -0.032520661 -0.062867079 -0.052136383 -410.51678 0 13400 -410.51678 -410.51678 -0.00030002106 -0.00031953887 -0.00022005276 -0.00036047153 -410.51678 0 13500 -410.51678 -410.51678 1.7890685e-06 1.8491154e-06 2.1074834e-06 1.4106066e-06 -410.51678 0 13600 -410.51678 -410.51678 1.9544392e-09 -3.8982186e-09 -3.3584831e-09 1.3120019e-08 -410.51678 0 13617 -410.51678 -410.51678 4.9086523e-08 2.5683757e-08 5.3683918e-08 6.7891892e-08 -410.51678 0 Loop time of 0.471432 on 1 procs for 625 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.516764432 -410.516784347 -410.516784347 Force two-norm initial, final = 0.0825722 7.76358e-11 Force max component initial, final = 0.0508065 5.80544e-11 Final line search alpha, max atom move = 1 5.80544e-11 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40908 | 0.40908 | 0.40908 | 0.0 | 86.77 Neigh | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.15 Comm | 0.014628 | 0.014628 | 0.014628 | 0.0 | 3.10 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.03 Modify | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.12 Other | | 0.0463 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 13617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13617 -410.51036 -410.51036 15.287879 -57.720054 50.978056 52.605633 -410.51036 0 13700 -410.51038 -410.51038 -0.43227951 -0.87147028 -0.21149133 -0.21387693 -410.51038 0 13800 -410.51038 -410.51038 -0.47193123 -0.62517305 -0.78093944 -0.0096812029 -410.51038 0 13900 -410.51038 -410.51038 -0.54297837 -0.75181872 -0.74455088 -0.1325655 -410.51038 0 14000 -410.51038 -410.51038 0.0058874982 0.028715033 0.012414217 -0.023466755 -410.51038 0 14100 -410.51038 -410.51038 3.1764267e-05 1.8864093e-05 1.1008949e-05 6.5419758e-05 -410.51038 0 14200 -410.51038 -410.51038 2.7450257e-06 -3.5676009e-06 2.3665187e-06 9.4361592e-06 -410.51038 0 14255 -410.51038 -410.51038 -4.4673716e-08 -3.1875814e-08 -8.3358743e-08 -1.878659e-08 -410.51038 0 Loop time of 0.487816 on 1 procs for 638 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.510363813 -410.510384328 -410.510384328 Force two-norm initial, final = 0.0818508 1.04272e-10 Force max component initial, final = 0.0493578 7.12805e-11 Final line search alpha, max atom move = 1 7.12805e-11 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42074 | 0.42074 | 0.42074 | 0.0 | 86.25 Neigh | 0.0031478 | 0.0031478 | 0.0031478 | 0.0 | 0.65 Comm | 0.015203 | 0.015203 | 0.015203 | 0.0 | 3.12 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 0.12 Other | | 0.04802 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14255 -410.50386 -410.50386 15.939878 -55.740387 49.832832 53.727188 -410.50386 0 14300 -410.50388 -410.50388 -0.20694879 0.64709404 -0.48885616 -0.77908426 -410.50388 0 14400 -410.50388 -410.50388 0.079485479 0.16073587 0.054430991 0.023289577 -410.50388 0 14500 -410.50388 -410.50388 0.0010945491 0.0003369343 0.0016599573 0.0012867556 -410.50388 0 14600 -410.50388 -410.50388 1.0413151e-06 3.196323e-06 -2.4429824e-06 2.3706047e-06 -410.50388 0 14700 -410.50388 -410.50388 -8.8061198e-09 -2.735531e-08 2.9745834e-09 -2.0376324e-09 -410.50388 0 14725 -410.50388 -410.50388 -4.084315e-09 -1.3913368e-08 2.1893619e-09 -5.2893924e-10 -410.50388 0 Loop time of 0.363731 on 1 procs for 470 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.503862842 -410.503883833 -410.503883833 Force two-norm initial, final = 0.0809235 1.29772e-11 Force max component initial, final = 0.0476654 1.18985e-11 Final line search alpha, max atom move = 1 1.18985e-11 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31381 | 0.31381 | 0.31381 | 0.0 | 86.28 Neigh | 0.0017512 | 0.0017512 | 0.0017512 | 0.0 | 0.48 Comm | 0.011622 | 0.011622 | 0.011622 | 0.0 | 3.20 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.02 Modify | 0.00044155 | 0.00044155 | 0.00044155 | 0.0 | 0.12 Other | | 0.03601 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14725 -410.49729 -410.49729 16.636867 -53.442891 48.648364 54.705128 -410.49729 0 14800 -410.49731 -410.49731 0.043021951 0.013713872 0.13584904 -0.020497056 -410.49731 0 14900 -410.49731 -410.49731 -0.00060634838 0.0029503048 -0.00094319906 -0.0038261509 -410.49731 0 15000 -410.49731 -410.49731 -1.4305769e-05 1.1825269e-05 -2.0354903e-05 -3.4387675e-05 -410.49731 0 15076 -410.49731 -410.49731 -3.4371637e-06 7.2675865e-07 -6.7678251e-06 -4.2704245e-06 -410.49731 0 Loop time of 0.282179 on 1 procs for 351 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 = -410.497287413 -410.497308759 -410.497308759 Force two-norm initial, final = 0.0797853 7.35503e-09 Force max component initial, final = 0.0467807 5.78736e-09 Final line search alpha, max atom move = 1 5.78736e-09 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24344 | 0.24344 | 0.24344 | 0.0 | 86.27 Neigh | 0.0010698 | 0.0010698 | 0.0010698 | 0.0 | 0.38 Comm | 0.0090497 | 0.0090497 | 0.0090497 | 0.0 | 3.21 Output | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.02 Modify | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.11 Other | | 0.02824 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 15076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15076 -410.49066 -410.49066 17.372881 -50.845892 47.427109 55.537426 -410.49066 0 15100 -410.49068 -410.49068 0.018268872 -0.86079244 0.89544919 0.020149864 -410.49068 0 15200 -410.49068 -410.49068 -0.06298168 0.037450393 -0.02299494 -0.20340049 -410.49068 0 15300 -410.49068 -410.49068 0.036937623 0.031984383 0.062516446 0.016312041 -410.49068 0 15400 -410.49068 -410.49068 0.0013059291 0.014718235 0.0011907788 -0.011991227 -410.49068 0 15500 -410.49068 -410.49068 -0.00010164125 -8.8700192e-05 -0.00016820432 -4.8019247e-05 -410.49068 0 15600 -410.49068 -410.49068 8.893445e-09 -1.099535e-08 -3.5366865e-09 4.1212371e-08 -410.49068 0 15700 -410.49068 -410.49068 1.1819775e-09 -2.7844766e-09 9.1893285e-09 -2.8589194e-09 -410.49068 0 15707 -410.49068 -410.49068 -1.0043997e-08 -3.8208481e-08 3.9208244e-09 4.1556669e-09 -410.49068 0 Loop time of 0.464597 on 1 procs for 631 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.490662421 -410.490684003 -410.490684003 Force two-norm initial, final = 0.0784534 3.31728e-11 Force max component initial, final = 0.047493 3.26759e-11 Final line search alpha, max atom move = 1 3.26759e-11 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4014 | 0.4014 | 0.4014 | 0.0 | 86.40 Neigh | 0.0023801 | 0.0023801 | 0.0023801 | 0.0 | 0.51 Comm | 0.015015 | 0.015015 | 0.015015 | 0.0 | 3.23 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.03 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.12 Other | | 0.04514 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15707 -410.48401 -410.48401 18.147324 -47.96459 46.172454 56.234106 -410.48401 0 15800 -410.48403 -410.48403 -0.51334645 0.11485044 -0.5794661 -1.0754237 -410.48403 0 15900 -410.48403 -410.48403 -0.60704763 -0.31671555 -0.57845672 -0.92597062 -410.48403 0 16000 -410.48403 -410.48403 -0.1782819 -0.41251166 -0.3654207 0.24308666 -410.48403 0 16100 -410.48403 -410.48403 1.9113128e-05 -0.006534777 0.0092363979 -0.0026442815 -410.48403 0 16200 -410.48403 -410.48403 -6.0118778e-05 0.00010001842 -0.0001925272 -8.7847553e-05 -410.48403 0 16300 -410.48403 -410.48403 2.3732992e-07 1.8060485e-07 2.6245672e-07 2.689282e-07 -410.48403 0 16400 -410.48403 -410.48403 1.5945371e-08 3.0269681e-08 2.9598719e-09 1.4606559e-08 -410.48403 0 16410 -410.48403 -410.48403 5.8159035e-09 3.7752148e-09 2.9958331e-09 1.0676663e-08 -410.48403 0 Loop time of 0.540021 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 = -410.484011744 -410.484033445 -410.484033445 Force two-norm initial, final = 0.0769517 1.10197e-11 Force max component initial, final = 0.0480894 9.13017e-12 Final line search alpha, max atom move = 1 9.13017e-12 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46659 | 0.46659 | 0.46659 | 0.0 | 86.40 Neigh | 0.0028374 | 0.0028374 | 0.0028374 | 0.0 | 0.53 Comm | 0.016677 | 0.016677 | 0.016677 | 0.0 | 3.09 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.12 Other | | 0.05313 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16410 -410.47736 -410.47736 18.963042 -44.812278 44.888338 56.813066 -410.47736 0 16500 -410.47738 -410.47738 0.99648425 0.70485633 0.49374208 1.7908543 -410.47738 0 16600 -410.47738 -410.47738 0.10722553 0.20346785 -0.070046753 0.18825549 -410.47738 0 16700 -410.47738 -410.47738 0.14838711 0.264629 0.17571607 0.0048162524 -410.47738 0 16800 -410.47738 -410.47738 -0.0019617804 -0.0063091222 -0.0066238931 0.0070476742 -410.47738 0 16900 -410.47738 -410.47738 -2.1717714e-06 -2.6235978e-06 -2.0763324e-06 -1.8153839e-06 -410.47738 0 17000 -410.47738 -410.47738 1.1640822e-07 1.6427168e-07 6.5653331e-08 1.1929966e-07 -410.47738 0 17037 -410.47738 -410.47738 5.6175076e-09 2.6610073e-08 4.3583874e-09 -1.4115938e-08 -410.47738 0 Loop time of 0.48285 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 = -410.477358201 -410.477379914 -410.477379914 Force two-norm initial, final = 0.0753104 2.70185e-11 Force max component initial, final = 0.0485852 2.27575e-11 Final line search alpha, max atom move = 1 2.27575e-11 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41774 | 0.41774 | 0.41774 | 0.0 | 86.52 Neigh | 0.0021751 | 0.0021751 | 0.0021751 | 0.0 | 0.45 Comm | 0.014986 | 0.014986 | 0.014986 | 0.0 | 3.10 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.02 Modify | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.12 Other | | 0.04724 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17037 -410.47072 -410.47072 19.810294 -41.416781 43.576878 57.270785 -410.47072 0 17100 -410.47075 -410.47075 -1.3889968 -0.90587054 -2.0091817 -1.2519381 -410.47075 0 17200 -410.47075 -410.47075 -0.028768885 -0.043379584 -0.036525619 -0.0064014523 -410.47075 0 17300 -410.47075 -410.47075 -0.068279137 -0.095275477 -0.060680697 -0.048881238 -410.47075 0 17400 -410.47075 -410.47075 0.013438993 0.019237295 0.010984659 0.010095024 -410.47075 0 17500 -410.47075 -410.47075 -1.4051104e-06 4.5431337e-06 -7.3302512e-06 -1.4282137e-06 -410.47075 0 17586 -410.47075 -410.47075 9.620342e-08 8.3528537e-08 1.3727438e-07 6.7807346e-08 -410.47075 0 Loop time of 0.393648 on 1 procs for 549 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.470723555 -410.470745177 -410.470745177 Force two-norm initial, final = 0.0735555 1.50297e-10 Force max component initial, final = 0.0489773 1.17394e-10 Final line search alpha, max atom move = 1 1.17394e-10 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34071 | 0.34071 | 0.34071 | 0.0 | 86.55 Neigh | 0.0023363 | 0.0023363 | 0.0023363 | 0.0 | 0.59 Comm | 0.012708 | 0.012708 | 0.012708 | 0.0 | 3.23 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.13 Other | | 0.03728 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3618 ave 3618 max 3618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17586 -410.46413 -410.46413 20.676358 -37.810359 42.239256 57.600177 -410.46413 0 17600 -410.46415 -410.46415 -14.158026 -28.957073 -1.7641386 -11.752866 -410.46415 0 17700 -410.46415 -410.46415 -0.022624989 -0.015438252 -0.0087804634 -0.043656251 -410.46415 0 17800 -410.46415 -410.46415 -0.01609353 -0.006902684 -0.021838235 -0.019539671 -410.46415 0 17900 -410.46415 -410.46415 -0.00064564684 -0.00016558517 -0.0010164012 -0.00075495411 -410.46415 0 18000 -410.46415 -410.46415 8.7492816e-09 3.7561335e-07 3.1171969e-07 -6.6108519e-07 -410.46415 0 18082 -410.46415 -410.46415 1.8583984e-08 2.3738739e-08 -7.9601264e-10 3.2809225e-08 -410.46415 0 Loop time of 0.388755 on 1 procs for 496 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 = -410.464128525 -410.464149955 -410.464149955 Force two-norm initial, final = 0.0717122 3.51729e-11 Force max component initial, final = 0.0492597 2.80581e-11 Final line search alpha, max atom move = 1 2.80581e-11 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33429 | 0.33429 | 0.33429 | 0.0 | 85.99 Neigh | 0.0034864 | 0.0034864 | 0.0034864 | 0.0 | 0.90 Comm | 0.012564 | 0.012564 | 0.012564 | 0.0 | 3.23 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.12 Other | | 0.03788 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3618 ave 3618 max 3618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18082 -410.45759 -410.45759 21.547226 -34.028599 40.876401 57.793875 -410.45759 0 18100 -410.45761 -410.45761 4.8412518 14.118631 -9.1160657 9.5211895 -410.45761 0 18200 -410.45761 -410.45761 0.17564578 0.47501049 -0.59341912 0.64534597 -410.45761 0 18300 -410.45761 -410.45761 0.0096038477 0.0069897692 0.0079985939 0.01382318 -410.45761 0 18400 -410.45761 -410.45761 0.0010332336 0.001126201 0.0012522829 0.00072121676 -410.45761 0 18500 -410.45761 -410.45761 -2.1920718e-08 -3.8645214e-07 4.1749098e-07 -9.6800996e-08 -410.45761 0 18544 -410.45761 -410.45761 2.685861e-08 2.8554315e-08 1.6905057e-08 3.5116458e-08 -410.45761 0 Loop time of 0.366357 on 1 procs for 462 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 = -410.457592817 -410.457613957 -410.457613957 Force two-norm initial, final = 0.0698064 4.19118e-11 Force max component initial, final = 0.0494261 3.00317e-11 Final line search alpha, max atom move = 1 3.00317e-11 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31488 | 0.31488 | 0.31488 | 0.0 | 85.95 Neigh | 0.0029094 | 0.0029094 | 0.0029094 | 0.0 | 0.79 Comm | 0.011605 | 0.011605 | 0.011605 | 0.0 | 3.17 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.13 Other | | 0.03641 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18544 -410.45114 -410.45114 22.408676 -30.109318 39.489551 57.845796 -410.45114 0 18600 -410.45116 -410.45116 -5.1805116 -5.8747042 -5.8430964 -3.8237343 -410.45116 0 18699 -410.45116 -410.45116 0.0022535109 -0.002833887 0.011403085 -0.0018086653 -410.45116 0 Loop time of 0.132321 on 1 procs for 155 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.451135161 -410.451155916 -410.451155916 Force two-norm initial, final = 0.067864 1.45982e-05 Force max component initial, final = 0.0494713 9.75223e-06 Final line search alpha, max atom move = 1 9.75223e-06 Iterations, force evaluations = 155 310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11152 | 0.11152 | 0.11152 | 0.0 | 84.28 Neigh | 0.0032427 | 0.0032427 | 0.0032427 | 0.0 | 2.45 Comm | 0.0042295 | 0.0042295 | 0.0042295 | 0.0 | 3.20 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.02 Modify | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.11 Other | | 0.01316 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18699 -410.44477 -410.44477 23.246791 -26.096846 38.090612 57.746608 -410.44477 0 18700 -410.44477 -410.44477 -25.954807 -42.239965 -17.028722 -18.595733 -410.44477 0 18800 -410.44479 -410.44479 -0.014655612 0.17493809 -0.15935114 -0.05955379 -410.44479 0 18900 -410.44479 -410.44479 0.0025277226 0.0030859025 0.0017749367 0.0027223286 -410.44479 0 19000 -410.44479 -410.44479 7.218137e-05 0.00012740478 -4.5300347e-05 0.00013443968 -410.44479 0 19100 -410.44479 -410.44479 2.5216687e-05 3.4214472e-05 1.4553693e-05 2.6881896e-05 -410.44479 0 19128 -410.44479 -410.44479 5.0017339e-08 5.2309942e-08 5.1802176e-08 4.5939898e-08 -410.44479 0 Loop time of 0.326538 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 = -410.444773357 -410.444793647 -410.444793647 Force two-norm initial, final = 0.0659133 9.02035e-11 Force max component initial, final = 0.0493873 4.47395e-11 Final line search alpha, max atom move = 1 4.47395e-11 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28001 | 0.28001 | 0.28001 | 0.0 | 85.75 Neigh | 0.0044873 | 0.0044873 | 0.0044873 | 0.0 | 1.37 Comm | 0.010238 | 0.010238 | 0.010238 | 0.0 | 3.14 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.03 Modify | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.12 Other | | 0.0313 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 19128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19128 -410.43852 -410.43852 24.039647 -22.024866 36.645631 57.498177 -410.43852 0 19200 -410.43854 -410.43854 0.59722383 0.71274009 0.42769514 0.65123625 -410.43854 0 19300 -410.43854 -410.43854 0.003122221 -0.014806998 -0.0098020448 0.033975705 -410.43854 0 19400 -410.43854 -410.43854 0.0038631856 0.0068311688 0.0023122835 0.0024461045 -410.43854 0 19500 -410.43854 -410.43854 -1.5130293e-05 -1.5280002e-05 -1.5001416e-05 -1.5109462e-05 -410.43854 0 19600 -410.43854 -410.43854 -1.3560192e-09 -9.8051463e-10 1.6783614e-09 -4.7659042e-09 -410.43854 0 19611 -410.43854 -410.43854 3.1714105e-09 8.4802151e-09 4.3410424e-09 -3.307026e-09 -410.43854 0 Loop time of 0.372839 on 1 procs for 483 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.43852438 -410.438544095 -410.438544095 Force two-norm initial, final = 0.063963 1.01805e-11 Force max component initial, final = 0.0491757 7.25304e-12 Final line search alpha, max atom move = 1 7.25304e-12 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32077 | 0.32077 | 0.32077 | 0.0 | 86.04 Neigh | 0.0035999 | 0.0035999 | 0.0035999 | 0.0 | 0.97 Comm | 0.011657 | 0.011657 | 0.011657 | 0.0 | 3.13 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.12 Other | | 0.03628 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 19611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19611 -410.4324 -410.4324 24.788486 -17.936026 35.191124 57.11036 -410.4324 0 19700 -410.43242 -410.43242 0.31872154 0.31683943 0.46483705 0.17448814 -410.43242 0 19800 -410.43242 -410.43242 -0.044202142 -0.03991368 -0.016259627 -0.076433118 -410.43242 0 19900 -410.43242 -410.43242 0.0049485982 0.0053741087 0.0059190399 0.003552646 -410.43242 0 20000 -410.43242 -410.43242 1.4308542e-06 1.4323335e-06 1.4542128e-06 1.4060164e-06 -410.43242 0 20100 -410.43242 -410.43242 -6.6215794e-09 -2.9410266e-09 -8.2004206e-09 -8.7232909e-09 -410.43242 0 20121 -410.43242 -410.43242 3.8661752e-09 6.1561324e-09 -5.9918861e-10 6.0415819e-09 -410.43242 0 Loop time of 0.381725 on 1 procs for 510 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 = -410.432404317 -410.432423392 -410.432423392 Force two-norm initial, final = 0.0620581 7.77162e-12 Force max component initial, final = 0.0488449 5.26536e-12 Final line search alpha, max atom move = 1 5.26536e-12 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32713 | 0.32713 | 0.32713 | 0.0 | 85.70 Neigh | 0.0057211 | 0.0057211 | 0.0057211 | 0.0 | 1.50 Comm | 0.011883 | 0.011883 | 0.011883 | 0.0 | 3.11 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.03 Modify | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.11 Other | | 0.03646 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 20121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20121 -410.42643 -410.42643 25.474545 -13.874966 33.715409 56.583192 -410.42643 0 20200 -410.42645 -410.42645 -1.87123 -1.4018319 -1.7904585 -2.4213995 -410.42645 0 20300 -410.42645 -410.42645 0.12281128 -0.36506589 0.49045596 0.24304378 -410.42645 0 20400 -410.42645 -410.42645 0.52658375 0.50027088 0.62992502 0.44955536 -410.42645 0 20500 -410.42645 -410.42645 0.093394414 0.1282664 0.19384762 -0.041930777 -410.42645 0 20600 -410.42645 -410.42645 8.3426431e-06 4.5307601e-05 -1.5867857e-05 -4.4118146e-06 -410.42645 0 20687 -410.42645 -410.42645 2.4248136e-08 8.1609703e-07 -5.5137131e-07 -1.9198131e-07 -410.42645 0 Loop time of 0.415646 on 1 procs for 566 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.426428531 -410.426446893 -410.426446893 Force two-norm initial, final = 0.0602112 8.71548e-10 Force max component initial, final = 0.0483949 6.98022e-10 Final line search alpha, max atom move = 1 6.98022e-10 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35875 | 0.35875 | 0.35875 | 0.0 | 86.31 Neigh | 0.0033398 | 0.0033398 | 0.0033398 | 0.0 | 0.80 Comm | 0.012769 | 0.012769 | 0.012769 | 0.0 | 3.07 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.11 Other | | 0.04023 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20687 -410.42061 -410.42061 26.075519 -9.8968152 32.217221 55.90615 -410.42061 0 20700 -410.42063 -410.42063 9.4463784 6.3804849 21.691257 0.26739367 -410.42063 0 20800 -410.42063 -410.42063 1.7836755 1.2920548 3.5686934 0.49027819 -410.42063 0 20900 -410.42063 -410.42063 0.5098194 0.62573777 -0.15700439 1.0607248 -410.42063 0 21000 -410.42063 -410.42063 0.27975855 0.091071374 0.52861963 0.21958465 -410.42063 0 21100 -410.42063 -410.42063 0.012167915 0.079345517 0.02148674 -0.064328511 -410.42063 0 21200 -410.42063 -410.42063 3.5701549e-06 -5.6022398e-05 3.8993021e-05 2.7739842e-05 -410.42063 0 21300 -410.42063 -410.42063 1.1362855e-09 -3.4384747e-08 -1.0431478e-08 4.8225081e-08 -410.42063 0 21367 -410.42063 -410.42063 -4.3274087e-09 5.9165633e-09 -1.9602271e-09 -1.6938562e-08 -410.42063 0 Loop time of 0.512878 on 1 procs for 680 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 = -410.420611682 -410.42062926 -410.42062926 Force two-norm initial, final = 0.0584272 1.65272e-11 Force max component initial, final = 0.0478168 1.44876e-11 Final line search alpha, max atom move = 1 1.44876e-11 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4437 | 0.4437 | 0.4437 | 0.0 | 86.51 Neigh | 0.0030611 | 0.0030611 | 0.0030611 | 0.0 | 0.60 Comm | 0.015576 | 0.015576 | 0.015576 | 0.0 | 3.04 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.12 Other | | 0.04981 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21367 -410.41497 -410.41497 26.5692 -6.0570965 30.695003 55.069694 -410.41497 0 21400 -410.41498 -410.41498 -2.1718023 -4.4217923 -0.66739487 -1.4262196 -410.41498 0 21500 -410.41498 -410.41498 -0.054738286 0.25714805 -0.28905342 -0.13230949 -410.41498 0 21600 -410.41498 -410.41498 0.00017118756 0.00060842079 -0.0005397607 0.0004449026 -410.41498 0 21700 -410.41498 -410.41498 1.0597171e-05 0.00010601897 0.00012466916 -0.00019889662 -410.41498 0 21705 -410.41498 -410.41498 -3.0850054e-07 -9.8534685e-05 8.168929e-05 1.5919894e-05 -410.41498 0 Loop time of 0.242372 on 1 procs for 338 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 = -410.41496782 -410.414984549 -410.414984549 Force two-norm initial, final = 0.0567025 1.64125e-07 Force max component initial, final = 0.0471023 8.42813e-08 Final line search alpha, max atom move = 1 8.42813e-08 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20903 | 0.20903 | 0.20903 | 0.0 | 86.24 Neigh | 0.0028763 | 0.0028763 | 0.0028763 | 0.0 | 1.19 Comm | 0.0074625 | 0.0074625 | 0.0074625 | 0.0 | 3.08 Output | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.03 Modify | 0.00030661 | 0.00030661 | 0.00030661 | 0.0 | 0.13 Other | | 0.02263 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21705 -410.40951 -410.40951 26.932623 -2.4126909 29.147272 54.063288 -410.40951 0 21800 -410.40953 -410.40953 -1.1420319 -1.4099751 -1.3937109 -0.62240957 -410.40953 0 21900 -410.40953 -410.40953 0.64580925 0.36977433 0.014171821 1.5534816 -410.40953 0 22000 -410.40953 -410.40953 0.018679104 0.045707911 -0.24002536 0.25035477 -410.40953 0 22100 -410.40953 -410.40953 0.045215418 0.023215912 0.056783286 0.055647055 -410.40953 0 22200 -410.40953 -410.40953 0.002299438 -0.0059808942 0.0061710126 0.0067081955 -410.40953 0 22300 -410.40953 -410.40953 0.0016190988 -0.0016977431 -0.0003072305 0.0068622699 -410.40953 0 22400 -410.40953 -410.40953 0.00033020137 0.00036131647 0.00016286379 0.00046642386 -410.40953 0 22500 -410.40953 -410.40953 -3.5301991e-09 -1.6941623e-09 -9.6346979e-09 7.3826291e-10 -410.40953 0 22537 -410.40953 -410.40953 5.2002449e-09 -4.6245726e-10 1.2693355e-08 3.3698367e-09 -410.40953 0 Loop time of 0.658586 on 1 procs for 832 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.409510473 -410.409526289 -410.409526289 Force two-norm initial, final = 0.055023 1.28621e-11 Force max component initial, final = 0.0462424 1.08573e-11 Final line search alpha, max atom move = 1 1.08573e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5698 | 0.5698 | 0.5698 | 0.0 | 86.52 Neigh | 0.003118 | 0.003118 | 0.003118 | 0.0 | 0.47 Comm | 0.020203 | 0.020203 | 0.020203 | 0.0 | 3.07 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00080419 | 0.00080419 | 0.00080419 | 0.0 | 0.12 Other | | 0.06451 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3613 ave 3613 max 3613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22537 -410.40425 -410.40425 27.143047 0.98108523 27.571754 52.876303 -410.40425 0 22600 -410.40427 -410.40427 0.51756976 1.1209984 0.27466252 0.15704837 -410.40427 0 22700 -410.40427 -410.40427 0.25390556 0.53191563 0.052805872 0.17699518 -410.40427 0 22800 -410.40427 -410.40427 0.06131955 0.076169053 0.030442722 0.077346875 -410.40427 0 22900 -410.40427 -410.40427 0.00027029139 0.010664434 0.0063073599 -0.016160919 -410.40427 0 23000 -410.40427 -410.40427 5.2806156e-07 -1.2847337e-07 6.6645415e-07 1.0462039e-06 -410.40427 0 23100 -410.40427 -410.40427 1.4699069e-07 1.6864508e-07 1.5643346e-07 1.1589353e-07 -410.40427 0 23134 -410.40427 -410.40427 8.3918153e-10 2.5527796e-09 -2.0353641e-09 2.0001291e-09 -410.40427 0 Loop time of 0.441684 on 1 procs for 597 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 = -410.404252718 -410.40426756 -410.40426756 Force two-norm initial, final = 0.0533641 8.18561e-12 Force max component initial, final = 0.0452281 2.18359e-12 Final line search alpha, max atom move = 1 2.18359e-12 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38237 | 0.38237 | 0.38237 | 0.0 | 86.57 Neigh | 0.0028701 | 0.0028701 | 0.0028701 | 0.0 | 0.65 Comm | 0.013568 | 0.013568 | 0.013568 | 0.0 | 3.07 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.03 Modify | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.12 Other | | 0.04224 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23134 -410.39921 -410.39921 27.179305 4.0719206 25.966543 51.499451 -410.39921 0 23200 -410.39922 -410.39922 0.21529359 0.81617132 0.74110268 -0.91139324 -410.39922 0 23300 -410.39922 -410.39922 -0.68664974 -0.8479242 -0.40721001 -0.80481501 -410.39922 0 23400 -410.39922 -410.39922 -0.38673479 -0.45794937 -0.030256243 -0.67199877 -410.39922 0 23500 -410.39922 -410.39922 0.037113433 -0.30516656 -0.24453419 0.66104104 -410.39922 0 23600 -410.39922 -410.39922 1.0529747e-05 7.0715961e-05 3.5609336e-05 -7.4736057e-05 -410.39922 0 23700 -410.39922 -410.39922 -6.3611303e-07 -3.1509461e-07 -9.3626183e-07 -6.5698266e-07 -410.39922 0 23800 -410.39922 -410.39922 8.3607583e-09 4.7151282e-08 -6.5806973e-08 4.3737966e-08 -410.39922 0 23848 -410.39922 -410.39922 3.2286668e-10 -1.7565631e-10 -5.5895436e-09 6.7338e-09 -410.39922 0 Loop time of 0.539127 on 1 procs for 714 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.399207241 -410.399221053 -410.399221053 Force two-norm initial, final = 0.0516937 8.39604e-12 Force max component initial, final = 0.0440513 5.75991e-12 Final line search alpha, max atom move = 1 5.75991e-12 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46491 | 0.46491 | 0.46491 | 0.0 | 86.23 Neigh | 0.0047412 | 0.0047412 | 0.0047412 | 0.0 | 0.88 Comm | 0.016609 | 0.016609 | 0.016609 | 0.0 | 3.08 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00071621 | 0.00071621 | 0.00071621 | 0.0 | 0.13 Other | | 0.05202 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 23848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23848 -410.39439 -410.39439 27.021208 6.8103575 24.329872 49.923394 -410.39439 0 23900 -410.3944 -410.3944 1.3804594 -1.9293824 3.534562 2.5361986 -410.3944 0 24000 -410.3944 -410.3944 0.41683538 0.11499709 -0.029036224 1.1645453 -410.3944 0 24100 -410.3944 -410.3944 0.079497596 0.14796712 0.019756307 0.070769357 -410.3944 0 24183 -410.3944 -410.3944 -0.053308976 -0.0942044 0.013611914 -0.079334442 -410.3944 0 Loop time of 0.268896 on 1 procs for 335 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.394386378 -410.39439911 -410.39439911 Force two-norm initial, final = 0.0499724 0.000124554 Force max component initial, final = 0.042704 8.05832e-05 Final line search alpha, max atom move = 1 8.05832e-05 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23075 | 0.23075 | 0.23075 | 0.0 | 85.81 Neigh | 0.0032351 | 0.0032351 | 0.0032351 | 0.0 | 1.20 Comm | 0.0083387 | 0.0083387 | 0.0083387 | 0.0 | 3.10 Output | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.02 Modify | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.12 Other | | 0.0262 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24183 -410.3898 -410.3898 26.607248 9.0722531 22.673182 48.076308 -410.3898 0 24200 -410.38981 -410.38981 -0.76271376 -1.4973028 -2.1664339 1.3755955 -410.38981 0 24300 -410.38981 -410.38981 -0.021500657 0.80954745 -0.81352166 -0.060527753 -410.38981 0 24400 -410.38981 -410.38981 0.072321355 0.20815123 0.1120702 -0.10325737 -410.38981 0 24500 -410.38981 -410.38981 0.0071568007 0.005362707 0.0080119111 0.0080957841 -410.38981 0 24600 -410.38981 -410.38981 5.0830448e-06 4.1850278e-05 -7.2609226e-05 4.6008082e-05 -410.38981 0 24700 -410.38981 -410.38981 -3.4109408e-07 -3.6099583e-07 -3.8740479e-07 -2.7488162e-07 -410.38981 0 24754 -410.38981 -410.38981 -2.9316632e-08 -2.7521365e-08 -8.3814203e-09 -5.204711e-08 -410.38981 0 Loop time of 0.413331 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 = -410.389802168 -410.389813766 -410.389813766 Force two-norm initial, final = 0.048104 1.15938e-10 Force max component initial, final = 0.0411249 4.45216e-11 Final line search alpha, max atom move = 1 4.45216e-11 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35824 | 0.35824 | 0.35824 | 0.0 | 86.67 Neigh | 0.0028131 | 0.0028131 | 0.0028131 | 0.0 | 0.68 Comm | 0.012579 | 0.012579 | 0.012579 | 0.0 | 3.04 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.12 Other | | 0.03912 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 24754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24754 -410.38547 -410.38547 26.09319 11.116855 20.954819 46.207897 -410.38547 0 24800 -410.38548 -410.38548 -1.9111778 -2.6964777 -1.1013035 -1.9357523 -410.38548 0 24900 -410.38548 -410.38548 -0.0030247895 -0.060477292 0.033690802 0.017712122 -410.38548 0 25000 -410.38548 -410.38548 4.3571669e-05 3.0424517e-05 4.3838188e-05 5.6452303e-05 -410.38548 0 25049 -410.38548 -410.38548 -2.0335544e-07 4.4507193e-05 1.6411178e-06 -4.6758377e-05 -410.38548 0 Loop time of 0.212907 on 1 procs for 295 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.385466307 -410.385476785 -410.385476785 Force two-norm initial, final = 0.0462614 5.83775e-08 Force max component initial, final = 0.0395274 3.99984e-08 Final line search alpha, max atom move = 1 3.99984e-08 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18469 | 0.18469 | 0.18469 | 0.0 | 86.75 Neigh | 0.0014009 | 0.0014009 | 0.0014009 | 0.0 | 0.66 Comm | 0.0064735 | 0.0064735 | 0.0064735 | 0.0 | 3.04 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.03 Modify | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.12 Other | | 0.02001 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25049 -410.38139 -410.38139 25.310689 12.639574 19.21407 44.078424 -410.38139 0 25100 -410.3814 -410.3814 0.38641553 0.41991791 0.36311551 0.37621317 -410.3814 0 25200 -410.3814 -410.3814 0.43174549 0.72221005 -0.16154472 0.73457115 -410.3814 0 25300 -410.3814 -410.3814 0.017214877 0.013791869 0.024274799 0.013577963 -410.3814 0 25400 -410.3814 -410.3814 0.015345245 0.018153288 0.01466973 0.013212717 -410.3814 0 25500 -410.3814 -410.3814 2.1862249e-08 -2.3983304e-06 2.2524564e-06 2.1146072e-07 -410.3814 0 25600 -410.3814 -410.3814 5.2775225e-09 7.7798109e-09 3.8928296e-09 4.159927e-09 -410.3814 0 25605 -410.3814 -410.3814 -1.7485556e-09 6.2030611e-09 -4.2806152e-09 -7.1681126e-09 -410.3814 0 Loop time of 0.430491 on 1 procs for 556 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 = -410.381390327 -410.381399651 -410.381399651 Force two-norm initial, final = 0.0442086 1.67277e-11 Force max component initial, final = 0.0377066 6.13192e-12 Final line search alpha, max atom move = 1 6.13192e-12 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37245 | 0.37245 | 0.37245 | 0.0 | 86.52 Neigh | 0.0021539 | 0.0021539 | 0.0021539 | 0.0 | 0.50 Comm | 0.012959 | 0.012959 | 0.012959 | 0.0 | 3.01 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.03 Modify | 0.00047731 | 0.00047731 | 0.00047731 | 0.0 | 0.11 Other | | 0.04232 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25605 -410.37759 -410.37759 24.306833 13.719008 17.437346 41.764147 -410.37759 0 25700 -410.37759 -410.37759 0.028609463 0.22327888 -0.084174366 -0.053276123 -410.37759 0 25800 -410.37759 -410.37759 0.0072609134 -0.0060561391 0.01531449 0.01252439 -410.37759 0 25900 -410.37759 -410.37759 0.00014518273 0.00014853746 0.0001671256 0.00011988513 -410.37759 0 26000 -410.37759 -410.37759 -8.7204904e-06 2.1493056e-05 -4.9815466e-05 2.160939e-06 -410.37759 0 26048 -410.37759 -410.37759 -2.759778e-08 -3.0340648e-08 -2.4424155e-08 -2.8028537e-08 -410.37759 0 Loop time of 0.344873 on 1 procs for 443 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.377585314 -410.377593484 -410.377593484 Force two-norm initial, final = 0.0419779 4.3628e-11 Force max component initial, final = 0.0357275 2.59555e-11 Final line search alpha, max atom move = 1 2.59555e-11 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29727 | 0.29727 | 0.29727 | 0.0 | 86.20 Neigh | 0.002491 | 0.002491 | 0.002491 | 0.0 | 0.72 Comm | 0.010362 | 0.010362 | 0.010362 | 0.0 | 3.00 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00043154 | 0.00043154 | 0.00043154 | 0.0 | 0.13 Other | | 0.03425 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26048 -410.37406 -410.37406 23.079748 14.349759 15.624752 39.264735 -410.37406 0 26100 -410.37407 -410.37407 -0.10242639 -0.56390907 -1.9091012 2.1657311 -410.37407 0 26200 -410.37407 -410.37407 -0.010185012 -0.14879537 0.16423381 -0.045993477 -410.37407 0 26300 -410.37407 -410.37407 -0.00020303402 -0.00074909547 0.00034086006 -0.00020086665 -410.37407 0 26400 -410.37407 -410.37407 -8.2550443e-05 2.2474591e-05 -0.00016189959 -0.00010822633 -410.37407 0 26496 -410.37407 -410.37407 1.3931117e-07 1.0980548e-07 1.5462182e-07 1.535062e-07 -410.37407 0 Loop time of 0.337944 on 1 procs for 448 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 = -410.374061893 -410.374068924 -410.374068924 Force two-norm initial, final = 0.0395419 2.31226e-10 Force max component initial, final = 0.03359 1.32278e-10 Final line search alpha, max atom move = 1 1.32278e-10 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29121 | 0.29121 | 0.29121 | 0.0 | 86.17 Neigh | 0.0028191 | 0.0028191 | 0.0028191 | 0.0 | 0.83 Comm | 0.010602 | 0.010602 | 0.010602 | 0.0 | 3.14 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.02 Modify | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.12 Other | | 0.03285 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 26496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26496 -410.37083 -410.37083 21.632226 14.537764 13.777326 36.581589 -410.37083 0 26500 -410.37083 -410.37083 -10.289962 -33.487638 -16.013321 18.631074 -410.37083 0 26600 -410.37084 -410.37084 -0.25105941 -0.34823707 -0.12698802 -0.27795313 -410.37084 0 26700 -410.37084 -410.37084 -0.0039025969 -0.0054413495 -0.0021709057 -0.0040955354 -410.37084 0 26800 -410.37084 -410.37084 -9.6406866e-06 4.5895947e-06 -8.9928793e-06 -2.4518775e-05 -410.37084 0 26856 -410.37084 -410.37084 -1.198677e-06 1.7483936e-05 1.581925e-05 -3.6899217e-05 -410.37084 0 Loop time of 0.274804 on 1 procs for 360 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 = -410.370830058 -410.37083598 -410.37083598 Force two-norm initial, final = 0.0368815 3.76717e-08 Force max component initial, final = 0.0312952 3.1567e-08 Final line search alpha, max atom move = 1 3.1567e-08 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23793 | 0.23793 | 0.23793 | 0.0 | 86.58 Neigh | 0.001421 | 0.001421 | 0.001421 | 0.0 | 0.52 Comm | 0.0084355 | 0.0084355 | 0.0084355 | 0.0 | 3.07 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.12 Other | | 0.02662 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26856 -410.3679 -410.3679 19.972818 14.300204 11.896703 33.721547 -410.3679 0 26900 -410.3679 -410.3679 -0.82624185 -0.78498128 -1.1580411 -0.53570318 -410.3679 0 27000 -410.3679 -410.3679 -0.65431526 -0.22674561 -1.2559992 -0.48020099 -410.3679 0 27100 -410.3679 -410.3679 -0.23143092 -0.031114944 -0.36539248 -0.29778535 -410.3679 0 27200 -410.3679 -410.3679 -0.15489752 -0.28820395 -0.00705562 -0.169433 -410.3679 0 27300 -410.3679 -410.3679 -0.00010173559 -0.00044936169 -0.0012141253 0.0013582802 -410.3679 0 27393 -410.3679 -410.3679 2.4316368e-05 -6.9910874e-05 0.00020040318 -5.7543202e-05 -410.3679 0 Loop time of 0.397913 on 1 procs for 537 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 = -410.367898999 -410.367903862 -410.367903862 Force two-norm initial, final = 0.0339901 1.91059e-07 Force max component initial, final = 0.0288489 1.71449e-07 Final line search alpha, max atom move = 1 1.71449e-07 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34593 | 0.34593 | 0.34593 | 0.0 | 86.93 Neigh | 0.0014088 | 0.0014088 | 0.0014088 | 0.0 | 0.35 Comm | 0.012104 | 0.012104 | 0.012104 | 0.0 | 3.04 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.03 Modify | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.12 Other | | 0.0379 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27393 -410.36528 -410.36528 18.125147 13.677692 9.9859687 30.711779 -410.36528 0 27400 -410.36528 -410.36528 -0.64044355 1.678413 -3.6100325 0.010288897 -410.36528 0 27500 -410.36528 -410.36528 -0.28981947 -0.21802648 -0.054382713 -0.59704922 -410.36528 0 27600 -410.36528 -410.36528 0.42840539 0.57664463 0.39456194 0.3140096 -410.36528 0 27700 -410.36528 -410.36528 -0.17129568 -0.091632103 -0.1288983 -0.29335662 -410.36528 0 27800 -410.36528 -410.36528 0.00036694626 -0.0025575572 -0.0029692581 0.0066276541 -410.36528 0 27900 -410.36528 -410.36528 1.4834448e-07 -1.2321953e-05 -5.0111391e-06 1.7778126e-05 -410.36528 0 28000 -410.36528 -410.36528 1.4548022e-07 1.2417228e-07 1.4772003e-07 1.6454835e-07 -410.36528 0 28006 -410.36528 -410.36528 4.3694913e-08 6.2391522e-08 8.3775748e-08 -1.5082532e-08 -410.36528 0 Loop time of 0.44438 on 1 procs for 613 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.365276947 -410.365280823 -410.365280823 Force two-norm initial, final = 0.0308894 9.20883e-11 Force max component initial, final = 0.0262744 7.16729e-11 Final line search alpha, max atom move = 1 7.16729e-11 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38749 | 0.38749 | 0.38749 | 0.0 | 87.20 Neigh | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.15 Comm | 0.013327 | 0.013327 | 0.013327 | 0.0 | 3.00 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.03 Modify | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.12 Other | | 0.0422 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28006 -410.36297 -410.36297 16.109992 12.712263 8.0470099 27.570703 -410.36297 0 28100 -410.36297 -410.36297 0.71829331 0.56319267 -0.20789146 1.7995787 -410.36297 0 28200 -410.36297 -410.36297 0.10183505 0.22798309 -0.033397435 0.11091949 -410.36297 0 28209 -410.36297 -410.36297 -0.063447473 0.042346937 -0.11254265 -0.12014671 -410.36297 0 Loop time of 0.155642 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 = -410.362971034 -410.36297401 -410.36297401 Force two-norm initial, final = 0.0276018 0.000188766 Force max component initial, final = 0.0235875 0.000102789 Final line search alpha, max atom move = 1 0.000102789 Iterations, force evaluations = 203 406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13417 | 0.13417 | 0.13417 | 0.0 | 86.20 Neigh | 0.0014579 | 0.0014579 | 0.0014579 | 0.0 | 0.94 Comm | 0.0047402 | 0.0047402 | 0.0047402 | 0.0 | 3.05 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.03 Modify | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.12 Other | | 0.01505 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28209 -410.36099 -410.36099 13.882542 11.488365 5.9725188 24.186743 -410.36099 0 28300 -410.36099 -410.36099 0.073568809 0.13095097 0.0018649173 0.087890536 -410.36099 0 28400 -410.36099 -410.36099 0.0018348825 0.001889729 0.0031766393 0.00043827923 -410.36099 0 28474 -410.36099 -410.36099 0.00023461106 0.00060811338 -0.00061140494 0.00070712473 -410.36099 0 Loop time of 0.199677 on 1 procs for 265 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.360987095 -410.3609893 -410.3609893 Force two-norm initial, final = 0.0240529 1.316e-06 Force max component initial, final = 0.0206927 6.04973e-07 Final line search alpha, max atom move = 1 6.04973e-07 Iterations, force evaluations = 265 530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17287 | 0.17287 | 0.17287 | 0.0 | 86.58 Neigh | 0.0011098 | 0.0011098 | 0.0011098 | 0.0 | 0.56 Comm | 0.0061002 | 0.0061002 | 0.0061002 | 0.0 | 3.06 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.02 Modify | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.12 Other | | 0.01931 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28474 -410.35933 -410.35933 11.655537 9.9296371 4.1028708 20.934102 -410.35933 0 28500 -410.35933 -410.35933 0.73060657 -0.26091988 0.95596813 1.4967715 -410.35933 0 28600 -410.35933 -410.35933 0.03988927 -0.020212048 0.011781115 0.12809874 -410.35933 0 28700 -410.35933 -410.35933 0.0043412123 0.015541611 -0.0079922615 0.0054742872 -410.35933 0 28800 -410.35933 -410.35933 0.00012441203 0.00031716453 -3.9503101e-06 6.002187e-05 -410.35933 0 28900 -410.35933 -410.35933 5.1753748e-09 8.7894542e-08 3.7965479e-08 -1.103339e-07 -410.35933 0 28973 -410.35933 -410.35933 1.1913648e-09 1.3484932e-08 5.8734124e-09 -1.578425e-08 -410.35933 0 Loop time of 0.379539 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 = -410.359329561 -410.359331088 -410.359331088 Force two-norm initial, final = 0.0205771 1.89937e-11 Force max component initial, final = 0.0179101 1.35042e-11 Final line search alpha, max atom move = 1 1.35042e-11 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32961 | 0.32961 | 0.32961 | 0.0 | 86.85 Neigh | 0.0010688 | 0.0010688 | 0.0010688 | 0.0 | 0.28 Comm | 0.011581 | 0.011581 | 0.011581 | 0.0 | 3.05 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.12 Other | | 0.03672 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28973 -410.358 -410.358 9.2607471 8.2143747 2.1075228 17.460344 -410.358 0 29000 -410.358 -410.358 -1.1955969 -2.0003282 -0.27262329 -1.3138393 -410.358 0 29100 -410.358 -410.358 -0.29590915 -0.33609651 -0.043972807 -0.50765812 -410.358 0 29200 -410.358 -410.358 -0.0004472405 -0.0010031534 -0.00044049672 0.0001019286 -410.358 0 29203 -410.358 -410.358 0.0013821776 0.0045818352 0.0016281595 -0.0020634619 -410.358 0 Loop time of 0.189922 on 1 procs for 230 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 = -410.358001186 -410.358002185 -410.358002185 Force two-norm initial, final = 0.0169349 4.53478e-06 Force max component initial, final = 0.0149383 3.92002e-06 Final line search alpha, max atom move = 1 3.92002e-06 Iterations, force evaluations = 230 460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16413 | 0.16413 | 0.16413 | 0.0 | 86.42 Neigh | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.37 Comm | 0.005836 | 0.005836 | 0.005836 | 0.0 | 3.07 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.04 Modify | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.12 Other | | 0.01894 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29203 -410.357 -410.357 6.7892101 6.3647033 0.10347873 13.899448 -410.357 0 29300 -410.357 -410.357 -0.10307398 -0.27028838 -0.021081653 -0.017851916 -410.357 0 29400 -410.357 -410.357 -0.061938304 -0.10901504 -0.027602054 -0.04919782 -410.357 0 29500 -410.357 -410.357 -0.00047721199 -0.00089077339 -0.0001168345 -0.00042402809 -410.357 0 29600 -410.357 -410.357 4.8341366e-05 4.8569895e-05 4.7959206e-05 4.8494996e-05 -410.357 0 29700 -410.357 -410.357 -2.793743e-09 6.6990189e-09 -2.3882312e-08 8.8020644e-09 -410.357 0 29702 -410.357 -410.357 -1.0321414e-08 -1.7839173e-09 -1.0977413e-08 -1.8202912e-08 -410.357 0 Loop time of 0.375147 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 = -410.357003081 -410.357003699 -410.357003699 Force two-norm initial, final = 0.0133253 1.89278e-11 Force max component initial, final = 0.0118918 1.55737e-11 Final line search alpha, max atom move = 1 1.55737e-11 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32565 | 0.32565 | 0.32565 | 0.0 | 86.81 Neigh | 0.0010791 | 0.0010791 | 0.0010791 | 0.0 | 0.29 Comm | 0.011286 | 0.011286 | 0.011286 | 0.0 | 3.01 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.15 Other | | 0.03647 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29702 -410.35633 -410.35633 4.2632456 4.4278341 -1.9079651 10.269868 -410.35633 0 29800 -410.35634 -410.35634 0.095655723 -0.080369269 0.14124337 0.22609307 -410.35634 0 29883 -410.35634 -410.35634 -6.7779775e-05 -4.1681947e-05 -7.965713e-05 -8.2000247e-05 -410.35634 0 Loop time of 0.132727 on 1 procs for 181 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 = -410.35633461 -410.356335004 -410.356335004 Force two-norm initial, final = 0.00994671 4.60205e-07 Force max component initial, final = 0.00878655 1.02387e-07 Final line search alpha, max atom move = 1 1.02387e-07 Iterations, force evaluations = 181 362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11529 | 0.11529 | 0.11529 | 0.0 | 86.86 Neigh | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.53 Comm | 0.0040467 | 0.0040467 | 0.0040467 | 0.0 | 3.05 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.01 Modify | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.12 Other | | 0.01251 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29883 -410.35599 -410.35599 1.7119089 2.4766093 -3.9169785 6.5760959 -410.35599 0 29900 -410.35599 -410.35599 0.95017964 1.3965871 0.55042826 0.90352357 -410.35599 0 30000 -410.35599 -410.35599 0.036431543 0.022775559 0.040263553 0.046255517 -410.35599 0 30100 -410.35599 -410.35599 0.025641402 0.032368738 0.020225588 0.024329879 -410.35599 0 30200 -410.35599 -410.35599 0.00020082554 -0.00014216431 0.00030648361 0.00043815731 -410.35599 0 30300 -410.35599 -410.35599 9.2167932e-09 -1.0790873e-07 2.1774902e-08 1.1378421e-07 -410.35599 0 30400 -410.35599 -410.35599 -1.0027924e-09 -2.7904178e-10 7.9697142e-10 -3.5263068e-09 -410.35599 0 30407 -410.35599 -410.35599 3.5599406e-08 3.4152408e-08 2.495617e-08 4.768964e-08 -410.35599 0 Loop time of 0.389507 on 1 procs for 524 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.355993414 -410.355993745 -410.355993745 Force two-norm initial, final = 0.00728628 5.46161e-11 Force max component initial, final = 0.0056263 4.08016e-11 Final line search alpha, max atom move = 1 4.08016e-11 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3395 | 0.3395 | 0.3395 | 0.0 | 87.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011751 | 0.011751 | 0.011751 | 0.0 | 3.02 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.03 Modify | 0.00046253 | 0.00046253 | 0.00046253 | 0.0 | 0.12 Other | | 0.03768 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30407 -410.35598 -410.35598 -0.83598665 0.57398038 -5.9194241 2.8374838 -410.35598 0 30500 -410.35598 -410.35598 -0.1313082 -0.0042878675 -0.16850303 -0.22113371 -410.35598 0 30600 -410.35598 -410.35598 0.0084024908 -0.049843098 0.017615158 0.057435412 -410.35598 0 30700 -410.35598 -410.35598 0.00054056676 0.0051031394 -0.00059382432 -0.0028876148 -410.35598 0 30800 -410.35598 -410.35598 -2.7069272e-08 -3.8240871e-05 4.0316352e-05 -2.1566893e-06 -410.35598 0 30900 -410.35598 -410.35598 9.1157718e-09 1.2879362e-08 1.3168647e-08 1.299306e-09 -410.35598 0 30949 -410.35598 -410.35598 1.5170262e-09 3.4403284e-09 1.2305309e-09 -1.197806e-10 -410.35598 0 Loop time of 0.417377 on 1 procs for 542 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 = -410.355975484 -410.355975914 -410.355975914 Force two-norm initial, final = 0.00642157 5.39174e-12 Force max component initial, final = 0.00506448 2.94344e-12 Final line search alpha, max atom move = 1 2.94344e-12 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36342 | 0.36342 | 0.36342 | 0.0 | 87.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012655 | 0.012655 | 0.012655 | 0.0 | 3.03 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.03 Modify | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.12 Other | | 0.04071 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30949 -410.35628 -410.35628 -3.3574751 -1.2230721 -7.911059 -0.93829429 -410.35628 0 31000 -410.35628 -410.35628 -0.014408904 -0.023141776 -0.032925738 0.012840803 -410.35628 0 31100 -410.35628 -410.35628 -0.0057672732 -0.00087763313 -0.0069418856 -0.0094823008 -410.35628 0 31200 -410.35628 -410.35628 -7.3494118e-06 -1.8599396e-05 9.7022567e-06 -1.3151096e-05 -410.35628 0 31300 -410.35628 -410.35628 -3.6511862e-08 -4.3405184e-08 -1.1420679e-08 -5.4709724e-08 -410.35628 0 31346 -410.35628 -410.35628 1.0477156e-07 7.8528227e-08 1.2517769e-07 1.1060876e-07 -410.35628 0 Loop time of 0.289745 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 = -410.356275292 -410.356275982 -410.356275982 Force two-norm initial, final = 0.00796277 1.58637e-10 Force max component initial, final = 0.00676845 1.07098e-10 Final line search alpha, max atom move = 1 1.07098e-10 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2524 | 0.2524 | 0.2524 | 0.0 | 87.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0088804 | 0.0088804 | 0.0088804 | 0.0 | 3.06 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.03 Modify | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.12 Other | | 0.02802 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31346 -410.35689 -410.35689 -5.8268427 -2.8555111 -9.8868979 -4.7381191 -410.35689 0 31400 -410.35689 -410.35689 0.040868971 -0.12984079 -0.044317353 0.29676506 -410.35689 0 31500 -410.35689 -410.35689 -0.014543611 -0.025821087 -0.015243078 -0.0025666673 -410.35689 0 31600 -410.35689 -410.35689 -4.7684966e-05 -5.1353162e-05 -0.00015259775 6.0896019e-05 -410.35689 0 31628 -410.35689 -410.35689 -4.2998732e-05 -1.6106101e-05 -5.0358294e-05 -6.2531801e-05 -410.35689 0 Loop time of 0.205169 on 1 procs for 282 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 = -410.356885964 -410.356887072 -410.356887072 Force two-norm initial, final = 0.0108971 9.33776e-08 Force max component initial, final = 0.0084589 5.34999e-08 Final line search alpha, max atom move = 1 5.34999e-08 Iterations, force evaluations = 282 564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17887 | 0.17887 | 0.17887 | 0.0 | 87.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0061631 | 0.0061631 | 0.0061631 | 0.0 | 3.00 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.03 Modify | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.11 Other | | 0.01985 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31628 -410.3578 -410.3578 -8.2202554 -4.2664142 -11.84279 -8.551562 -410.3578 0 31700 -410.3578 -410.3578 -0.053720024 0.00048550874 -0.10515138 -0.056494198 -410.3578 0 31800 -410.3578 -410.3578 -0.0060958574 -0.010046812 -0.0032183463 -0.0050224137 -410.3578 0 31825 -410.3578 -410.3578 0.005882359 0.0018554638 0.011944976 0.0038466372 -410.3578 0 Loop time of 0.137763 on 1 procs for 197 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.357799496 -410.357801171 -410.357801171 Force two-norm initial, final = 0.0143389 1.10071e-05 Force max component initial, final = 0.0101322 1.02196e-05 Final line search alpha, max atom move = 1 1.02196e-05 Iterations, force evaluations = 197 394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12072 | 0.12072 | 0.12072 | 0.0 | 87.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0040474 | 0.0040474 | 0.0040474 | 0.0 | 2.94 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.02 Modify | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.13 Other | | 0.01278 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31825 -410.35901 -410.35901 -10.513508 -5.4097349 -13.763425 -12.367364 -410.35901 0 31900 -410.35901 -410.35901 0.47636238 0.29994138 0.77539002 0.35375574 -410.35901 0 32000 -410.35901 -410.35901 0.092800501 0.12084703 -0.028048592 0.18560307 -410.35901 0 32100 -410.35901 -410.35901 0.018246045 0.012632371 0.035793225 0.0063125391 -410.35901 0 32200 -410.35901 -410.35901 0.00083516461 0.0023584413 0.0013018426 -0.0011547901 -410.35901 0 32300 -410.35901 -410.35901 9.7085791e-06 8.0420851e-06 1.0223593e-05 1.0860059e-05 -410.35901 0 32400 -410.35901 -410.35901 -2.7913781e-08 -4.2984316e-08 -6.2790985e-08 2.2033956e-08 -410.35901 0 32413 -410.35901 -410.35901 1.2577573e-09 -6.9895834e-10 4.6639775e-09 -1.9174719e-10 -410.35901 0 Loop time of 0.436318 on 1 procs for 588 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.359006994 -410.359009379 -410.359009379 Force two-norm initial, final = 0.0179327 5.01743e-12 Force max component initial, final = 0.0117754 3.99028e-12 Final line search alpha, max atom move = 1 3.99028e-12 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37824 | 0.37824 | 0.37824 | 0.0 | 86.69 Neigh | 0.0022061 | 0.0022061 | 0.0022061 | 0.0 | 0.51 Comm | 0.013337 | 0.013337 | 0.013337 | 0.0 | 3.06 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.12 Other | | 0.04192 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 32413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32413 -410.3605 -410.3605 -12.704422 -6.2450019 -15.682108 -16.186156 -410.3605 0 32500 -410.3605 -410.3605 0.1315732 -0.37317061 0.30676399 0.46112622 -410.3605 0 32600 -410.3605 -410.3605 0.041133252 0.11824857 -0.13600153 0.14115271 -410.3605 0 32700 -410.3605 -410.3605 0.25770544 0.20029156 0.39529322 0.17753155 -410.3605 0 32800 -410.3605 -410.3605 0.0032050241 0.0077360204 0.0017099306 0.00016912119 -410.3605 0 32900 -410.3605 -410.3605 3.2276266e-05 9.2856509e-05 -2.1067152e-05 2.5039441e-05 -410.3605 0 33000 -410.3605 -410.3605 -1.9102617e-07 -3.8248387e-07 4.1647164e-08 -2.3224181e-07 -410.3605 0 33100 -410.3605 -410.3605 4.8278057e-09 9.6189384e-09 -5.8809995e-09 1.0745478e-08 -410.3605 0 33128 -410.3605 -410.3605 3.8315438e-09 4.0482152e-09 6.7461656e-09 7.0025069e-10 -410.3605 0 Loop time of 0.541045 on 1 procs for 715 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 = -410.36049892 -410.360502146 -410.360502146 Force two-norm initial, final = 0.0215694 7.31233e-12 Force max component initial, final = 0.0138481 5.77164e-12 Final line search alpha, max atom move = 1 5.77164e-12 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4704 | 0.4704 | 0.4704 | 0.0 | 86.94 Neigh | 0.0021517 | 0.0021517 | 0.0021517 | 0.0 | 0.40 Comm | 0.01603 | 0.01603 | 0.01603 | 0.0 | 2.96 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 0.12 Other | | 0.05171 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33128 -410.36227 -410.36227 -14.76416 -6.7388996 -17.560696 -19.992884 -410.36227 0 33200 -410.36227 -410.36227 0.07571388 0.0917261 0.065261621 0.07015392 -410.36227 0 33300 -410.36227 -410.36227 0.0014352192 -0.0067864231 0.017577775 -0.0064856945 -410.36227 0 33400 -410.36227 -410.36227 2.9838882e-05 -0.00053084477 0.00055283294 6.7528473e-05 -410.36227 0 33500 -410.36227 -410.36227 2.8451685e-05 6.1611788e-06 5.3568984e-05 2.5624893e-05 -410.36227 0 33585 -410.36227 -410.36227 2.0590576e-09 2.3952522e-09 3.5358079e-09 2.4611266e-10 -410.36227 0 Loop time of 0.354152 on 1 procs for 457 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 = -410.362265332 -410.362269521 -410.362269521 Force two-norm initial, final = 0.0251692 6.77177e-12 Force max component initial, final = 0.0171047 3.02501e-12 Final line search alpha, max atom move = 1 3.02501e-12 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30598 | 0.30598 | 0.30598 | 0.0 | 86.40 Neigh | 0.0017862 | 0.0017862 | 0.0017862 | 0.0 | 0.50 Comm | 0.010576 | 0.010576 | 0.010576 | 0.0 | 2.99 Output | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.02 Modify | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.11 Other | | 0.03534 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33585 -410.3643 -410.3643 -16.6874 -6.8683059 -19.410247 -23.783646 -410.3643 0 33600 -410.3643 -410.3643 0.14479391 2.0296032 -3.9091865 2.313965 -410.3643 0 33700 -410.3643 -410.3643 0.10730912 0.10662267 0.12604379 0.089260907 -410.3643 0 33800 -410.3643 -410.3643 0.010675441 -0.079246728 0.021628405 0.089644646 -410.3643 0 33900 -410.3643 -410.3643 -0.006594247 -0.007180453 -0.011109968 -0.0014923194 -410.3643 0 34000 -410.3643 -410.3643 -1.6592247e-05 -0.00020026788 0.00017516686 -2.4675726e-05 -410.3643 0 34100 -410.3643 -410.3643 -5.0347425e-07 -2.7194224e-07 7.4017228e-08 -1.3124977e-06 -410.3643 0 34200 -410.3643 -410.3643 -3.0006793e-09 5.3403429e-10 -7.9583949e-09 -1.5776774e-09 -410.3643 0 34215 -410.3643 -410.3643 2.3473336e-09 2.2128322e-09 1.975188e-09 2.8539807e-09 -410.3643 0 Loop time of 0.49491 on 1 procs for 630 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 = -410.364296115 -410.364301376 -410.364301376 Force two-norm initial, final = 0.0287181 5.1922e-12 Force max component initial, final = 0.0203477 2.44166e-12 Final line search alpha, max atom move = 1 2.44166e-12 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42903 | 0.42903 | 0.42903 | 0.0 | 86.69 Neigh | 0.0014582 | 0.0014582 | 0.0014582 | 0.0 | 0.29 Comm | 0.014879 | 0.014879 | 0.014879 | 0.0 | 3.01 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.03 Modify | 0.00057006 | 0.00057006 | 0.00057006 | 0.0 | 0.12 Other | | 0.04884 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34215 -410.36658 -410.36658 -18.467538 -6.6207447 -21.230158 -27.551711 -410.36658 0 34300 -410.36659 -410.36659 -0.52370117 -1.002326 0.082268763 -0.65104632 -410.36659 0 34400 -410.36659 -410.36659 -0.31494304 -0.43236845 -0.13202262 -0.38043806 -410.36659 0 34500 -410.36659 -410.36659 -0.10302166 -0.17607305 -0.019338077 -0.11365383 -410.36659 0 34600 -410.36659 -410.36659 -0.0035681697 0.020783109 -0.033577219 0.002089601 -410.36659 0 34700 -410.36659 -410.36659 0.00030793253 -0.0012911129 -0.00067828749 0.002893198 -410.36659 0 34791 -410.36659 -410.36659 -7.7785834e-08 -1.6696538e-06 9.1215339e-07 5.2414296e-07 -410.36659 0 Loop time of 0.447247 on 1 procs for 576 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.366581168 -410.366587603 -410.366587603 Force two-norm initial, final = 0.0322115 5.14314e-09 Force max component initial, final = 0.0235711 1.42841e-09 Final line search alpha, max atom move = 1 1.42841e-09 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38789 | 0.38789 | 0.38789 | 0.0 | 86.73 Neigh | 0.001415 | 0.001415 | 0.001415 | 0.0 | 0.32 Comm | 0.013553 | 0.013553 | 0.013553 | 0.0 | 3.03 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00056171 | 0.00056171 | 0.00056171 | 0.0 | 0.13 Other | | 0.04373 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3605 ave 3605 max 3605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34791 -410.36911 -410.36911 -20.103828 -5.9958276 -23.020671 -31.294987 -410.36911 0 34800 -410.36912 -410.36912 16.124999 26.35211 16.085336 5.9375501 -410.36912 0 34900 -410.36912 -410.36912 -0.0044605883 -0.066617008 -0.51658964 0.56982488 -410.36912 0 35000 -410.36912 -410.36912 0.002406456 -0.23720158 0.35230549 -0.10788454 -410.36912 0 35100 -410.36912 -410.36912 0.001512522 0.063218582 -0.026377358 -0.032303658 -410.36912 0 35200 -410.36912 -410.36912 -0.00011619012 -0.00012250857 -0.00015097658 -7.5085215e-05 -410.36912 0 35300 -410.36912 -410.36912 5.7324465e-08 5.0545233e-08 -1.4991822e-07 2.7134638e-07 -410.36912 0 35377 -410.36912 -410.36912 -2.9757155e-08 -8.2860338e-08 9.9525974e-09 -1.6363725e-08 -410.36912 0 Loop time of 0.438205 on 1 procs for 586 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.36911057 -410.369118267 -410.369118267 Force two-norm initial, final = 0.0356582 7.36809e-11 Force max component initial, final = 0.0267731 7.08867e-11 Final line search alpha, max atom move = 1 7.08867e-11 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37801 | 0.37801 | 0.37801 | 0.0 | 86.26 Neigh | 0.0033238 | 0.0033238 | 0.0033238 | 0.0 | 0.76 Comm | 0.014145 | 0.014145 | 0.014145 | 0.0 | 3.23 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.03 Modify | 0.00049162 | 0.00049162 | 0.00049162 | 0.0 | 0.11 Other | | 0.0421 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 35377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35377 -410.37187 -410.37187 -21.595926 -5.0003823 -24.782557 -35.004839 -410.37187 0 35400 -410.37188 -410.37188 4.572108 -1.5423722 9.427167 5.8315291 -410.37188 0 35500 -410.37188 -410.37188 0.51281285 1.2727045 -0.72349834 0.9892324 -410.37188 0 35600 -410.37188 -410.37188 0.27580953 0.12571423 0.09096633 0.61074804 -410.37188 0 35700 -410.37188 -410.37188 0.027669434 0.06607965 0.015053022 0.001875632 -410.37188 0 35800 -410.37188 -410.37188 -0.0066576367 -0.0049272979 -0.008763508 -0.0062821041 -410.37188 0 35900 -410.37188 -410.37188 -3.4326161e-06 -4.0417946e-06 -3.359659e-06 -2.8963947e-06 -410.37188 0 36000 -410.37188 -410.37188 2.9186313e-08 2.9539425e-08 1.3283382e-08 4.473613e-08 -410.37188 0 36001 -410.37188 -410.37188 -1.5084411e-09 2.954881e-09 -3.5826799e-09 -3.8975244e-09 -410.37188 0 Loop time of 0.490025 on 1 procs for 624 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 = -410.371874683 -410.371883722 -410.371883722 Force two-norm initial, final = 0.0390677 1.02721e-11 Force max component initial, final = 0.0299465 3.3343e-12 Final line search alpha, max atom move = 1 3.3343e-12 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42353 | 0.42353 | 0.42353 | 0.0 | 86.43 Neigh | 0.0031893 | 0.0031893 | 0.0031893 | 0.0 | 0.65 Comm | 0.015209 | 0.015209 | 0.015209 | 0.0 | 3.10 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.03 Modify | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.12 Other | | 0.04739 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 36001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36001 -410.37486 -410.37486 -22.947989 -3.6512792 -26.517483 -38.675205 -410.37486 0 36100 -410.37487 -410.37487 0.63127906 0.029444936 1.4551902 0.40920203 -410.37487 0 36200 -410.37487 -410.37487 0.34093166 0.9962512 0.38524542 -0.35870165 -410.37487 0 36300 -410.37487 -410.37487 0.36580667 0.70147223 0.025859688 0.3700881 -410.37487 0 36400 -410.37487 -410.37487 -0.01797877 -0.019381968 -0.017546417 -0.017007927 -410.37487 0 36500 -410.37487 -410.37487 -3.5276158e-06 -3.9840517e-06 -5.6775883e-06 -9.2120729e-07 -410.37487 0 36600 -410.37487 -410.37487 -1.5058568e-07 -1.3168625e-07 -1.5681726e-07 -1.6325354e-07 -410.37487 0 36608 -410.37487 -410.37487 2.4179138e-08 2.645195e-08 2.4457518e-08 2.1627948e-08 -410.37487 0 Loop time of 0.515271 on 1 procs for 607 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.374864224 -410.374874674 -410.374874674 Force two-norm initial, final = 0.0424541 3.79415e-11 Force max component initial, final = 0.0330859 2.26287e-11 Final line search alpha, max atom move = 1 2.26287e-11 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44423 | 0.44423 | 0.44423 | 0.0 | 86.21 Neigh | 0.0027208 | 0.0027208 | 0.0027208 | 0.0 | 0.53 Comm | 0.015673 | 0.015673 | 0.015673 | 0.0 | 3.04 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.12 Other | | 0.05192 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3605 ave 3605 max 3605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36608 -410.37807 -410.37807 -24.16767 -1.9757827 -28.226921 -42.300305 -410.37807 0 36700 -410.37808 -410.37808 0.065120855 0.1907124 0.69009807 -0.68544791 -410.37808 0 36787 -410.37808 -410.37808 0.012163875 0.01452096 0.011190475 0.010780189 -410.37808 0 Loop time of 0.136058 on 1 procs for 179 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.378070277 -410.378082201 -410.378082201 Force two-norm initial, final = 0.0458317 2.12936e-05 Force max component initial, final = 0.0361865 1.24219e-05 Final line search alpha, max atom move = 1 1.24219e-05 Iterations, force evaluations = 179 358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11637 | 0.11637 | 0.11637 | 0.0 | 85.53 Neigh | 0.0025268 | 0.0025268 | 0.0025268 | 0.0 | 1.86 Comm | 0.0041444 | 0.0041444 | 0.0041444 | 0.0 | 3.05 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.13 Other | | 0.01283 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3605 ave 3605 max 3605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36787 -410.38148 -410.38148 -25.249109 0.011980582 -29.901506 -45.857802 -410.38148 0 36800 -410.3815 -410.3815 -2.1608762 0.92752449 -5.907045 -1.5031082 -410.3815 0 36900 -410.3815 -410.3815 -0.13777893 0.27095167 -0.3953556 -0.28893287 -410.3815 0 36999 -410.3815 -410.3815 -0.0022955353 0.010941328 0.014712604 -0.032540537 -410.3815 0 Loop time of 0.16954 on 1 procs for 212 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.381484283 -410.381497722 -410.381497722 Force two-norm initial, final = 0.0491955 5.23488e-05 Force max component initial, final = 0.0392291 2.78368e-05 Final line search alpha, max atom move = 1 2.78368e-05 Iterations, force evaluations = 212 424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14349 | 0.14349 | 0.14349 | 0.0 | 84.64 Neigh | 0.0042229 | 0.0042229 | 0.0042229 | 0.0 | 2.49 Comm | 0.0053313 | 0.0053313 | 0.0053313 | 0.0 | 3.14 Output | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.02 Modify | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.12 Other | | 0.01625 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 36999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36999 -410.3851 -410.3851 -26.239602 2.2428275 -31.5615 -49.400132 -410.3851 0 37000 -410.3851 -410.3851 11.785445 26.959144 7.3807385 1.0164534 -410.3851 0 37100 -410.38511 -410.38511 0.54522731 2.3087514 -2.1325294 1.4594599 -410.38511 0 37200 -410.38511 -410.38511 0.11435901 -0.16577628 -0.049932702 0.558786 -410.38511 0 37300 -410.38511 -410.38511 0.017614879 -0.065015741 0.10385263 0.014007744 -410.38511 0 37400 -410.38511 -410.38511 0.082339885 0.084762717 0.088056569 0.07420037 -410.38511 0 37500 -410.38511 -410.38511 0.00018047107 0.00018510089 0.0002037297 0.00015258262 -410.38511 0 37600 -410.38511 -410.38511 3.0977556e-06 3.7259379e-06 2.5350636e-06 3.0322655e-06 -410.38511 0 37688 -410.38511 -410.38511 -3.0961874e-09 5.5504107e-09 3.288888e-09 -1.8127861e-08 -410.38511 0 Loop time of 0.49374 on 1 procs for 689 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.385097897 -410.385112932 -410.385112932 Force two-norm initial, final = 0.0526053 1.73079e-11 Force max component initial, final = 0.0422585 1.55072e-11 Final line search alpha, max atom move = 1 1.55072e-11 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42777 | 0.42777 | 0.42777 | 0.0 | 86.64 Neigh | 0.0044053 | 0.0044053 | 0.0044053 | 0.0 | 0.89 Comm | 0.015056 | 0.015056 | 0.015056 | 0.0 | 3.05 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.03 Modify | 0.00060081 | 0.00060081 | 0.00060081 | 0.0 | 0.12 Other | | 0.04574 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 37688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37688 -410.3889 -410.3889 -27.105395 4.6888321 -33.219839 -52.785178 -410.3889 0 37700 -410.38892 -410.38892 0.04205583 0.97604162 -2.6424928 1.7926186 -410.38892 0 37800 -410.38892 -410.38892 -0.27858027 -0.26626931 -0.32125658 -0.24821493 -410.38892 0 37900 -410.38892 -410.38892 0.013938009 0.010834868 0.015117913 0.015861244 -410.38892 0 38000 -410.38892 -410.38892 1.2354394e-05 0.00022595142 4.5641392e-05 -0.00023452963 -410.38892 0 38100 -410.38892 -410.38892 4.4123809e-07 -6.3571844e-07 1.66057e-06 2.9886275e-07 -410.38892 0 38141 -410.38892 -410.38892 3.35958e-10 -7.1907042e-10 -1.9662411e-10 1.9235685e-09 -410.38892 0 Loop time of 0.341347 on 1 procs for 453 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.388903088 -410.388919695 -410.388919695 Force two-norm initial, final = 0.0559685 2.33611e-12 Force max component initial, final = 0.0451533 1.64545e-12 Final line search alpha, max atom move = 1 1.64545e-12 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29409 | 0.29409 | 0.29409 | 0.0 | 86.15 Neigh | 0.0039089 | 0.0039089 | 0.0039089 | 0.0 | 1.15 Comm | 0.010387 | 0.010387 | 0.010387 | 0.0 | 3.04 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.03 Modify | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.12 Other | | 0.03246 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 38141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38141 -410.39289 -410.39289 -27.872803 7.3287158 -34.844152 -56.102974 -410.39289 0 38200 -410.39291 -410.39291 -1.5289414 -3.3037143 0.38713502 -1.6702449 -410.39291 0 38300 -410.39291 -410.39291 -0.25794949 -0.11507465 -0.37288533 -0.28588849 -410.39291 0 38400 -410.39291 -410.39291 -0.345049 -0.19394828 -0.63889431 -0.20230439 -410.39291 0 38500 -410.39291 -410.39291 0.042016067 0.21692538 -0.24852507 0.15764789 -410.39291 0 38600 -410.39291 -410.39291 0.0063278968 0.0098635192 0.0067639674 0.002356204 -410.39291 0 38700 -410.39291 -410.39291 -4.1540273e-05 -5.3758516e-05 -3.3220586e-05 -3.7641715e-05 -410.39291 0 38800 -410.39291 -410.39291 1.097953e-07 1.4761831e-08 3.0398788e-07 1.0636187e-08 -410.39291 0 38900 -410.39291 -410.39291 5.2000053e-08 1.2775773e-07 -3.082711e-08 5.906954e-08 -410.39291 0 38945 -410.39291 -410.39291 -1.3320098e-09 -1.4915417e-09 4.6064381e-09 -7.1109257e-09 -410.39291 0 Loop time of 0.604454 on 1 procs for 804 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.392891699 -410.392909917 -410.392909917 Force two-norm initial, final = 0.0593432 9.35878e-12 Force max component initial, final = 0.0479904 6.08269e-12 Final line search alpha, max atom move = 1 6.08269e-12 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52425 | 0.52425 | 0.52425 | 0.0 | 86.73 Neigh | 0.002871 | 0.002871 | 0.002871 | 0.0 | 0.47 Comm | 0.01828 | 0.01828 | 0.01828 | 0.0 | 3.02 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.03 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.12 Other | | 0.05817 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3604 ave 3604 max 3604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38945 -410.39706 -410.39706 -28.545659 10.113378 -36.450009 -59.300344 -410.39706 0 39000 -410.39708 -410.39708 -0.55441719 -0.69135607 -0.80059492 -0.17130059 -410.39708 0 39100 -410.39708 -410.39708 -0.15695034 -0.16834809 -0.039364186 -0.26313875 -410.39708 0 39200 -410.39708 -410.39708 -0.098370507 -0.11937499 -0.079862225 -0.095874307 -410.39708 0 39300 -410.39708 -410.39708 0.12350045 0.11188776 0.11821344 0.14040016 -410.39708 0 39400 -410.39708 -410.39708 9.9451701e-07 1.7705086e-05 -5.4902745e-06 -9.23126e-06 -410.39708 0 39500 -410.39708 -410.39708 2.6753512e-07 4.4425605e-07 6.3151284e-07 -2.7316352e-07 -410.39708 0 39572 -410.39708 -410.39708 -6.3135629e-10 -1.6905527e-09 -6.9474137e-10 4.9122525e-10 -410.39708 0 Loop time of 0.501765 on 1 procs for 627 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.397055553 -410.397075381 -410.397075381 Force two-norm initial, final = 0.0626964 3.89709e-12 Force max component initial, final = 0.0507243 1.44601e-12 Final line search alpha, max atom move = 1 1.44601e-12 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43338 | 0.43338 | 0.43338 | 0.0 | 86.37 Neigh | 0.0033269 | 0.0033269 | 0.0033269 | 0.0 | 0.66 Comm | 0.015292 | 0.015292 | 0.015292 | 0.0 | 3.05 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00061822 | 0.00061822 | 0.00061822 | 0.0 | 0.12 Other | | 0.04903 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3604 ave 3604 max 3604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39572 -410.40139 -410.40139 -29.130394 13.003669 -38.0381 -62.356752 -410.40139 0 39600 -410.40141 -410.40141 -1.0269874 3.3769297 -7.7859677 1.328076 -410.40141 0 39700 -410.40141 -410.40141 0.21747235 0.23724554 0.29235236 0.12281915 -410.40141 0 39800 -410.40141 -410.40141 0.0093871944 -0.052459213 0.051202925 0.029417871 -410.40141 0 39900 -410.40141 -410.40141 -0.00090029909 -0.0030654579 -0.001107183 0.0014717436 -410.40141 0 40000 -410.40141 -410.40141 -1.8449833e-07 -2.145984e-06 1.9822775e-06 -3.8978849e-07 -410.40141 0 40055 -410.40141 -410.40141 6.6572278e-08 8.036996e-08 6.9906787e-08 4.9440086e-08 -410.40141 0 Loop time of 0.378821 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 = -410.401386164 -410.401407585 -410.401407585 Force two-norm initial, final = 0.06601 1.14795e-10 Force max component initial, final = 0.0533375 6.87425e-11 Final line search alpha, max atom move = 1 6.87425e-11 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32666 | 0.32666 | 0.32666 | 0.0 | 86.23 Neigh | 0.0032287 | 0.0032287 | 0.0032287 | 0.0 | 0.85 Comm | 0.011673 | 0.011673 | 0.011673 | 0.0 | 3.08 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.11 Other | | 0.03674 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40055 -410.40587 -410.40587 -29.630822 15.964066 -39.608175 -65.248356 -410.40587 0 40100 -410.4059 -410.4059 -2.0259068 -4.9429785 0.065110617 -1.1998525 -410.4059 0 40200 -410.4059 -410.4059 -1.1896987 -0.99221653 -2.4523798 -0.1244997 -410.4059 0 40300 -410.4059 -410.4059 -0.77012453 -1.5485897 -0.50478498 -0.25699893 -410.4059 0 40400 -410.4059 -410.4059 -0.30577057 -0.13878509 -0.22533299 -0.55319364 -410.4059 0 40500 -410.4059 -410.4059 -0.0014898427 -0.0020029804 -0.0015927629 -0.00087378472 -410.4059 0 40600 -410.4059 -410.4059 -5.9776004e-05 -0.00037669418 0.00013395916 6.3407007e-05 -410.4059 0 40700 -410.4059 -410.4059 -1.3335935e-07 -9.4748426e-08 2.2244677e-07 -5.2777638e-07 -410.4059 0 40800 -410.4059 -410.4059 -3.8176066e-08 7.2941589e-08 -1.1009251e-07 -7.7377272e-08 -410.4059 0 40852 -410.4059 -410.4059 -1.7602966e-09 -5.8228583e-09 -2.0976429e-09 2.6396113e-09 -410.4059 0 Loop time of 0.614137 on 1 procs for 797 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 = -410.405874574 -410.405897552 -410.405897552 Force two-norm initial, final = 0.0692607 7.34211e-12 Force max component initial, final = 0.0558095 4.98031e-12 Final line search alpha, max atom move = 1 4.98031e-12 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53305 | 0.53305 | 0.53305 | 0.0 | 86.80 Neigh | 0.0021968 | 0.0021968 | 0.0021968 | 0.0 | 0.36 Comm | 0.01888 | 0.01888 | 0.01888 | 0.0 | 3.07 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.03 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.12 Other | | 0.05914 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40852 -410.41051 -410.41051 -30.048405 18.962242 -41.159186 -67.948271 -410.41051 0 40900 -410.41053 -410.41053 2.0867948 1.3473902 2.2403134 2.672681 -410.41053 0 41000 -410.41054 -410.41054 0.57983258 0.40218916 1.3151405 0.022168046 -410.41054 0 41100 -410.41054 -410.41054 0.13255401 0.64037631 -0.35657346 0.11385917 -410.41054 0 41200 -410.41054 -410.41054 0.20927281 0.018741073 0.40359963 0.20547773 -410.41054 0 41241 -410.41054 -410.41054 0.04479676 0.017966588 0.040673883 0.075749811 -410.41054 0 Loop time of 0.30832 on 1 procs for 389 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.410511175 -410.410535651 -410.410535651 Force two-norm initial, final = 0.0724212 7.6479e-05 Force max component initial, final = 0.0581175 6.47909e-05 Final line search alpha, max atom move = 1 6.47909e-05 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26476 | 0.26476 | 0.26476 | 0.0 | 85.87 Neigh | 0.003093 | 0.003093 | 0.003093 | 0.0 | 1.00 Comm | 0.0095186 | 0.0095186 | 0.0095186 | 0.0 | 3.09 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.03 Modify | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.13 Other | | 0.03047 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 41241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41241 -410.41529 -410.41529 -30.33944 21.985403 -42.64926 -70.354464 -410.41529 0 41300 -410.41531 -410.41531 0.34377676 0.0034728907 -0.15374402 1.1816014 -410.41531 0 41400 -410.41531 -410.41531 1.0218681 0.81643113 1.6963745 0.55279877 -410.41531 0 41500 -410.41531 -410.41531 0.17970781 -0.31924716 0.41086418 0.4475064 -410.41531 0 41600 -410.41531 -410.41531 0.043440911 0.11427697 -0.16357879 0.17962454 -410.41531 0 41700 -410.41531 -410.41531 0.0036811834 -0.020348469 0.021287918 0.010104101 -410.41531 0 41764 -410.41531 -410.41531 0.00013285376 0.00020564141 0.00016379586 2.912401e-05 -410.41531 0 Loop time of 0.400072 on 1 procs for 523 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.415285503 -410.415311408 -410.415311408 Force two-norm initial, final = 0.0753993 6.08632e-07 Force max component initial, final = 0.0601741 1.75876e-07 Final line search alpha, max atom move = 1 1.75876e-07 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3462 | 0.3462 | 0.3462 | 0.0 | 86.53 Neigh | 0.0028763 | 0.0028763 | 0.0028763 | 0.0 | 0.72 Comm | 0.012027 | 0.012027 | 0.012027 | 0.0 | 3.01 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 0.13 Other | | 0.03837 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 41764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41764 -410.42019 -410.42019 -30.637584 24.953087 -44.198627 -72.667213 -410.42019 0 41800 -410.42021 -410.42021 -1.0523315 -0.71376228 -1.0468395 -1.3963927 -410.42021 0 41900 -410.42021 -410.42021 -0.28669341 -0.91991254 -0.30843228 0.36826458 -410.42021 0 42000 -410.42021 -410.42021 -0.0068246204 -0.018526822 0.014828341 -0.01677538 -410.42021 0 42100 -410.42021 -410.42021 -0.011549965 -0.0046558337 -0.019260207 -0.010733855 -410.42021 0 42200 -410.42021 -410.42021 -3.6990091e-05 -0.00012210235 7.9268002e-05 -6.813593e-05 -410.42021 0 42300 -410.42021 -410.42021 2.8885275e-08 4.2457464e-08 1.4441308e-09 4.275423e-08 -410.42021 0 42328 -410.42021 -410.42021 3.0455687e-08 2.3575922e-08 2.3462735e-08 4.4328403e-08 -410.42021 0 Loop time of 0.444169 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 = -410.420186128 -410.420213327 -410.420213327 Force two-norm initial, final = 0.0783602 4.97259e-11 Force max component initial, final = 0.0621507 3.79135e-11 Final line search alpha, max atom move = 1 3.79135e-11 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38272 | 0.38272 | 0.38272 | 0.0 | 86.17 Neigh | 0.0043311 | 0.0043311 | 0.0043311 | 0.0 | 0.98 Comm | 0.013533 | 0.013533 | 0.013533 | 0.0 | 3.05 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 0.12 Other | | 0.04295 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 42328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42328 -410.4252 -410.4252 -30.80744 27.893362 -45.683556 -74.632126 -410.4252 0 42400 -410.42523 -410.42523 -1.0726969 -1.6241247 1.9369814 -3.5309475 -410.42523 0 42500 -410.42523 -410.42523 0.57588018 -0.3709331 1.0048869 1.0936867 -410.42523 0 42600 -410.42523 -410.42523 0.031185838 -0.007048511 -0.070859786 0.17146581 -410.42523 0 42700 -410.42523 -410.42523 0.047267244 0.04261335 0.062878295 0.036310087 -410.42523 0 42800 -410.42523 -410.42523 -0.00029206974 -0.0003206708 -0.00023161888 -0.00032391953 -410.42523 0 42900 -410.42523 -410.42523 -7.0002265e-09 -3.2107718e-07 2.9304957e-07 7.0269252e-09 -410.42523 0 43000 -410.42523 -410.42523 -4.3949106e-08 -7.7220259e-08 -1.0220649e-08 -4.4406409e-08 -410.42523 0 43015 -410.42523 -410.42523 -1.5393825e-09 -6.1696271e-09 1.731894e-09 -1.8041442e-10 -410.42523 0 Loop time of 0.510239 on 1 procs for 687 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.425200351 -410.425228726 -410.425228726 Force two-norm initial, final = 0.0810817 6.32762e-12 Force max component initial, final = 0.0638296 5.27633e-12 Final line search alpha, max atom move = 1 5.27633e-12 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44281 | 0.44281 | 0.44281 | 0.0 | 86.79 Neigh | 0.0028608 | 0.0028608 | 0.0028608 | 0.0 | 0.56 Comm | 0.01563 | 0.01563 | 0.01563 | 0.0 | 3.06 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.03 Modify | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.12 Other | | 0.04818 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 43015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43015 -410.43031 -410.43031 -30.892051 30.765741 -47.141551 -76.300342 -410.43031 0 43100 -410.43034 -410.43034 -0.21579043 -0.12310537 -0.2062455 -0.31802043 -410.43034 0 43200 -410.43034 -410.43034 0.037262385 0.031909146 0.053813314 0.026064694 -410.43034 0 43300 -410.43034 -410.43034 -0.0025776823 -0.0075982021 -0.0016442976 0.0015094527 -410.43034 0 43400 -410.43034 -410.43034 3.0888236e-05 0.00016092362 -0.00011299828 4.473937e-05 -410.43034 0 43484 -410.43034 -410.43034 -9.4916902e-10 8.2918178e-10 1.3643008e-09 -5.0409897e-09 -410.43034 0 Loop time of 0.360254 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 = -410.430314182 -410.430343574 -410.430343574 Force two-norm initial, final = 0.0836017 7.23038e-12 Force max component initial, final = 0.0652547 4.31129e-12 Final line search alpha, max atom move = 1 4.31129e-12 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31033 | 0.31033 | 0.31033 | 0.0 | 86.14 Neigh | 0.0039248 | 0.0039248 | 0.0039248 | 0.0 | 1.09 Comm | 0.011248 | 0.011248 | 0.011248 | 0.0 | 3.12 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.02 Modify | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.11 Other | | 0.03428 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 43484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43484 -410.43551 -410.43551 -30.888279 33.550265 -48.569633 -77.64547 -410.43551 0 43500 -410.43554 -410.43554 -1.1515505 -0.3652422 -0.15895822 -2.930451 -410.43554 0 43600 -410.43554 -410.43554 0.18699125 0.24581869 0.049624482 0.26553059 -410.43554 0 43700 -410.43554 -410.43554 0.028064969 0.075359752 0.004085074 0.0047500817 -410.43554 0 43800 -410.43554 -410.43554 0.024253794 0.015475948 0.04271882 0.014566614 -410.43554 0 43845 -410.43554 -410.43554 0.00036822254 -0.00063046507 0.0012646389 0.00047049379 -410.43554 0 Loop time of 0.28172 on 1 procs for 361 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 = -410.435512134 -410.435542358 -410.435542358 Force two-norm initial, final = 0.0858936 1.97805e-06 Force max component initial, final = 0.0664034 1.08153e-06 Final line search alpha, max atom move = 1 1.08153e-06 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24064 | 0.24064 | 0.24064 | 0.0 | 85.42 Neigh | 0.0050015 | 0.0050015 | 0.0050015 | 0.0 | 1.78 Comm | 0.0087121 | 0.0087121 | 0.0087121 | 0.0 | 3.09 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.03 Modify | 0.00032139 | 0.00032139 | 0.00032139 | 0.0 | 0.11 Other | | 0.02697 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 43845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43845 -410.44078 -410.44078 -30.79478 36.225181 -49.963667 -78.645855 -410.44078 0 43900 -410.44081 -410.44081 -2.2788574 2.0789211 4.4793243 -13.394818 -410.44081 0 44000 -410.44081 -410.44081 0.44652388 0.18590945 0.81978654 0.33387564 -410.44081 0 44100 -410.44081 -410.44081 -0.1891041 -0.42322351 -0.059821407 -0.084267385 -410.44081 0 44200 -410.44081 -410.44081 0.0030123828 0.004608974 0.0047610727 -0.00033289811 -410.44081 0 44210 -410.44081 -410.44081 -0.011684887 -0.012213379 -0.010374321 -0.012466961 -410.44081 0 Loop time of 0.275402 on 1 procs for 365 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 = -410.440777107 -410.44080796 -410.44080796 Force two-norm initial, final = 0.0879337 2.011e-05 Force max component initial, final = 0.0672573 1.06618e-05 Final line search alpha, max atom move = 1 1.06618e-05 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23572 | 0.23572 | 0.23572 | 0.0 | 85.59 Neigh | 0.0050416 | 0.0050416 | 0.0050416 | 0.0 | 1.83 Comm | 0.0084159 | 0.0084159 | 0.0084159 | 0.0 | 3.06 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.11 Other | | 0.02586 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 44210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44210 -410.44609 -410.44609 -30.622332 38.761669 -51.334087 -79.294577 -410.44609 0 44300 -410.44612 -410.44612 1.9793282 -0.25754234 -0.73932555 6.9348526 -410.44612 0 44400 -410.44612 -410.44612 0.89199189 1.583046 1.7629073 -0.66997773 -410.44612 0 44500 -410.44612 -410.44612 0.32993081 -0.18329416 0.48592482 0.68716176 -410.44612 0 44600 -410.44612 -410.44612 0.040879263 0.0053512801 0.069255534 0.048030975 -410.44612 0 44655 -410.44612 -410.44612 -0.039284268 -0.055183164 -0.02545676 -0.037212881 -410.44612 0 Loop time of 0.344243 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 = -410.446090301 -410.446121557 -410.446121557 Force two-norm initial, final = 0.0897114 6.10256e-05 Force max component initial, final = 0.0678103 4.7188e-05 Final line search alpha, max atom move = 1 4.7188e-05 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29412 | 0.29412 | 0.29412 | 0.0 | 85.44 Neigh | 0.0064881 | 0.0064881 | 0.0064881 | 0.0 | 1.88 Comm | 0.010566 | 0.010566 | 0.010566 | 0.0 | 3.07 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.12 Other | | 0.03258 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44655 -410.45143 -410.45143 -30.374447 41.119515 -52.668507 -79.57435 -410.45143 0 44700 -410.45146 -410.45146 -1.8215734 0.26882239 -6.4102593 0.67671686 -410.45146 0 44800 -410.45146 -410.45146 -1.1150137 -2.4345271 -1.0760399 0.16552596 -410.45146 0 44900 -410.45146 -410.45146 -0.52138611 0.084532667 -0.12957953 -1.5191115 -410.45146 0 45000 -410.45146 -410.45146 -0.4218814 -0.70855771 -0.73416281 0.17707631 -410.45146 0 45100 -410.45146 -410.45146 0.038541372 0.058183801 0.04110283 0.016337486 -410.45146 0 45200 -410.45146 -410.45146 -0.0067576962 -0.010818995 0.0032049074 -0.012659001 -410.45146 0 45300 -410.45146 -410.45146 -0.00026766406 -0.00024032795 -0.00016053808 -0.00040212615 -410.45146 0 45400 -410.45146 -410.45146 8.4111188e-07 8.2155575e-07 1.3922404e-06 3.0953946e-07 -410.45146 0 45500 -410.45146 -410.45146 8.762563e-08 1.1371437e-07 5.2283209e-08 9.6879311e-08 -410.45146 0 45577 -410.45146 -410.45146 -3.4771621e-09 4.9737555e-09 -5.577618e-09 -9.8276237e-09 -410.45146 0 Loop time of 0.704256 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 = -410.451431144 -410.451462545 -410.451462545 Force two-norm initial, final = 0.091199 1.61089e-11 Force max component initial, final = 0.0680478 8.40421e-12 Final line search alpha, max atom move = 1 8.40421e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61039 | 0.61039 | 0.61039 | 0.0 | 86.67 Neigh | 0.0039794 | 0.0039794 | 0.0039794 | 0.0 | 0.57 Comm | 0.02136 | 0.02136 | 0.02136 | 0.0 | 3.03 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00084448 | 0.00084448 | 0.00084448 | 0.0 | 0.12 Other | | 0.06751 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 45577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45577 -410.45678 -410.45678 -29.96817 43.40948 -53.918824 -79.395167 -410.45678 0 45600 -410.45681 -410.45681 1.9399932 4.5271589 -1.1551834 2.4480042 -410.45681 0 45700 -410.45681 -410.45681 0.95520039 1.3966858 1.6125335 -0.14361812 -410.45681 0 45800 -410.45681 -410.45681 0.62187351 0.53645544 0.2113965 1.1177686 -410.45681 0 45900 -410.45681 -410.45681 0.40089599 0.21053848 0.48814747 0.50400203 -410.45681 0 46000 -410.45681 -410.45681 -0.03918008 0.0068236355 -0.027866964 -0.096496912 -410.45681 0 46001 -410.45681 -410.45681 0.060341444 0.066532759 0.056438859 0.058052714 -410.45681 0 Loop time of 0.338235 on 1 procs for 424 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 = -410.456777192 -410.456808483 -410.456808483 Force two-norm initial, final = 0.0923556 0.000113733 Force max component initial, final = 0.0678929 5.68901e-05 Final line search alpha, max atom move = 1 5.68901e-05 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28963 | 0.28963 | 0.28963 | 0.0 | 85.63 Neigh | 0.004678 | 0.004678 | 0.004678 | 0.0 | 1.38 Comm | 0.01043 | 0.01043 | 0.01043 | 0.0 | 3.08 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.03 Modify | 0.00039649 | 0.00039649 | 0.00039649 | 0.0 | 0.12 Other | | 0.03301 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 46001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46001 -410.4621 -410.4621 -29.449292 45.531254 -55.091682 -78.787449 -410.4621 0 46100 -410.46213 -410.46213 0.42644417 -0.070511913 -0.072546733 1.4223912 -410.46213 0 46200 -410.46213 -410.46213 0.99283327 -0.094602653 1.5204444 1.5526581 -410.46213 0 46300 -410.46213 -410.46213 0.1815398 0.51698822 -0.19658911 0.22422029 -410.46213 0 46400 -410.46214 -410.46214 0.0050971671 -0.0065040732 0.010280538 0.011515037 -410.46214 0 46500 -410.46214 -410.46214 1.0405389e-05 -2.1185185e-05 2.1801035e-05 3.0600317e-05 -410.46214 0 46547 -410.46214 -410.46214 1.0937013e-05 1.490632e-05 1.6133365e-05 1.7713536e-06 -410.46214 0 Loop time of 0.435348 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 = -410.462104271 -410.462135072 -410.462135072 Force two-norm initial, final = 0.0931741 2.08661e-08 Force max component initial, final = 0.0673715 1.37957e-08 Final line search alpha, max atom move = 1 1.37957e-08 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3725 | 0.3725 | 0.3725 | 0.0 | 85.56 Neigh | 0.00702 | 0.00702 | 0.00702 | 0.0 | 1.61 Comm | 0.013368 | 0.013368 | 0.013368 | 0.0 | 3.07 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.11 Other | | 0.04188 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 46547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46547 -410.46739 -410.46739 -28.936727 47.376078 -56.320788 -77.865472 -410.46739 0 46600 -410.46742 -410.46742 -1.0013038 -4.0199632 -1.6082203 2.6242721 -410.46742 0 46700 -410.46742 -410.46742 -0.037020908 0.77467691 -0.66011904 -0.22562059 -410.46742 0 46800 -410.46742 -410.46742 0.051878772 -0.1612793 0.036388518 0.2805271 -410.46742 0 46900 -410.46742 -410.46742 -0.019008054 -0.28515801 -0.010624259 0.2387581 -410.46742 0 47000 -410.46742 -410.46742 -0.00024093467 0.0026303393 0.0017143721 -0.0050675154 -410.46742 0 47041 -410.46742 -410.46742 -8.2984589e-07 4.9018052e-07 -1.3246252e-06 -1.6550929e-06 -410.46742 0 Loop time of 0.385435 on 1 procs for 494 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 = -410.467385933 -410.467416202 -410.467416202 Force two-norm initial, final = 0.0937488 3.60245e-08 Force max component initial, final = 0.0665815 1.0659e-08 Final line search alpha, max atom move = 1 1.0659e-08 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33154 | 0.33154 | 0.33154 | 0.0 | 86.02 Neigh | 0.004463 | 0.004463 | 0.004463 | 0.0 | 1.16 Comm | 0.011778 | 0.011778 | 0.011778 | 0.0 | 3.06 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.03 Modify | 0.0004406 | 0.0004406 | 0.0004406 | 0.0 | 0.11 Other | | 0.03711 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 47041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47041 -410.47259 -410.47259 -28.237443 49.166311 -57.432935 -76.445704 -410.47259 0 47100 -410.47262 -410.47262 -1.7397287 0.020172206 -1.4864885 -3.7528699 -410.47262 0 47200 -410.47262 -410.47262 1.1794751 0.70939831 0.48510573 2.3439213 -410.47262 0 47300 -410.47262 -410.47262 0.083800118 0.12966388 -0.25477324 0.37650972 -410.47262 0 47400 -410.47262 -410.47262 0.071216347 0.95970937 -0.41792156 -0.32813878 -410.47262 0 47423 -410.47262 -410.47262 -0.024982963 -0.01276325 -0.067202484 0.0050168463 -410.47262 0 Loop time of 0.289701 on 1 procs for 382 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 = -410.472594782 -410.472624125 -410.472624125 Force two-norm initial, final = 0.0939763 7.82201e-05 Force max component initial, final = 0.0653659 5.74627e-05 Final line search alpha, max atom move = 1 5.74627e-05 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24872 | 0.24872 | 0.24872 | 0.0 | 85.85 Neigh | 0.004473 | 0.004473 | 0.004473 | 0.0 | 1.54 Comm | 0.0087872 | 0.0087872 | 0.0087872 | 0.0 | 3.03 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.12 Other | | 0.02733 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 11 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47423 -410.4777 -410.4777 -27.439096 50.808032 -58.547624 -74.577697 -410.4777 0 47500 -410.47773 -410.47773 0.23832794 0.095055078 -0.76181025 1.381739 -410.47773 0 47600 -410.47773 -410.47773 0.21487801 -0.71966501 0.30993922 1.0543598 -410.47773 0 47700 -410.47773 -410.47773 0.074191364 0.018049608 -0.012766382 0.21729086 -410.47773 0 47800 -410.47773 -410.47773 -0.0085592311 -0.012375786 -0.0022474675 -0.01105444 -410.47773 0 47900 -410.47773 -410.47773 -0.0001904773 -0.00025872028 -0.00022363711 -8.9074499e-05 -410.47773 0 48000 -410.47773 -410.47773 -1.0710632e-10 -2.7337356e-06 3.1913187e-06 -4.5790446e-07 -410.47773 0 48095 -410.47773 -410.47773 1.0068781e-09 7.3004428e-08 8.9243462e-09 -7.8908139e-08 -410.47773 0 Loop time of 0.499311 on 1 procs for 672 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 = -410.477701418 -410.477729548 -410.477729548 Force two-norm initial, final = 0.093918 1.01143e-10 Force max component initial, final = 0.0637671 6.7471e-11 Final line search alpha, max atom move = 1 6.7471e-11 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43312 | 0.43312 | 0.43312 | 0.0 | 86.74 Neigh | 0.0035441 | 0.0035441 | 0.0035441 | 0.0 | 0.71 Comm | 0.014978 | 0.014978 | 0.014978 | 0.0 | 3.00 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.12 Other | | 0.04699 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48095 -410.48268 -410.48268 -26.455375 52.35966 -59.456418 -72.269366 -410.48268 0 48100 -410.48269 -410.48269 -20.015852 7.7533211 11.737542 -79.53842 -410.48269 0 48200 -410.4827 -410.4827 0.1555912 0.41246925 -0.38433692 0.43864128 -410.4827 0 48300 -410.4827 -410.4827 0.10707722 0.051077898 0.38961655 -0.11946278 -410.4827 0 48400 -410.4827 -410.4827 0.029118559 0.013999686 0.078109353 -0.0047533627 -410.4827 0 48453 -410.4827 -410.4827 -0.013488424 -0.011835948 -0.013832753 -0.01479657 -410.4827 0 Loop time of 0.279418 on 1 procs for 358 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.482675032 -410.48270174 -410.48270174 Force two-norm initial, final = 0.0935192 2.16009e-05 Force max component initial, final = 0.061792 1.26516e-05 Final line search alpha, max atom move = 1 1.26516e-05 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2388 | 0.2388 | 0.2388 | 0.0 | 85.46 Neigh | 0.0048037 | 0.0048037 | 0.0048037 | 0.0 | 1.72 Comm | 0.0086768 | 0.0086768 | 0.0086768 | 0.0 | 3.11 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.02 Modify | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.12 Other | | 0.02675 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 48453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48453 -410.48748 -410.48748 -25.351861 53.818046 -60.366609 -69.50702 -410.48748 0 48500 -410.48751 -410.48751 -0.16731599 -2.1488208 0.42443956 1.2224332 -410.48751 0 48600 -410.48751 -410.48751 0.19198801 -0.40165791 -0.60776768 1.5853896 -410.48751 0 48700 -410.48751 -410.48751 0.19306608 0.4339671 -0.17899762 0.32422877 -410.48751 0 48800 -410.48751 -410.48751 -0.066625671 -0.28674881 0.28124677 -0.19437498 -410.48751 0 48900 -410.48751 -410.48751 -9.9597356e-05 0.00027645353 -0.00021186568 -0.00036337991 -410.48751 0 49000 -410.48751 -410.48751 -4.7107629e-06 -7.0088582e-06 -3.0188929e-06 -4.1045376e-06 -410.48751 0 49043 -410.48751 -410.48751 -4.1155633e-09 1.4697825e-08 3.1491075e-08 -5.853559e-08 -410.48751 0 Loop time of 0.444765 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 = -410.487483755 -410.487508784 -410.487508784 Force two-norm initial, final = 0.0928828 8.21736e-11 Force max component initial, final = 0.0594288 5.0049e-11 Final line search alpha, max atom move = 1 5.0049e-11 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38553 | 0.38553 | 0.38553 | 0.0 | 86.68 Neigh | 0.0028763 | 0.0028763 | 0.0028763 | 0.0 | 0.65 Comm | 0.013536 | 0.013536 | 0.013536 | 0.0 | 3.04 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.03 Modify | 0.00052547 | 0.00052547 | 0.00052547 | 0.0 | 0.12 Other | | 0.04219 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49043 -410.49209 -410.49209 -24.064515 55.226721 -61.165318 -66.254949 -410.49209 0 49100 -410.49212 -410.49212 -4.7102298 -8.2967808 -0.37270184 -5.4612067 -410.49212 0 49200 -410.49212 -410.49212 0.62310104 1.6743068 0.71892099 -0.52392472 -410.49212 0 49300 -410.49212 -410.49212 0.32857829 0.05526582 0.28702465 0.64344439 -410.49212 0 49400 -410.49212 -410.49212 0.0030071418 -0.027941164 0.012762098 0.024200492 -410.49212 0 49500 -410.49212 -410.49212 -7.7565155e-05 -7.3684371e-05 -0.00019968589 4.0674801e-05 -410.49212 0 49600 -410.49212 -410.49212 -6.407416e-06 3.8538605e-05 -5.7500467e-05 -2.603861e-07 -410.49212 0 49700 -410.49212 -410.49212 -1.9834262e-07 -1.8373121e-07 -2.8043541e-07 -1.3086124e-07 -410.49212 0 49754 -410.49212 -410.49212 1.6905923e-08 5.5502552e-08 2.300005e-08 -2.7784831e-08 -410.49212 0 Loop time of 0.532141 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 = -410.492094647 -410.492117792 -410.492117792 Force two-norm initial, final = 0.0919769 6.09511e-11 Force max component initial, final = 0.0566471 4.74504e-11 Final line search alpha, max atom move = 1 4.74504e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46175 | 0.46175 | 0.46175 | 0.0 | 86.77 Neigh | 0.0024703 | 0.0024703 | 0.0024703 | 0.0 | 0.46 Comm | 0.016117 | 0.016117 | 0.016117 | 0.0 | 3.03 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00059986 | 0.00059986 | 0.00059986 | 0.0 | 0.11 Other | | 0.05108 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49754 -410.49647 -410.49647 -22.638295 56.540677 -61.891106 -62.564457 -410.49647 0 49800 -410.49649 -410.49649 -1.1976681 -1.1515182 -1.4054356 -1.0360505 -410.49649 0 49900 -410.4965 -410.4965 0.038469465 0.048218935 -0.36155305 0.42874251 -410.4965 0 50000 -410.4965 -410.4965 -0.080860267 -0.10710251 -0.073807337 -0.061670956 -410.4965 0 50100 -410.4965 -410.4965 -0.00013191542 -0.0012819125 -0.00034695668 0.001233123 -410.4965 0 50200 -410.4965 -410.4965 3.0609077e-08 2.9425233e-07 -2.4533435e-07 4.2909251e-08 -410.4965 0 50300 -410.4965 -410.4965 1.6118968e-09 1.1193185e-08 -2.2550445e-08 1.6192951e-08 -410.4965 0 50304 -410.4965 -410.4965 5.0920231e-10 -3.3872847e-09 8.8090844e-09 -3.8941928e-09 -410.4965 0 Loop time of 0.418575 on 1 procs for 550 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 = -410.496473989 -410.496495086 -410.496495086 Force two-norm initial, final = 0.0908566 9.06543e-12 Force max component initial, final = 0.0534907 7.53164e-12 Final line search alpha, max atom move = 1 7.53164e-12 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36207 | 0.36207 | 0.36207 | 0.0 | 86.50 Neigh | 0.0030439 | 0.0030439 | 0.0030439 | 0.0 | 0.73 Comm | 0.012813 | 0.012813 | 0.012813 | 0.0 | 3.06 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.03 Modify | 0.00051546 | 0.00051546 | 0.00051546 | 0.0 | 0.12 Other | | 0.03999 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3608 ave 3608 max 3608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50304 -410.50059 -410.50059 -21.061008 57.763363 -62.524316 -58.42207 -410.50059 0 50400 -410.50061 -410.50061 1.6639223 0.82843304 2.6926366 1.4706972 -410.50061 0 50500 -410.50061 -410.50061 -0.71087382 -1.2472055 -0.61793162 -0.2674843 -410.50061 0 50600 -410.50061 -410.50061 0.025105896 0.065240841 -0.34034857 0.35042542 -410.50061 0 50700 -410.50061 -410.50061 -0.00078818927 -0.0023207344 0.015990056 -0.01603389 -410.50061 0 50800 -410.50061 -410.50061 0.00030300126 -0.00019627916 0.00072865709 0.00037662586 -410.50061 0 50900 -410.50061 -410.50061 -3.0479017e-06 -2.9300631e-06 4.6669817e-05 -5.2883459e-05 -410.50061 0 51000 -410.50061 -410.50061 1.0319924e-07 3.1828702e-06 -3.5241209e-06 6.5084842e-07 -410.50061 0 51100 -410.50061 -410.50061 6.2447886e-08 7.5196231e-08 7.7685803e-08 3.4461625e-08 -410.50061 0 51110 -410.50061 -410.50061 6.1832293e-09 4.2687937e-09 1.0351271e-08 3.9296235e-09 -410.50061 0 Loop time of 0.629663 on 1 procs for 806 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 = -410.500587459 -410.500606387 -410.500606387 Force two-norm initial, final = 0.0895369 1.03156e-11 Force max component initial, final = 0.0534553 8.85005e-12 Final line search alpha, max atom move = 1 8.85005e-12 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54618 | 0.54618 | 0.54618 | 0.0 | 86.74 Neigh | 0.0029848 | 0.0029848 | 0.0029848 | 0.0 | 0.47 Comm | 0.01903 | 0.01903 | 0.01903 | 0.0 | 3.02 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.03 Modify | 0.00078344 | 0.00078344 | 0.00078344 | 0.0 | 0.12 Other | | 0.06053 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51110 -410.5044 -410.5044 -19.337985 58.884968 -63.06197 -53.836954 -410.5044 0 51200 -410.50442 -410.50442 0.26590483 -0.64238528 0.049018613 1.3910812 -410.50442 0 51300 -410.50442 -410.50442 0.075242917 -0.054081934 0.10760781 0.17220288 -410.50442 0 51400 -410.50442 -410.50442 0.070122808 0.1112018 0.10613134 -0.0069647195 -410.50442 0 51500 -410.50442 -410.50442 0.002836862 0.0066960134 0.0086033875 -0.006788815 -410.50442 0 51572 -410.50442 -410.50442 -3.6888636e-06 -1.8198563e-06 -4.2343649e-06 -5.0123697e-06 -410.50442 0 Loop time of 0.367531 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 = -410.504400345 -410.504417034 -410.504417034 Force two-norm initial, final = 0.088053 2.46671e-08 Force max component initial, final = 0.0539141 5.6838e-09 Final line search alpha, max atom move = 1 5.6838e-09 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31667 | 0.31667 | 0.31667 | 0.0 | 86.16 Neigh | 0.0031741 | 0.0031741 | 0.0031741 | 0.0 | 0.86 Comm | 0.011333 | 0.011333 | 0.011333 | 0.0 | 3.08 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00041747 | 0.00041747 | 0.00041747 | 0.0 | 0.11 Other | | 0.03587 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51572 -410.50788 -410.50788 -17.47391 59.89761 -63.500811 -48.818528 -410.50788 0 51600 -410.50789 -410.50789 -0.57915561 -0.52943386 -0.78513677 -0.42289621 -410.50789 0 51700 -410.50789 -410.50789 0.0082593244 0.07348773 -0.11521405 0.066504294 -410.50789 0 51800 -410.50789 -410.50789 0.0082094232 0.0073959968 0.0084769785 0.0087552942 -410.50789 0 51900 -410.50789 -410.50789 0.00032548841 -0.00017880567 0.00058520788 0.00057006303 -410.50789 0 52000 -410.50789 -410.50789 2.6853704e-06 2.5607279e-06 2.5160152e-06 2.9793679e-06 -410.50789 0 52100 -410.50789 -410.50789 8.695457e-09 -8.9226458e-08 6.1325781e-08 5.3987049e-08 -410.50789 0 52200 -410.50789 -410.50789 3.3760533e-08 3.3818445e-08 3.8109162e-08 2.935399e-08 -410.50789 0 52266 -410.50789 -410.50789 -1.1996883e-09 1.3268431e-08 -6.7738963e-09 -1.0093599e-08 -410.50789 0 Loop time of 0.550226 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 = -410.507877777 -410.507892212 -410.507892212 Force two-norm initial, final = 0.0864463 1.76244e-11 Force max component initial, final = 0.0542884 1.13427e-11 Final line search alpha, max atom move = 1 1.13427e-11 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47671 | 0.47671 | 0.47671 | 0.0 | 86.64 Neigh | 0.0018272 | 0.0018272 | 0.0018272 | 0.0 | 0.33 Comm | 0.016662 | 0.016662 | 0.016662 | 0.0 | 3.03 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.12 Other | | 0.05424 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 52266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52266 -410.51098 -410.51098 -15.474063 60.793102 -63.837472 -43.377819 -410.51098 0 52300 -410.511 -410.511 1.4043928 -1.4258927 1.3088851 4.3301859 -410.511 0 52400 -410.511 -410.511 0.0015784431 -0.12462444 -0.29563534 0.42499511 -410.511 0 52500 -410.511 -410.511 2.9912029e-05 0.0002007656 7.7606881e-05 -0.00018863639 -410.511 0 52600 -410.511 -410.511 -6.1572833e-06 -7.1041055e-06 -2.5261269e-06 -8.8416177e-06 -410.511 0 52700 -410.511 -410.511 -6.2837185e-08 7.7835754e-08 -1.4791812e-07 -1.1842919e-07 -410.511 0 52790 -410.511 -410.511 3.9922067e-08 5.2971621e-08 5.6118438e-08 1.067614e-08 -410.511 0 Loop time of 0.408422 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 = -410.510984976 -410.510997208 -410.510997208 Force two-norm initial, final = 0.0847651 6.67412e-11 Force max component initial, final = 0.0545754 4.79779e-11 Final line search alpha, max atom move = 1 4.79779e-11 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35269 | 0.35269 | 0.35269 | 0.0 | 86.35 Neigh | 0.0032983 | 0.0032983 | 0.0032983 | 0.0 | 0.81 Comm | 0.012456 | 0.012456 | 0.012456 | 0.0 | 3.05 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.12 Other | | 0.0394 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 52790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52790 -410.51369 -410.51369 -13.34313 61.56439 -64.068499 -37.525281 -410.51369 0 52800 -410.5137 -410.5137 0.9720441 0.60810458 3.378022 -1.0699943 -410.5137 0 52900 -410.5137 -410.5137 0.0030790886 0.014140698 0.056900064 -0.061803496 -410.5137 0 53000 -410.5137 -410.5137 0.0073018118 -0.028262162 0.0033889194 0.046778678 -410.5137 0 53100 -410.5137 -410.5137 0.0026651798 0.0057747619 0.014463421 -0.012242643 -410.5137 0 53200 -410.5137 -410.5137 -1.3353961e-05 8.9715624e-05 7.4993546e-05 -0.00020477105 -410.5137 0 53215 -410.5137 -410.5137 3.5487044e-05 -9.9400049e-06 4.8001682e-05 6.8399455e-05 -410.5137 0 Loop time of 0.332037 on 1 procs for 425 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 = -410.513687529 -410.513697673 -410.513697673 Force two-norm initial, final = 0.0830651 8.15351e-08 Force max component initial, final = 0.0547722 5.84753e-08 Final line search alpha, max atom move = 1 5.84753e-08 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28623 | 0.28623 | 0.28623 | 0.0 | 86.21 Neigh | 0.0031872 | 0.0031872 | 0.0031872 | 0.0 | 0.96 Comm | 0.010076 | 0.010076 | 0.010076 | 0.0 | 3.03 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.03 Modify | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.13 Other | | 0.03203 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53215 -410.51595 -410.51595 -11.086981 62.205124 -64.191134 -31.274935 -410.51595 0 53300 -410.51596 -410.51596 -0.16553895 -0.022808923 -0.021700118 -0.4521078 -410.51596 0 53400 -410.51596 -410.51596 -0.082569659 -0.39485548 -0.45844274 0.60558925 -410.51596 0 53500 -410.51596 -410.51596 0.043713504 0.060129652 0.050028423 0.020982436 -410.51596 0 53600 -410.51596 -410.51596 0.0052611794 0.038395383 -0.018831408 -0.0037804375 -410.51596 0 53617 -410.51596 -410.51596 0.0013579756 -0.00037111129 0.0040768639 0.00036817405 -410.51596 0 Loop time of 0.315645 on 1 procs for 402 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.515951655 -410.515959897 -410.515959897 Force two-norm initial, final = 0.0814117 6.85099e-06 Force max component initial, final = 0.0548764 3.48541e-06 Final line search alpha, max atom move = 1 3.48541e-06 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27308 | 0.27308 | 0.27308 | 0.0 | 86.51 Neigh | 0.0018239 | 0.0018239 | 0.0018239 | 0.0 | 0.58 Comm | 0.0095589 | 0.0095589 | 0.0095589 | 0.0 | 3.03 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00035834 | 0.00035834 | 0.00035834 | 0.0 | 0.11 Other | | 0.03075 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53617 -410.51774 -410.51774 -8.7109628 62.709206 -64.199409 -24.642685 -410.51774 0 53700 -410.51775 -410.51775 0.30692775 0.20463189 -0.92921818 1.6453696 -410.51775 0 53800 -410.51775 -410.51775 0.0015420425 0.0074146028 0.0017369424 -0.0045254177 -410.51775 0 53900 -410.51775 -410.51775 -9.9135937e-05 0.00022877114 -0.0023993906 0.0018732117 -410.51775 0 54000 -410.51775 -410.51775 -2.286642e-07 4.8239638e-06 4.8782124e-06 -1.0388169e-05 -410.51775 0 54100 -410.51775 -410.51775 5.2430303e-08 9.8716317e-09 5.1026054e-08 9.6393224e-08 -410.51775 0 54130 -410.51775 -410.51775 4.3580559e-09 9.9119156e-09 -8.3572261e-09 1.1519478e-08 -410.51775 0 Loop time of 0.410436 on 1 procs for 513 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.517744501 -410.517751104 -410.517751104 Force two-norm initial, final = 0.0798768 1.60613e-11 Force max component initial, final = 0.054883 9.84788e-12 Final line search alpha, max atom move = 1 9.84788e-12 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35584 | 0.35584 | 0.35584 | 0.0 | 86.70 Neigh | 0.0010679 | 0.0010679 | 0.0010679 | 0.0 | 0.26 Comm | 0.012396 | 0.012396 | 0.012396 | 0.0 | 3.02 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.12 Other | | 0.04056 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54130 -410.51903 -410.51903 -6.2249706 63.073609 -64.103408 -17.645113 -410.51903 0 54200 -410.51904 -410.51904 -0.55221625 -0.60783895 -0.45373773 -0.59507208 -410.51904 0 54300 -410.51904 -410.51904 0.2065263 0.22504323 0.17619364 0.21834204 -410.51904 0 54400 -410.51904 -410.51904 0.0022418958 0.027845126 -0.031631183 0.010511744 -410.51904 0 54500 -410.51904 -410.51904 -2.3973605e-05 0.00084093353 -0.00074546179 -0.00016739256 -410.51904 0 54600 -410.51904 -410.51904 1.0490015e-05 -2.7949269e-06 2.183383e-05 1.2431142e-05 -410.51904 0 54659 -410.51904 -410.51904 -1.089203e-09 -3.8120238e-09 3.0981693e-09 -2.5537545e-09 -410.51904 0 Loop time of 0.39931 on 1 procs for 529 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.519034438 -410.519039735 -410.519039735 Force two-norm initial, final = 0.0785495 5.50201e-12 Force max component initial, final = 0.0548005 3.25861e-12 Final line search alpha, max atom move = 1 3.25861e-12 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34703 | 0.34703 | 0.34703 | 0.0 | 86.91 Neigh | 0.001087 | 0.001087 | 0.001087 | 0.0 | 0.27 Comm | 0.012164 | 0.012164 | 0.012164 | 0.0 | 3.05 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.12 Other | | 0.03843 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54659 -410.51979 -410.51979 -3.6324532 63.292873 -63.889277 -10.300955 -410.51979 0 54700 -410.5198 -410.5198 -0.27157445 -0.086178093 0.063232476 -0.79177773 -410.5198 0 54800 -410.5198 -410.5198 0.0011084514 -0.12034692 0.10102241 0.022649863 -410.5198 0 54900 -410.5198 -410.5198 0.00013682963 -0.0011797649 0.0077269521 -0.0061366983 -410.5198 0 55000 -410.5198 -410.5198 -0.00015218523 0.0011321861 -9.7536104e-05 -0.0014912057 -410.5198 0 55100 -410.5198 -410.5198 9.3135475e-08 1.6296007e-07 -2.0155673e-08 1.3660203e-07 -410.5198 0 55161 -410.5198 -410.5198 3.3440259e-11 2.859412e-09 5.8880695e-09 -8.6471607e-09 -410.5198 0 Loop time of 0.392083 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 = -410.519791346 -410.519795748 -410.519795748 Force two-norm initial, final = 0.0775092 1.12831e-11 Force max component initial, final = 0.0546172 7.39224e-12 Final line search alpha, max atom move = 1 7.39224e-12 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33922 | 0.33922 | 0.33922 | 0.0 | 86.52 Neigh | 0.0021598 | 0.0021598 | 0.0021598 | 0.0 | 0.55 Comm | 0.011988 | 0.011988 | 0.011988 | 0.0 | 3.06 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.03 Modify | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.11 Other | | 0.03817 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55161 -410.51999 -410.51999 -0.94289779 63.364181 -63.56055 -2.6323247 -410.51999 0 55200 -410.51999 -410.51999 -0.91305105 1.2021914 -1.1240832 -2.8172613 -410.51999 0 55300 -410.51999 -410.51999 -0.36404462 0.0012162622 -0.33737142 -0.7559787 -410.51999 0 55400 -410.51999 -410.51999 -0.074602101 -0.19175317 -0.043939166 0.011886035 -410.51999 0 55500 -410.51999 -410.51999 -0.016233892 -0.0016797795 0.0010095816 -0.048031478 -410.51999 0 55600 -410.51999 -410.51999 1.0023937e-05 0.00061277291 -0.00053806578 -4.4635309e-05 -410.51999 0 55700 -410.51999 -410.51999 1.2756789e-08 -5.1895552e-07 6.9986648e-07 -1.4264059e-07 -410.51999 0 55800 -410.51999 -410.51999 -3.8415487e-09 -9.9985711e-09 -3.1337738e-09 1.6076987e-09 -410.51999 0 55847 -410.51999 -410.51999 -6.8964424e-09 -6.6025402e-09 -6.4185381e-09 -7.6682489e-09 -410.51999 0 Loop time of 0.523915 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 = -410.519986922 -410.519990917 -410.519990917 Force two-norm initial, final = 0.0768482 1.19141e-11 Force max component initial, final = 0.054336 6.55536e-12 Final line search alpha, max atom move = 1 6.55536e-12 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4558 | 0.4558 | 0.4558 | 0.0 | 87.00 Neigh | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.14 Comm | 0.015777 | 0.015777 | 0.015777 | 0.0 | 3.01 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.12 Other | | 0.05082 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55847 -410.5197 -410.5197 1.0221638 -62.081328 61.983162 3.1646573 -410.5197 0 55900 -410.5197 -410.5197 -0.20405031 -0.30251319 -0.2410781 -0.068559631 -410.5197 0 56000 -410.5197 -410.5197 -0.17046599 -0.43854556 0.16355759 -0.23640999 -410.5197 0 56100 -410.5197 -410.5197 -0.044600911 -0.01739167 -0.13527951 0.018868444 -410.5197 0 56200 -410.5197 -410.5197 2.5094969e-05 0.00019577971 0.00022134668 -0.00034184148 -410.5197 0 56300 -410.5197 -410.5197 2.6681067e-06 4.2563702e-06 4.2998143e-06 -5.5186441e-07 -410.5197 0 56368 -410.5197 -410.5197 -7.3915093e-09 -1.6729864e-08 -1.3058949e-09 -4.1387687e-09 -410.5197 0 Loop time of 0.403574 on 1 procs for 521 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.519701267 -410.519704811 -410.519704811 Force two-norm initial, final = 0.075123 1.95625e-11 Force max component initial, final = 0.0530714 1.43026e-11 Final line search alpha, max atom move = 1 1.43026e-11 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35149 | 0.35149 | 0.35149 | 0.0 | 87.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012228 | 0.012228 | 0.012228 | 0.0 | 3.03 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.11 Other | | 0.03932 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56368 -410.51884 -410.51884 3.0556186 -62.542222 62.212657 9.4964213 -410.51884 0 56400 -410.51885 -410.51885 -0.61475875 0.051332935 -0.98005031 -0.91555886 -410.51885 0 56500 -410.51885 -410.51885 -0.37561849 -0.50734112 -0.55235018 -0.067164181 -410.51885 0 56600 -410.51885 -410.51885 -0.20332405 -0.18112519 -0.33562606 -0.09322088 -410.51885 0 56700 -410.51885 -410.51885 -0.22899461 -0.12368596 -0.17874247 -0.3845554 -410.51885 0 56800 -410.51885 -410.51885 -5.4366873e-05 0.00037714438 -4.2568051e-05 -0.00049767695 -410.51885 0 56900 -410.51885 -410.51885 -5.213191e-05 -0.00015079828 1.6074912e-05 -2.1672359e-05 -410.51885 0 57000 -410.51885 -410.51885 -4.7475008e-07 -3.0046585e-07 -6.5544992e-07 -4.6833448e-07 -410.51885 0 57098 -410.51885 -410.51885 2.6014954e-09 6.3087286e-09 4.5631862e-09 -3.0674285e-09 -410.51885 0 Loop time of 0.559728 on 1 procs for 730 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.518844469 -410.518848422 -410.518848422 Force two-norm initial, final = 0.0759663 9.98433e-12 Force max component initial, final = 0.0534655 5.39345e-12 Final line search alpha, max atom move = 1 5.39345e-12 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48785 | 0.48785 | 0.48785 | 0.0 | 87.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01664 | 0.01664 | 0.01664 | 0.0 | 2.97 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.12 Other | | 0.05446 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57098 -410.51744 -410.51744 4.9972129 -62.871904 62.34056 15.522983 -410.51744 0 57100 -410.51745 -410.51745 0.242769 3.6729619 -0.82379212 -2.1208628 -410.51745 0 57200 -410.51745 -410.51745 0.35413273 0.87138691 0.54103205 -0.35002076 -410.51745 0 57300 -410.51745 -410.51745 0.37052591 0.19374536 0.50196989 0.41586249 -410.51745 0 57400 -410.51745 -410.51745 0.21940164 0.1895097 0.13102466 0.33767054 -410.51745 0 57500 -410.51745 -410.51745 0.066000623 0.016230317 0.11152738 0.070244174 -410.51745 0 57600 -410.51745 -410.51745 5.8384513e-05 5.401927e-05 5.5188167e-05 6.5946101e-05 -410.51745 0 57700 -410.51745 -410.51745 -6.9352276e-07 -6.6430162e-07 -9.3312977e-07 -4.8313688e-07 -410.51745 0 57709 -410.51745 -410.51745 -1.0317221e-07 4.3459299e-08 -1.8621815e-07 -1.6675778e-07 -410.51745 0 Loop time of 0.438932 on 1 procs for 611 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.517443846 -410.517448586 -410.517448586 Force two-norm initial, final = 0.0770398 2.20866e-10 Force max component initial, final = 0.0537475 1.59185e-10 Final line search alpha, max atom move = 1 1.59185e-10 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3835 | 0.3835 | 0.3835 | 0.0 | 87.37 Neigh | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.17 Comm | 0.01326 | 0.01326 | 0.01326 | 0.0 | 3.02 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.03 Modify | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.12 Other | | 0.04081 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 57709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57709 -410.51553 -410.51553 6.8427928 -63.069889 62.366904 21.231363 -410.51553 0 57800 -410.51553 -410.51553 -0.42640008 -0.32187188 -0.50463067 -0.4526977 -410.51553 0 57900 -410.51553 -410.51553 -0.10661348 -0.22380062 0.0083942676 -0.1044341 -410.51553 0 58000 -410.51553 -410.51553 -0.12731925 -0.25365831 -0.19902121 0.070721766 -410.51553 0 58100 -410.51553 -410.51553 -0.0032566367 0.021089598 -0.022999128 -0.0078603806 -410.51553 0 58200 -410.51553 -410.51553 -1.5219509e-07 -1.2503732e-06 -1.183477e-06 1.9772649e-06 -410.51553 0 58300 -410.51553 -410.51553 3.1328631e-08 -8.8445128e-09 3.1381996e-08 7.1448409e-08 -410.51553 0 58301 -410.51553 -410.51553 -3.7575037e-08 -8.4983045e-08 -3.0613075e-08 2.8710099e-09 -410.51553 0 Loop time of 0.444499 on 1 procs for 592 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 = -410.515527733 -410.515533573 -410.515533573 Force two-norm initial, final = 0.0782716 7.75585e-11 Force max component initial, final = 0.0539169 7.26544e-11 Final line search alpha, max atom move = 1 7.26544e-11 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38814 | 0.38814 | 0.38814 | 0.0 | 87.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013458 | 0.013458 | 0.013458 | 0.0 | 3.03 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.03 Modify | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.12 Other | | 0.04225 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58301 -410.51313 -410.51313 8.5904378 -63.135175 62.292897 26.613591 -410.51313 0 58400 -410.51313 -410.51313 0.39490249 0.46076375 0.12930627 0.59463746 -410.51313 0 58500 -410.51313 -410.51313 0.06767022 0.086880775 0.023905649 0.092224236 -410.51313 0 58600 -410.51313 -410.51313 0.027889999 0.069129632 -0.0038858814 0.018426248 -410.51313 0 58700 -410.51313 -410.51313 0.011100765 0.011466712 0.0094254784 0.012410104 -410.51313 0 58800 -410.51313 -410.51313 1.0957463e-06 1.3497957e-06 1.2318104e-06 7.0563266e-07 -410.51313 0 58823 -410.51313 -410.51313 2.8049396e-07 3.8670055e-07 2.3692293e-07 2.178584e-07 -410.51313 0 Loop time of 0.403927 on 1 procs for 522 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.513125662 -410.513132854 -410.513132854 Force two-norm initial, final = 0.0795958 4.66638e-10 Force max component initial, final = 0.053973 3.30604e-10 Final line search alpha, max atom move = 1 3.30604e-10 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35081 | 0.35081 | 0.35081 | 0.0 | 86.85 Neigh | 0.0014229 | 0.0014229 | 0.0014229 | 0.0 | 0.35 Comm | 0.012282 | 0.012282 | 0.012282 | 0.0 | 3.04 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.02 Modify | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.11 Other | | 0.03887 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 58823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58823 -410.51027 -410.51027 10.239927 -63.066304 62.120186 31.6659 -410.51027 0 58900 -410.51028 -410.51028 -0.39490885 0.34175266 -0.12130791 -1.4051713 -410.51028 0 59000 -410.51028 -410.51028 0.48426714 0.55998748 0.19496254 0.69785141 -410.51028 0 59100 -410.51028 -410.51028 -0.32565865 -0.67891527 -0.20499361 -0.093067075 -410.51028 0 59200 -410.51028 -410.51028 -0.034708174 -0.055465575 -0.010631299 -0.038027648 -410.51028 0 59228 -410.51028 -410.51028 -0.0077641933 -0.0091382313 -0.0065802635 -0.0075740851 -410.51028 0 Loop time of 0.281189 on 1 procs for 405 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.510268127 -410.510276861 -410.510276861 Force two-norm initial, final = 0.0809535 1.73455e-05 Force max component initial, final = 0.0539145 7.81265e-06 Final line search alpha, max atom move = 1 7.81265e-06 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24592 | 0.24592 | 0.24592 | 0.0 | 87.46 Neigh | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 0.26 Comm | 0.0084572 | 0.0084572 | 0.0084572 | 0.0 | 3.01 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.12 Other | | 0.0257 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 59228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59228 -410.50699 -410.50699 11.780752 -62.873592 61.843255 36.372594 -410.50699 0 59300 -410.507 -410.507 0.15320353 0.25482751 -0.91818775 1.1229708 -410.507 0 59400 -410.507 -410.507 0.053943877 0.09669862 0.18812627 -0.12299326 -410.507 0 59500 -410.507 -410.507 -0.00070556687 -0.0021252447 0.010009751 -0.010001207 -410.507 0 59600 -410.507 -410.507 -0.00098219584 -0.001380347 -0.0006959334 -0.00087030711 -410.507 0 59700 -410.507 -410.507 -1.7673175e-08 1.3681251e-07 3.5239219e-08 -2.2507125e-07 -410.507 0 59756 -410.507 -410.507 -1.0359924e-08 -9.0865809e-09 -1.1686492e-08 -1.0306698e-08 -410.507 0 Loop time of 0.389972 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 = -410.506986355 -410.506996764 -410.506996764 Force two-norm initial, final = 0.0822919 1.63141e-11 Force max component initial, final = 0.0537502 9.99033e-12 Final line search alpha, max atom move = 1 9.99033e-12 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3406 | 0.3406 | 0.3406 | 0.0 | 87.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011719 | 0.011719 | 0.011719 | 0.0 | 3.01 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.11 Other | | 0.03712 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59756 -410.50331 -410.50331 13.23676 -62.528928 61.48363 40.755578 -410.50331 0 59800 -410.50332 -410.50332 -0.080804756 -0.12297139 0.34008048 -0.45952336 -410.50332 0 59900 -410.50332 -410.50332 0.0012322076 0.0073517796 0.0053077695 -0.0089629264 -410.50332 0 60000 -410.50332 -410.50332 0.00037339446 0.00096125432 0.00041276864 -0.00025383958 -410.50332 0 60044 -410.50332 -410.50332 6.6597963e-06 1.3293248e-05 6.2622992e-06 4.2384184e-07 -410.50332 0 Loop time of 0.218586 on 1 procs for 288 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 = -410.503312096 -410.503324258 -410.503324258 Force two-norm initial, final = 0.083568 2.44252e-08 Force max component initial, final = 0.053456 1.13652e-08 Final line search alpha, max atom move = 1 1.13652e-08 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18986 | 0.18986 | 0.18986 | 0.0 | 86.86 Neigh | 0.001085 | 0.001085 | 0.001085 | 0.0 | 0.50 Comm | 0.0065534 | 0.0065534 | 0.0065534 | 0.0 | 3.00 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.03 Modify | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.11 Other | | 0.02079 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 60044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60044 -410.49928 -410.49928 14.58658 -62.05927 61.024932 44.794077 -410.49928 0 60100 -410.49929 -410.49929 -1.6704315 -3.3596569 -1.9471757 0.29553814 -410.49929 0 60200 -410.49929 -410.49929 -0.22332882 -0.0061987802 -0.19852083 -0.46526684 -410.49929 0 60300 -410.49929 -410.49929 -0.07996981 -0.17224896 0.083776133 -0.1514366 -410.49929 0 60400 -410.49929 -410.49929 -0.00072595061 0.01657893 0.012541854 -0.031298636 -410.49929 0 60500 -410.49929 -410.49929 -3.7336013e-06 -1.8049408e-06 -1.0797332e-05 1.4014686e-06 -410.49929 0 60578 -410.49929 -410.49929 -3.8919721e-09 -1.1459569e-08 -2.3838031e-09 2.1674557e-09 -410.49929 0 Loop time of 0.420223 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 = -410.499277418 -410.499291363 -410.499291363 Force two-norm initial, final = 0.0847446 1.11523e-11 Force max component initial, final = 0.0530551 9.79756e-12 Final line search alpha, max atom move = 1 9.79756e-12 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36476 | 0.36476 | 0.36476 | 0.0 | 86.80 Neigh | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.17 Comm | 0.012831 | 0.012831 | 0.012831 | 0.0 | 3.05 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.03 Modify | 0.00049424 | 0.00049424 | 0.00049424 | 0.0 | 0.12 Other | | 0.0413 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 60578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60578 -410.49491 -410.49491 15.837869 -61.457211 60.476086 48.494733 -410.49491 0 60600 -410.49493 -410.49493 3.42004 1.7889868 4.8185527 3.6525807 -410.49493 0 60700 -410.49493 -410.49493 0.054648431 0.057872881 0.069260886 0.036811527 -410.49493 0 60800 -410.49493 -410.49493 0.0055182856 0.0053689628 0.0092292171 0.0019566769 -410.49493 0 60900 -410.49493 -410.49493 1.6543185e-06 3.0891324e-06 4.1186845e-06 -2.2448613e-06 -410.49493 0 61000 -410.49493 -410.49493 7.9935095e-09 1.8645614e-08 -4.3407741e-10 5.768992e-09 -410.49493 0 61039 -410.49493 -410.49493 4.1613275e-09 6.507387e-09 3.3974702e-09 2.5791253e-09 -410.49493 0 Loop time of 0.351242 on 1 procs for 461 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.494914519 -410.494930229 -410.494930229 Force two-norm initial, final = 0.0857916 7.52847e-12 Force max component initial, final = 0.052541 5.56367e-12 Final line search alpha, max atom move = 1 5.56367e-12 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30557 | 0.30557 | 0.30557 | 0.0 | 87.00 Neigh | 0.00093007 | 0.00093007 | 0.00093007 | 0.0 | 0.26 Comm | 0.010575 | 0.010575 | 0.010575 | 0.0 | 3.01 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.03 Modify | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.13 Other | | 0.03364 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 61039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61039 -410.49026 -410.49026 16.99147 -60.723956 59.839412 51.858954 -410.49026 0 61100 -410.49027 -410.49027 -1.1806338 -1.4081148 -1.2160731 -0.91771336 -410.49027 0 61200 -410.49027 -410.49027 -0.1993511 -0.33317513 -0.12605494 -0.13882322 -410.49027 0 61300 -410.49027 -410.49027 -0.0023833267 -0.0039661544 -0.0022552121 -0.00092861356 -410.49027 0 61400 -410.49027 -410.49027 9.6883334e-05 9.8764014e-05 9.4648537e-05 9.7237452e-05 -410.49027 0 61500 -410.49027 -410.49027 -4.3042929e-08 1.9699758e-08 -1.0283589e-07 -4.5992658e-08 -410.49027 0 61541 -410.49027 -410.49027 2.1041905e-09 -2.5739775e-10 -3.508625e-09 1.0078594e-08 -410.49027 0 Loop time of 0.391305 on 1 procs for 502 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.490255546 -410.490272967 -410.490272967 Force two-norm initial, final = 0.0866841 1.2231e-11 Force max component initial, final = 0.0519147 8.61637e-12 Final line search alpha, max atom move = 1 8.61637e-12 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33951 | 0.33951 | 0.33951 | 0.0 | 86.76 Neigh | 0.0014307 | 0.0014307 | 0.0014307 | 0.0 | 0.37 Comm | 0.011884 | 0.011884 | 0.011884 | 0.0 | 3.04 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00047731 | 0.00047731 | 0.00047731 | 0.0 | 0.12 Other | | 0.03791 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61541 -410.48533 -410.48533 18.048489 -59.860961 59.118102 54.888327 -410.48533 0 61600 -410.48535 -410.48535 0.63776705 3.5900331 -2.0208742 0.34414224 -410.48535 0 61700 -410.48535 -410.48535 0.040236902 0.023430251 0.042062559 0.055217896 -410.48535 0 61800 -410.48535 -410.48535 7.1234035e-05 0.00071869123 -0.00022286979 -0.00028211933 -410.48535 0 61900 -410.48535 -410.48535 1.0868723e-07 8.5641428e-07 2.9854244e-07 -8.2889504e-07 -410.48535 0 62000 -410.48535 -410.48535 -4.0880607e-09 -2.081153e-08 4.0914248e-09 4.455923e-09 -410.48535 0 62018 -410.48535 -410.48535 4.2467318e-09 5.7892323e-09 6.1242732e-09 8.2669e-10 -410.48535 0 Loop time of 0.367508 on 1 procs for 477 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.485332449 -410.485351485 -410.485351485 Force two-norm initial, final = 0.0874018 9.56196e-12 Force max component initial, final = 0.0511776 5.23577e-12 Final line search alpha, max atom move = 1 5.23577e-12 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3175 | 0.3175 | 0.3175 | 0.0 | 86.39 Neigh | 0.003247 | 0.003247 | 0.003247 | 0.0 | 0.88 Comm | 0.011066 | 0.011066 | 0.011066 | 0.0 | 3.01 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.03 Modify | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.12 Other | | 0.03517 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62018 -410.48018 -410.48018 19.011795 -58.870836 58.316762 57.58946 -410.48018 0 62100 -410.4802 -410.4802 0.23418773 -0.72807797 -0.33787942 1.7685206 -410.4802 0 62200 -410.4802 -410.4802 0.00021571559 0.00074487088 -0.0013226151 0.001224891 -410.4802 0 62300 -410.4802 -410.4802 4.3468461e-06 3.9105219e-06 4.9403592e-05 -4.0273576e-05 -410.4802 0 62400 -410.4802 -410.4802 -2.4922967e-06 -5.0922915e-06 -1.0861666e-06 -1.2984319e-06 -410.4802 0 62500 -410.4802 -410.4802 -1.2920709e-09 2.0293353e-08 -5.6470427e-09 -1.8522523e-08 -410.4802 0 62511 -410.4802 -410.4802 -4.4237507e-11 -1.1652998e-08 8.940102e-09 2.580184e-09 -410.4802 0 Loop time of 0.400767 on 1 procs for 493 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.480176811 -410.480197344 -410.480197344 Force two-norm initial, final = 0.0879322 1.58802e-11 Force max component initial, final = 0.0503319 9.96346e-12 Final line search alpha, max atom move = 1 9.96346e-12 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34492 | 0.34492 | 0.34492 | 0.0 | 86.06 Neigh | 0.0035794 | 0.0035794 | 0.0035794 | 0.0 | 0.89 Comm | 0.012307 | 0.012307 | 0.012307 | 0.0 | 3.07 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.12 Other | | 0.03939 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62511 -410.47482 -410.47482 19.87991 -57.757417 57.436932 59.960214 -410.47482 0 62600 -410.47484 -410.47484 0.31270776 0.41830728 0.33276204 0.18705396 -410.47484 0 62700 -410.47484 -410.47484 0.29389058 -0.068920089 0.46251873 0.48807309 -410.47484 0 62800 -410.47484 -410.47484 0.014555713 0.021366213 0.015853634 0.0064472908 -410.47484 0 62900 -410.47484 -410.47484 5.2014898e-05 -6.8990816e-05 -1.4920431e-05 0.00023995594 -410.47484 0 62985 -410.47484 -410.47484 -1.2092634e-07 -3.4384089e-07 4.4185224e-07 -4.6079035e-07 -410.47484 0 Loop time of 0.361376 on 1 procs for 474 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.474819739 -410.47484162 -410.47484162 Force two-norm initial, final = 0.0882602 8.4795e-09 Force max component initial, final = 0.051264 1.80515e-09 Final line search alpha, max atom move = 1 1.80515e-09 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3121 | 0.3121 | 0.3121 | 0.0 | 86.36 Neigh | 0.0032592 | 0.0032592 | 0.0032592 | 0.0 | 0.90 Comm | 0.011104 | 0.011104 | 0.011104 | 0.0 | 3.07 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.11 Other | | 0.03444 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 8 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62985 -410.46929 -410.46929 20.658729 -56.513956 56.483512 62.006632 -410.46929 0 63000 -410.46931 -410.46931 0.18701622 -2.451442 9.2903424 -6.2778518 -410.46931 0 63100 -410.46931 -410.46931 0.096926053 0.072275007 0.1060784 0.11242476 -410.46931 0 63200 -410.46931 -410.46931 -0.000552435 -0.00065964826 -0.0011660786 0.00016842186 -410.46931 0 63300 -410.46931 -410.46931 1.2966892e-06 3.7647793e-06 -1.5242208e-05 1.5367496e-05 -410.46931 0 63359 -410.46931 -410.46931 -9.6642164e-09 1.0890966e-07 5.0216472e-07 -6.4006703e-07 -410.46931 0 Loop time of 0.296349 on 1 procs for 374 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.469291725 -410.469314788 -410.469314788 Force two-norm initial, final = 0.0883743 7.0368e-10 Force max component initial, final = 0.0530144 5.47236e-10 Final line search alpha, max atom move = 1 5.47236e-10 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25435 | 0.25435 | 0.25435 | 0.0 | 85.83 Neigh | 0.0040019 | 0.0040019 | 0.0040019 | 0.0 | 1.35 Comm | 0.0091333 | 0.0091333 | 0.0091333 | 0.0 | 3.08 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.11 Other | | 0.02846 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63359 -410.46362 -410.46362 21.37635 -55.082099 55.464788 63.746361 -410.46362 0 63400 -410.46365 -410.46365 1.7847566 2.2954401 0.89552303 2.1633066 -410.46365 0 63500 -410.46365 -410.46365 0.1788471 0.12101347 0.44997232 -0.03444448 -410.46365 0 63600 -410.46365 -410.46365 0.012038799 0.029640073 0.0015577818 0.0049185426 -410.46365 0 63700 -410.46365 -410.46365 8.5902257e-05 8.9788031e-05 4.1169879e-05 0.00012674886 -410.46365 0 63800 -410.46365 -410.46365 5.3544753e-09 -4.0682973e-08 1.4206077e-08 4.2540322e-08 -410.46365 0 63900 -410.46365 -410.46365 3.8140089e-08 2.1367e-08 7.9702244e-08 1.3351023e-08 -410.46365 0 63960 -410.46365 -410.46365 3.0920413e-09 8.8930157e-09 2.6402346e-09 -2.2571263e-09 -410.46365 0 Loop time of 0.453123 on 1 procs for 601 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.463622456 -410.463646523 -410.463646523 Force two-norm initial, final = 0.0882504 8.584e-12 Force max component initial, final = 0.0545028 7.60398e-12 Final line search alpha, max atom move = 1 7.60398e-12 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.391 | 0.391 | 0.391 | 0.0 | 86.29 Neigh | 0.0047028 | 0.0047028 | 0.0047028 | 0.0 | 1.04 Comm | 0.013961 | 0.013961 | 0.013961 | 0.0 | 3.08 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.11 Other | | 0.04286 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 63960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63960 -410.45784 -410.45784 22.039866 -53.449352 54.385249 65.183701 -410.45784 0 64000 -410.45786 -410.45786 0.50528847 0.31553814 0.70669011 0.49363718 -410.45786 0 64100 -410.45787 -410.45787 0.11887278 0.22821363 0.074252189 0.054152515 -410.45787 0 64200 -410.45787 -410.45787 0.098014125 0.13037011 -0.0066681321 0.1703404 -410.45787 0 64300 -410.45787 -410.45787 0.015371848 0.01004 0.028381803 0.0076937396 -410.45787 0 64333 -410.45787 -410.45787 3.974425e-05 0.00017767123 -0.0001481281 8.9689627e-05 -410.45787 0 Loop time of 0.288 on 1 procs for 373 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.457840608 -410.457865495 -410.457865495 Force two-norm initial, final = 0.0878804 3.18924e-06 Force max component initial, final = 0.0557326 8.91172e-07 Final line search alpha, max atom move = 1 8.91172e-07 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24739 | 0.24739 | 0.24739 | 0.0 | 85.90 Neigh | 0.0040581 | 0.0040581 | 0.0040581 | 0.0 | 1.41 Comm | 0.0089037 | 0.0089037 | 0.0089037 | 0.0 | 3.09 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.03 Modify | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 0.11 Other | | 0.02723 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 64333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64333 -410.45197 -410.45197 22.647669 -51.625768 53.247635 66.321141 -410.45197 0 64400 -410.452 -410.452 5.1847966 1.6689244 6.7878058 7.0976598 -410.452 0 64482 -410.452 -410.452 0.062356479 0.08787998 0.049875956 0.049313501 -410.452 0 Loop time of 0.114416 on 1 procs for 149 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 = -410.451973779 -410.451999285 -410.451999285 Force two-norm initial, final = 0.0872661 9.66227e-05 Force max component initial, final = 0.0567061 7.51443e-05 Final line search alpha, max atom move = 1 7.51443e-05 Iterations, force evaluations = 149 298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.096686 | 0.096686 | 0.096686 | 0.0 | 84.50 Neigh | 0.0036378 | 0.0036378 | 0.0036378 | 0.0 | 3.18 Comm | 0.003592 | 0.003592 | 0.003592 | 0.0 | 3.14 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.12 Other | | 0.01035 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 64482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64482 -410.44605 -410.44605 23.279806 -49.491678 52.109586 67.221511 -410.44605 0 64500 -410.44607 -410.44607 -5.6040857 -19.684139 15.912592 -13.04071 -410.44607 0 64600 -410.44607 -410.44607 -0.0036230741 -0.012038483 -0.038967914 0.040137174 -410.44607 0 64700 -410.44607 -410.44607 -0.067233461 -0.055567155 -0.067409849 -0.078723378 -410.44607 0 64800 -410.44607 -410.44607 5.2967261e-05 0.00061529892 -0.00026708963 -0.0001893075 -410.44607 0 64900 -410.44607 -410.44607 6.5809652e-08 -2.2903633e-07 3.6964038e-07 5.682491e-08 -410.44607 0 64908 -410.44607 -410.44607 -4.7368908e-08 -5.4091976e-08 -4.1505943e-08 -4.6508805e-08 -410.44607 0 Loop time of 0.337511 on 1 procs for 426 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.446048378 -410.446074299 -410.446074299 Force two-norm initial, final = 0.0864165 9.29631e-11 Force max component initial, final = 0.057477 4.62537e-11 Final line search alpha, max atom move = 1 4.62537e-11 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29094 | 0.29094 | 0.29094 | 0.0 | 86.20 Neigh | 0.0030568 | 0.0030568 | 0.0030568 | 0.0 | 0.91 Comm | 0.010459 | 0.010459 | 0.010459 | 0.0 | 3.10 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.11 Other | | 0.03258 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64908 -410.44009 -410.44009 23.76503 -47.281159 50.827387 67.74886 -410.44009 0 65000 -410.44012 -410.44012 1.2861479 2.9670345 -1.5823708 2.4737801 -410.44012 0 65100 -410.44012 -410.44012 0.63176089 1.0567483 0.73249153 0.10604281 -410.44012 0 65200 -410.44012 -410.44012 0.072011311 0.024615165 0.076079961 0.11533881 -410.44012 0 65300 -410.44012 -410.44012 0.0018610837 0.0021762392 0.0017246324 0.0016823796 -410.44012 0 65400 -410.44012 -410.44012 1.4086937e-06 -5.4073356e-07 -9.0405191e-07 5.6708665e-06 -410.44012 0 65498 -410.44012 -410.44012 -2.3756929e-08 -2.6710822e-08 -1.9585978e-08 -2.4973986e-08 -410.44012 0 Loop time of 0.469468 on 1 procs for 590 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 = -410.440089395 -410.440115591 -410.440115591 Force two-norm initial, final = 0.0852874 3.63235e-11 Force max component initial, final = 0.057929 2.28406e-11 Final line search alpha, max atom move = 1 2.28406e-11 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40384 | 0.40384 | 0.40384 | 0.0 | 86.02 Neigh | 0.0052912 | 0.0052912 | 0.0052912 | 0.0 | 1.13 Comm | 0.014613 | 0.014613 | 0.014613 | 0.0 | 3.11 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00059223 | 0.00059223 | 0.00059223 | 0.0 | 0.13 Other | | 0.04503 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 65498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65498 -410.43412 -410.43412 24.286277 -44.748275 49.553291 68.053815 -410.43412 0 65500 -410.43412 -410.43412 0.63643738 8.4587019 3.6702915 -10.219681 -410.43412 0 65600 -410.43415 -410.43415 -1.2635721 -0.55752321 -1.7032402 -1.5299528 -410.43415 0 65700 -410.43415 -410.43415 0.014243782 0.014303594 0.051411726 -0.022983973 -410.43415 0 65800 -410.43415 -410.43415 -4.6969266e-05 -4.2270899e-05 0.00019878411 -0.000297421 -410.43415 0 65900 -410.43415 -410.43415 1.743218e-07 3.9309045e-07 -4.9477221e-07 6.2464715e-07 -410.43415 0 66000 -410.43415 -410.43415 -9.8761804e-08 -4.5780425e-08 -1.678602e-07 -8.2644793e-08 -410.43415 0 66077 -410.43415 -410.43415 5.3087819e-10 -1.1159851e-09 1.6432549e-09 1.0653648e-09 -410.43415 0 Loop time of 0.469935 on 1 procs for 579 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 = -410.434120547 -410.434146808 -410.434146808 Force two-norm initial, final = 0.0839319 4.18467e-12 Force max component initial, final = 0.0581908 1.40509e-12 Final line search alpha, max atom move = 1 1.40509e-12 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40581 | 0.40581 | 0.40581 | 0.0 | 86.35 Neigh | 0.0031328 | 0.0031328 | 0.0031328 | 0.0 | 0.67 Comm | 0.014888 | 0.014888 | 0.014888 | 0.0 | 3.17 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 0.11 Other | | 0.04547 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66077 -410.42816 -410.42816 24.779582 -42.00006 48.24112 68.097684 -410.42816 0 66100 -410.42819 -410.42819 -2.4280089 -2.1405865 4.2384782 -9.3819182 -410.42819 0 66200 -410.42819 -410.42819 -0.045251907 -0.16490802 0.058751592 -0.029599294 -410.42819 0 66300 -410.42819 -410.42819 -0.022729027 -0.033898596 0.0029162005 -0.037204685 -410.42819 0 66400 -410.42819 -410.42819 -0.0014917147 -8.1246712e-05 0.004673507 -0.0090674043 -410.42819 0 66500 -410.42819 -410.42819 4.3835958e-07 3.4025654e-07 3.1533771e-07 6.594845e-07 -410.42819 0 66578 -410.42819 -410.42819 9.7709384e-09 1.3112675e-08 8.1491194e-09 8.0510211e-09 -410.42819 0 Loop time of 0.391064 on 1 procs for 501 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 = -410.428164046 -410.428190194 -410.428190194 Force two-norm initial, final = 0.0823552 1.74203e-11 Force max component initial, final = 0.0582294 1.12131e-11 Final line search alpha, max atom move = 1 1.12131e-11 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33706 | 0.33706 | 0.33706 | 0.0 | 86.19 Neigh | 0.0043218 | 0.0043218 | 0.0043218 | 0.0 | 1.11 Comm | 0.011878 | 0.011878 | 0.011878 | 0.0 | 3.04 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.03 Modify | 0.00045848 | 0.00045848 | 0.00045848 | 0.0 | 0.12 Other | | 0.03724 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3604 ave 3604 max 3604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 66578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66578 -410.42224 -410.42224 25.245878 -39.053439 46.894498 67.896574 -410.42224 0 66600 -410.42226 -410.42226 -6.1373886 -5.9033501 -2.1640527 -10.344763 -410.42226 0 66700 -410.42227 -410.42227 -0.028568828 0.005545454 0.26875745 -0.36000939 -410.42227 0 66800 -410.42227 -410.42227 -0.00051284444 -0.00024392136 -0.00064767837 -0.00064693359 -410.42227 0 66900 -410.42227 -410.42227 -6.2562915e-06 3.7548629e-05 -8.8302149e-05 3.1984646e-05 -410.42227 0 67000 -410.42227 -410.42227 -1.0546628e-07 -5.643633e-08 -1.1518899e-07 -1.4477351e-07 -410.42227 0 67064 -410.42227 -410.42227 -2.0441435e-09 -9.2166337e-09 -1.2114426e-08 1.5198629e-08 -410.42227 0 Loop time of 0.38557 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 = -410.422240726 -410.422266597 -410.422266597 Force two-norm initial, final = 0.0805796 1.94025e-11 Force max component initial, final = 0.0580586 1.29962e-11 Final line search alpha, max atom move = 1 1.29962e-11 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33262 | 0.33262 | 0.33262 | 0.0 | 86.27 Neigh | 0.003288 | 0.003288 | 0.003288 | 0.0 | 0.85 Comm | 0.011937 | 0.011937 | 0.011937 | 0.0 | 3.10 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.03 Modify | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.13 Other | | 0.03713 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67064 -410.41637 -410.41637 25.681269 -35.93209 45.51652 67.459375 -410.41637 0 67100 -410.41639 -410.41639 -1.1252692 1.1391566 -8.7714181 4.2564538 -410.41639 0 67200 -410.4164 -410.4164 0.20643875 0.20714366 0.39527631 0.016896282 -410.4164 0 67300 -410.4164 -410.4164 0.097898162 0.073758392 0.092031973 0.12790412 -410.4164 0 67400 -410.4164 -410.4164 0.0092888921 0.011730332 -0.0053428716 0.021479216 -410.4164 0 67500 -410.4164 -410.4164 -9.227481e-06 -1.5371603e-05 -1.3743352e-05 1.432512e-06 -410.4164 0 67600 -410.4164 -410.4164 -1.3280699e-09 9.7436377e-10 8.2802947e-10 -5.786603e-09 -410.4164 0 67647 -410.4164 -410.4164 6.8283389e-09 3.2172124e-09 6.0046804e-09 1.1263124e-08 -410.4164 0 Loop time of 0.464066 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 = -410.416370056 -410.416395497 -410.416395497 Force two-norm initial, final = 0.0786262 1.35367e-11 Force max component initial, final = 0.0576859 9.6312e-12 Final line search alpha, max atom move = 1 9.6312e-12 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39987 | 0.39987 | 0.39987 | 0.0 | 86.17 Neigh | 0.0045512 | 0.0045512 | 0.0045512 | 0.0 | 0.98 Comm | 0.014202 | 0.014202 | 0.014202 | 0.0 | 3.06 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.12 Other | | 0.04478 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 67647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67647 -410.41057 -410.41057 26.07891 -32.663629 44.109225 66.791134 -410.41057 0 67700 -410.41059 -410.41059 -2.9949652 -3.8491327 0.34396608 -5.4797291 -410.41059 0 67800 -410.41059 -410.41059 -0.45682208 -0.908812 -0.58015196 0.11849772 -410.41059 0 67900 -410.41059 -410.41059 -0.68276526 -0.15998012 -0.47531012 -1.4130055 -410.41059 0 68000 -410.4106 -410.4106 0.09728427 -0.72830358 1.3670184 -0.346862 -410.4106 0 68100 -410.4106 -410.4106 0.0004130879 0.00020376164 -0.0010052508 0.0020407529 -410.4106 0 68200 -410.4106 -410.4106 1.9367189e-05 0.00021381461 -8.0339862e-06 -0.00014767906 -410.4106 0 68300 -410.4106 -410.4106 5.2018058e-06 9.5107637e-06 -5.6631652e-06 1.1757819e-05 -410.4106 0 68382 -410.4106 -410.4106 -7.3992981e-08 -6.7054844e-08 -6.6382948e-08 -8.8541151e-08 -410.4106 0 Loop time of 0.575425 on 1 procs for 735 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 = -410.410570189 -410.410595055 -410.410595055 Force two-norm initial, final = 0.0765146 1.12661e-10 Force max component initial, final = 0.0571156 7.5714e-11 Final line search alpha, max atom move = 1 7.5714e-11 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4974 | 0.4974 | 0.4974 | 0.0 | 86.44 Neigh | 0.0046523 | 0.0046523 | 0.0046523 | 0.0 | 0.81 Comm | 0.017531 | 0.017531 | 0.017531 | 0.0 | 3.05 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 0.12 Other | | 0.05504 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15661 ave 15661 max 15661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15661 Ave neighs/atom = 135.009 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68382 -410.40486 -410.40486 26.43319 -29.276365 42.674793 65.901143 -410.40486 0 68400 -410.40488 -410.40488 -2.5142756 -2.5566002 -20.789819 15.803592 -410.40488 0 68500 -410.40488 -410.40488 -0.58623022 -0.23305078 -1.3017573 -0.22388258 -410.40488 0 68600 -410.40488 -410.40488 -0.24092925 -0.47746168 -0.17551009 -0.069815971 -410.40488 0 68700 -410.40488 -410.40488 -0.037881307 -0.055206433 -0.021455853 -0.036981634 -410.40488 0 68800 -410.40488 -410.40488 0.0013177057 0.0011624409 0.00083876826 0.001951908 -410.40488 0 68900 -410.40488 -410.40488 2.7754067e-07 -1.8825229e-06 9.8149043e-08 2.6169958e-06 -410.40488 0 69000 -410.40488 -410.40488 -9.4227206e-10 -3.3206429e-08 4.9774462e-08 -1.9394848e-08 -410.40488 0 69012 -410.40488 -410.40488 4.8598366e-08 5.5519223e-08 3.8450823e-08 5.1825054e-08 -410.40488 0 Loop time of 0.495879 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 = -410.404858028 -410.404882189 -410.404882189 Force two-norm initial, final = 0.0742675 8.3421e-11 Force max component initial, final = 0.0563557 4.74799e-11 Final line search alpha, max atom move = 1 4.74799e-11 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42774 | 0.42774 | 0.42774 | 0.0 | 86.26 Neigh | 0.0044811 | 0.0044811 | 0.0044811 | 0.0 | 0.90 Comm | 0.015607 | 0.015607 | 0.015607 | 0.0 | 3.15 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.03 Modify | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.11 Other | | 0.04734 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15661 ave 15661 max 15661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15661 Ave neighs/atom = 135.009 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69012 -410.39925 -410.39925 26.736934 -25.801934 41.215124 64.797614 -410.39925 0 69100 -410.39927 -410.39927 0.05559613 0.099866418 0.23728077 -0.1703588 -410.39927 0 69200 -410.39927 -410.39927 0.027848502 0.052712374 0.02875284 0.0020802913 -410.39927 0 69300 -410.39927 -410.39927 0.0018729489 0.0038143993 -0.001527361 0.0033318084 -410.39927 0 69372 -410.39927 -410.39927 -0.0003828109 -0.00038916882 -0.0003866017 -0.00037266216 -410.39927 0 Loop time of 0.274793 on 1 procs for 360 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 = -410.399249315 -410.399272653 -410.399272653 Force two-norm initial, final = 0.0719072 6.08897e-07 Force max component initial, final = 0.0554132 3.32822e-07 Final line search alpha, max atom move = 1 3.32822e-07 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23586 | 0.23586 | 0.23586 | 0.0 | 85.83 Neigh | 0.0042293 | 0.0042293 | 0.0042293 | 0.0 | 1.54 Comm | 0.0084941 | 0.0084941 | 0.0084941 | 0.0 | 3.09 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00034046 | 0.00034046 | 0.00034046 | 0.0 | 0.12 Other | | 0.0258 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15661 ave 15661 max 15661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15661 Ave neighs/atom = 135.009 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69372 -410.39376 -410.39376 26.982338 -22.274462 39.731367 63.490109 -410.39376 0 69400 -410.39378 -410.39378 -0.18370406 -4.4403523 1.7703388 2.1189013 -410.39378 0 69500 -410.39378 -410.39378 -0.0082606095 -0.025431365 -0.0082066686 0.0088562054 -410.39378 0 69600 -410.39378 -410.39378 -0.0028102089 -0.013838405 -0.00028490814 0.0056926861 -410.39378 0 69700 -410.39378 -410.39378 -0.00038046247 -0.00051653659 -0.00023665973 -0.0003881911 -410.39378 0 69800 -410.39378 -410.39378 -1.5151766e-09 -1.4584438e-08 1.5493665e-08 -5.4547573e-09 -410.39378 0 69821 -410.39378 -410.39378 4.9614848e-08 5.4962369e-08 3.5958521e-08 5.7923653e-08 -410.39378 0 Loop time of 0.335906 on 1 procs for 449 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.393758728 -410.393781138 -410.393781138 Force two-norm initial, final = 0.0694565 7.87895e-11 Force max component initial, final = 0.0542962 4.95353e-11 Final line search alpha, max atom move = 1 4.95353e-11 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2907 | 0.2907 | 0.2907 | 0.0 | 86.54 Neigh | 0.0028751 | 0.0028751 | 0.0028751 | 0.0 | 0.86 Comm | 0.010319 | 0.010319 | 0.010319 | 0.0 | 3.07 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.03 Modify | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.12 Other | | 0.03153 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69821 -410.3884 -410.3884 27.162189 -18.72887 38.225693 61.989744 -410.3884 0 69900 -410.38842 -410.38842 -0.25526152 -0.37316756 -0.17560181 -0.2170152 -410.38842 0 70000 -410.38842 -410.38842 -0.24836708 -0.45658299 -0.074040041 -0.21447821 -410.38842 0 70100 -410.38842 -410.38842 -0.0012026415 -2.9348181e-05 -0.0018091309 -0.0017694455 -410.38842 0 70200 -410.38842 -410.38842 1.7122332e-05 -5.8948642e-05 9.9050279e-05 1.1265359e-05 -410.38842 0 70300 -410.38842 -410.38842 3.2551745e-09 4.8531555e-09 3.640534e-09 1.271834e-09 -410.38842 0 70305 -410.38842 -410.38842 -1.2720287e-09 -4.1793687e-09 -6.8895178e-09 7.2528005e-09 -410.38842 0 Loop time of 0.37909 on 1 procs for 484 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.388399992 -410.388421382 -410.388421382 Force two-norm initial, final = 0.0669382 9.75257e-12 Force max component initial, final = 0.0530142 6.20261e-12 Final line search alpha, max atom move = 1 6.20261e-12 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32709 | 0.32709 | 0.32709 | 0.0 | 86.28 Neigh | 0.0032854 | 0.0032854 | 0.0032854 | 0.0 | 0.87 Comm | 0.011635 | 0.011635 | 0.011635 | 0.0 | 3.07 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.03 Modify | 0.00043631 | 0.00043631 | 0.00043631 | 0.0 | 0.12 Other | | 0.03653 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70305 -410.38319 -410.38319 27.271676 -15.199537 36.69893 60.315635 -410.38319 0 70400 -410.38321 -410.38321 0.010067529 -0.020395717 0.034352661 0.016245643 -410.38321 0 70500 -410.38321 -410.38321 -0.0032869147 -0.00069750379 0.0021539203 -0.011317161 -410.38321 0 70600 -410.38321 -410.38321 0.00017397605 0.00021675415 0.00014047239 0.00016470161 -410.38321 0 70643 -410.38321 -410.38321 1.7955689e-06 9.861447e-06 -3.4821078e-06 -9.9263266e-07 -410.38321 0 Loop time of 0.269405 on 1 procs for 338 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 = -410.383185988 -410.383206286 -410.383206286 Force two-norm initial, final = 0.0643786 9.13704e-09 Force max component initial, final = 0.0515835 8.43409e-09 Final line search alpha, max atom move = 1 8.43409e-09 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23099 | 0.23099 | 0.23099 | 0.0 | 85.74 Neigh | 0.0039234 | 0.0039234 | 0.0039234 | 0.0 | 1.46 Comm | 0.008486 | 0.008486 | 0.008486 | 0.0 | 3.15 Output | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.02 Modify | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.12 Other | | 0.02562 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70643 -410.37813 -410.37813 27.302591 -11.725773 35.151712 58.481835 -410.37813 0 70700 -410.37815 -410.37815 -0.78054541 0.35700019 -1.2671374 -1.431499 -410.37815 0 70800 -410.37815 -410.37815 -0.28192284 -0.55748357 0.21891863 -0.50720357 -410.37815 0 70900 -410.37815 -410.37815 -0.072270408 -0.089502477 -0.17724601 0.049937264 -410.37815 0 71000 -410.37815 -410.37815 0.038209409 0.035363338 0.031134969 0.048129919 -410.37815 0 71100 -410.37815 -410.37815 9.641146e-05 0.00023394188 0.00021572517 -0.00016043267 -410.37815 0 71200 -410.37815 -410.37815 2.9878295e-08 5.7939541e-08 -1.41412e-07 1.7310735e-07 -410.37815 0 71300 -410.37815 -410.37815 1.3094297e-09 6.1601706e-10 2.0981317e-09 1.2141405e-09 -410.37815 0 71317 -410.37815 -410.37815 1.5301419e-09 2.0614033e-09 -1.2240183e-09 3.7530406e-09 -410.37815 0 Loop time of 0.543025 on 1 procs for 674 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.378128876 -410.378148019 -410.378148019 Force two-norm initial, final = 0.0617987 4.7669e-12 Force max component initial, final = 0.0500163 3.20975e-12 Final line search alpha, max atom move = 1 3.20975e-12 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46985 | 0.46985 | 0.46985 | 0.0 | 86.52 Neigh | 0.0029647 | 0.0029647 | 0.0029647 | 0.0 | 0.55 Comm | 0.016519 | 0.016519 | 0.016519 | 0.0 | 3.04 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.03 Modify | 0.00068736 | 0.00068736 | 0.00068736 | 0.0 | 0.13 Other | | 0.05287 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 71317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71317 -410.37324 -410.37324 27.242638 -8.3524443 33.584024 56.496334 -410.37324 0 71400 -410.37326 -410.37326 0.21663855 0.42104218 0.47148628 -0.2426128 -410.37326 0 71500 -410.37326 -410.37326 0.0037715297 0.0040772753 0.0040086923 0.0032286214 -410.37326 0 71600 -410.37326 -410.37326 0.00028499182 0.0037381963 0.00023745949 -0.0031206804 -410.37326 0 71700 -410.37326 -410.37326 4.9540363e-06 2.3760378e-05 -1.6616735e-05 7.718466e-06 -410.37326 0 71800 -410.37326 -410.37326 -1.9549089e-08 6.4658885e-08 -9.4191868e-08 -2.9114283e-08 -410.37326 0 71809 -410.37326 -410.37326 7.7654231e-09 7.4145121e-08 1.1398382e-08 -6.2247234e-08 -410.37326 0 Loop time of 0.395727 on 1 procs for 492 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.373240217 -410.373258155 -410.373258155 Force two-norm initial, final = 0.0592123 8.37805e-11 Force max component initial, final = 0.0483192 6.34156e-11 Final line search alpha, max atom move = 1 6.34156e-11 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34182 | 0.34182 | 0.34182 | 0.0 | 86.38 Neigh | 0.0027201 | 0.0027201 | 0.0027201 | 0.0 | 0.69 Comm | 0.012107 | 0.012107 | 0.012107 | 0.0 | 3.06 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.03 Modify | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.12 Other | | 0.03849 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 71809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71809 -410.36853 -410.36853 27.077467 -5.127288 31.994667 54.365023 -410.36853 0 71900 -410.36855 -410.36855 -0.16350508 -0.055712904 0.10153485 -0.53633717 -410.36855 0 72000 -410.36855 -410.36855 0.6302142 0.72223395 0.71659243 0.45181621 -410.36855 0 72100 -410.36855 -410.36855 0.01877455 -0.071994411 -0.051312182 0.17963024 -410.36855 0 72200 -410.36855 -410.36855 0.0035125941 0.078516158 -0.068961041 0.0009826661 -410.36855 0 72300 -410.36855 -410.36855 0.00026720041 0.00031381233 0.00018895767 0.00029883123 -410.36855 0 72400 -410.36855 -410.36855 -2.2933326e-09 -1.2656367e-07 -2.6235258e-07 3.8203625e-07 -410.36855 0 72458 -410.36855 -410.36855 -8.9656485e-09 -1.4377512e-08 -5.3739348e-09 -7.1454985e-09 -410.36855 0 Loop time of 0.498702 on 1 procs for 649 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 = -410.36853111 -410.368547805 -410.368547805 Force two-norm initial, final = 0.0566266 1.88642e-11 Force max component initial, final = 0.0464973 1.22972e-11 Final line search alpha, max atom move = 1 1.22972e-11 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43209 | 0.43209 | 0.43209 | 0.0 | 86.64 Neigh | 0.0036123 | 0.0036123 | 0.0036123 | 0.0 | 0.72 Comm | 0.015238 | 0.015238 | 0.015238 | 0.0 | 3.06 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.03 Modify | 0.00057435 | 0.00057435 | 0.00057435 | 0.0 | 0.12 Other | | 0.04706 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72458 -410.36401 -410.36401 26.793857 -2.0964027 30.382779 52.095195 -410.36401 0 72500 -410.36403 -410.36403 -2.1244624 1.5871073 -10.291027 2.3305321 -410.36403 0 72600 -410.36403 -410.36403 -0.6810947 -0.15211013 0.37747886 -2.2686528 -410.36403 0 72700 -410.36403 -410.36403 -0.043499679 -0.019588452 -0.10587272 -0.005037861 -410.36403 0 72754 -410.36403 -410.36403 -0.027112627 -0.086078607 -0.034569154 0.03930988 -410.36403 0 Loop time of 0.220146 on 1 procs for 296 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.36401232 -410.364027743 -410.364027743 Force two-norm initial, final = 0.0540439 9.01841e-05 Force max component initial, final = 0.0445569 7.36249e-05 Final line search alpha, max atom move = 1 7.36249e-05 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19065 | 0.19065 | 0.19065 | 0.0 | 86.60 Neigh | 0.0021367 | 0.0021367 | 0.0021367 | 0.0 | 0.97 Comm | 0.0066748 | 0.0066748 | 0.0066748 | 0.0 | 3.03 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.11 Other | | 0.0204 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 72754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72754 -410.35969 -410.35969 26.34916 0.60612 28.712234 49.729125 -410.35969 0 72800 -410.35971 -410.35971 -0.55391564 -1.1789341 -1.3135635 0.83075065 -410.35971 0 72900 -410.35971 -410.35971 0.12528972 -0.040827428 -0.0019474138 0.41864401 -410.35971 0 73000 -410.35971 -410.35971 -0.50932228 -0.57942288 -0.7628326 -0.18571136 -410.35971 0 73100 -410.35971 -410.35971 -0.047608714 0.13919689 0.10726002 -0.38928305 -410.35971 0 73200 -410.35971 -410.35971 -9.1443211e-05 0.0067289961 0.0073798788 -0.014383205 -410.35971 0 73300 -410.35971 -410.35971 -2.7957057e-07 -3.6938376e-05 2.4389292e-05 1.1710372e-05 -410.35971 0 73400 -410.35971 -410.35971 -3.6166492e-08 1.3713432e-08 -1.5008358e-07 2.7870671e-08 -410.35971 0 73490 -410.35971 -410.35971 8.6737448e-10 -2.3417565e-10 3.5095115e-09 -6.7321242e-10 -410.35971 0 Loop time of 0.562975 on 1 procs for 736 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.359694412 -410.359708527 -410.359708527 Force two-norm initial, final = 0.0514715 4.32423e-12 Force max component initial, final = 0.0425341 3.00179e-12 Final line search alpha, max atom move = 1 3.00179e-12 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48868 | 0.48868 | 0.48868 | 0.0 | 86.80 Neigh | 0.0023329 | 0.0023329 | 0.0023329 | 0.0 | 0.41 Comm | 0.017238 | 0.017238 | 0.017238 | 0.0 | 3.06 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.11 Other | | 0.05399 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73490 -410.35559 -410.35559 25.811093 3.1940755 27.085448 47.153756 -410.35559 0 73500 -410.3556 -410.3556 -0.55962588 -0.25096306 -0.78938199 -0.63853259 -410.3556 0 73600 -410.3556 -410.3556 0.015008228 0.10147176 -0.045565995 -0.010881079 -410.3556 0 73700 -410.3556 -410.3556 0.020553937 0.025112533 0.016840817 0.01970846 -410.3556 0 73800 -410.3556 -410.3556 0.0011482509 0.0037969105 -0.00023564046 -0.00011651735 -410.3556 0 73900 -410.3556 -410.3556 1.2645189e-07 4.2052461e-05 -4.3046434e-05 1.3733286e-06 -410.3556 0 73971 -410.3556 -410.3556 1.6976915e-09 3.0924274e-11 1.6282295e-09 3.4339208e-09 -410.3556 0 Loop time of 0.355886 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 = -410.355587759 -410.355600589 -410.355600589 Force two-norm initial, final = 0.0488541 3.89313e-12 Force max component initial, final = 0.0403322 2.93715e-12 Final line search alpha, max atom move = 1 2.93715e-12 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30843 | 0.30843 | 0.30843 | 0.0 | 86.67 Neigh | 0.0031183 | 0.0031183 | 0.0031183 | 0.0 | 0.88 Comm | 0.010749 | 0.010749 | 0.010749 | 0.0 | 3.02 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.11 Other | | 0.03312 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 73971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73971 -410.3517 -410.3517 25.08472 5.3683517 25.396616 44.489193 -410.3517 0 74000 -410.35171 -410.35171 4.1835894 0.39120212 6.4801835 5.6793825 -410.35171 0 74100 -410.35171 -410.35171 0.89810004 0.44918742 2.092527 0.15258569 -410.35171 0 74200 -410.35171 -410.35171 0.31677448 0.32850149 0.19198156 0.42984038 -410.35171 0 74300 -410.35171 -410.35171 0.33702488 0.43183242 0.045749777 0.53349245 -410.35171 0 74400 -410.35171 -410.35171 0.00022308971 -0.0074619663 0.00095458075 0.0071766547 -410.35171 0 74500 -410.35171 -410.35171 9.5425307e-06 6.9096424e-06 7.689416e-06 1.4028534e-05 -410.35171 0 74600 -410.35171 -410.35171 -1.0398926e-08 2.2988431e-07 -9.400281e-09 -2.5168081e-07 -410.35171 0 74623 -410.35171 -410.35171 1.1138039e-07 -2.132918e-07 3.1692124e-07 2.3051172e-07 -410.35171 0 Loop time of 0.499798 on 1 procs for 652 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.351702792 -410.351714321 -410.351714321 Force two-norm initial, final = 0.0462152 3.90339e-10 Force max component initial, final = 0.0380538 2.71083e-10 Final line search alpha, max atom move = 1 2.71083e-10 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43526 | 0.43526 | 0.43526 | 0.0 | 87.09 Neigh | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 0.14 Comm | 0.015363 | 0.015363 | 0.015363 | 0.0 | 3.07 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.03 Modify | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.12 Other | | 0.04774 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 74623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74623 -410.34805 -410.34805 24.191289 7.1862601 23.679088 41.708518 -410.34805 0 74700 -410.34806 -410.34806 -0.047076627 -0.15089287 0.071945394 -0.062282405 -410.34806 0 74800 -410.34806 -410.34806 -0.015326408 -0.016021968 -0.01303279 -0.016924465 -410.34806 0 74880 -410.34806 -410.34806 -0.00046224925 -0.00024687677 -0.0006504258 -0.00048944519 -410.34806 0 Loop time of 0.199281 on 1 procs for 257 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 = -410.348049882 -410.348060121 -410.348060121 Force two-norm initial, final = 0.043525 9.71593e-07 Force max component initial, final = 0.035676 5.56361e-07 Final line search alpha, max atom move = 1 5.56361e-07 Iterations, force evaluations = 257 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17306 | 0.17306 | 0.17306 | 0.0 | 86.84 Neigh | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.36 Comm | 0.0060253 | 0.0060253 | 0.0060253 | 0.0 | 3.02 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.02 Modify | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.12 Other | | 0.01921 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 74880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74880 -410.34464 -410.34464 23.124838 8.6240679 21.930524 38.819922 -410.34464 0 74900 -410.34465 -410.34465 2.6243072 -8.2031063 5.6947574 10.381271 -410.34465 0 75000 -410.34465 -410.34465 0.41300938 0.35319863 0.54050794 0.34532158 -410.34465 0 75100 -410.34465 -410.34465 0.060203424 0.025583163 0.1201607 0.034866406 -410.34465 0 75200 -410.34465 -410.34465 0.0016120397 -0.0034632598 0.011134142 -0.0028347627 -410.34465 0 75300 -410.34465 -410.34465 4.054442e-05 3.4741368e-05 5.8829328e-05 2.8062565e-05 -410.34465 0 75392 -410.34465 -410.34465 -1.7486708e-09 4.7755586e-10 -2.1127452e-09 -3.6108232e-09 -410.34465 0 Loop time of 0.401494 on 1 procs for 512 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 = -410.344639464 -410.344648436 -410.344648436 Force two-norm initial, final = 0.0407624 4.58784e-12 Force max component initial, final = 0.0332058 3.08864e-12 Final line search alpha, max atom move = 1 3.08864e-12 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34897 | 0.34897 | 0.34897 | 0.0 | 86.92 Neigh | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.18 Comm | 0.01219 | 0.01219 | 0.01219 | 0.0 | 3.04 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.03 Modify | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.12 Other | | 0.03905 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 75392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75392 -410.34148 -410.34148 21.88111 9.6631485 20.151935 35.828246 -410.34148 0 75400 -410.34149 -410.34149 19.321438 7.9460767 24.40896 25.609278 -410.34149 0 75500 -410.34149 -410.34149 0.3628648 0.40727236 0.047430568 0.63389147 -410.34149 0 75600 -410.34149 -410.34149 0.098173584 0.081484191 0.21033515 0.0027014083 -410.34149 0 75700 -410.34149 -410.34149 0.049490654 0.061880119 -0.0042674074 0.09085925 -410.34149 0 75800 -410.34149 -410.34149 -0.0056785882 -0.0022776447 -0.010849027 -0.003909093 -410.34149 0 75900 -410.34149 -410.34149 9.1641357e-10 -1.8797787e-07 1.5572078e-07 3.5006331e-08 -410.34149 0 75999 -410.34149 -410.34149 -2.0330797e-11 -6.9589243e-10 7.6245761e-10 -1.2755757e-10 -410.34149 0 Loop time of 0.489842 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 = -410.341482 -410.341489741 -410.341489741 Force two-norm initial, final = 0.0379044 1.84049e-12 Force max component initial, final = 0.0306474 6.52214e-13 Final line search alpha, max atom move = 1 6.52214e-13 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42525 | 0.42525 | 0.42525 | 0.0 | 86.81 Neigh | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.15 Comm | 0.014934 | 0.014934 | 0.014934 | 0.0 | 3.05 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00057483 | 0.00057483 | 0.00057483 | 0.0 | 0.12 Other | | 0.04825 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 75999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75999 -410.33859 -410.33859 20.45654 10.292864 18.341214 32.735542 -410.33859 0 76000 -410.33859 -410.33859 -5.2491112 -11.028805 -6.0974724 1.378944 -410.33859 0 76100 -410.33859 -410.33859 -0.21493684 -0.11401967 -0.20804788 -0.32274299 -410.33859 0 76200 -410.33859 -410.33859 -0.19004179 -0.32189897 -0.19886035 -0.049366059 -410.33859 0 76300 -410.33859 -410.33859 -0.18809562 -0.21741355 0.028882093 -0.3757554 -410.33859 0 76400 -410.33859 -410.33859 0.012270297 0.018881503 0.018995133 -0.0010657459 -410.33859 0 76500 -410.33859 -410.33859 0.0034833292 0.0043138761 0.0035037673 0.0026323441 -410.33859 0 76600 -410.33859 -410.33859 1.9940497e-06 4.3066692e-06 1.1798396e-06 4.9564016e-07 -410.33859 0 76700 -410.33859 -410.33859 1.7404709e-07 -2.4234937e-08 6.4324041e-08 4.8205216e-07 -410.33859 0 76800 -410.33859 -410.33859 -5.6019714e-08 -3.0530092e-08 -8.9765602e-08 -4.7763448e-08 -410.33859 0 76818 -410.33859 -410.33859 -1.8019444e-08 -1.3735948e-08 -2.0306217e-08 -2.0016165e-08 -410.33859 0 Loop time of 0.686061 on 1 procs for 819 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.338587908 -410.338594464 -410.338594464 Force two-norm initial, final = 0.0349265 2.79396e-11 Force max component initial, final = 0.0280023 1.73704e-11 Final line search alpha, max atom move = 1 1.73704e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59447 | 0.59447 | 0.59447 | 0.0 | 86.65 Neigh | 0.0010967 | 0.0010967 | 0.0010967 | 0.0 | 0.16 Comm | 0.020926 | 0.020926 | 0.020926 | 0.0 | 3.05 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.03 Modify | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.12 Other | | 0.06854 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 76818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76818 -410.33597 -410.33597 18.850983 10.510975 16.498715 29.54326 -410.33597 0 76900 -410.33597 -410.33597 0.22631775 0.84752956 0.28511639 -0.45369272 -410.33597 0 77000 -410.33597 -410.33597 0.21446489 0.53712433 -0.12159241 0.22786275 -410.33597 0 77100 -410.33597 -410.33597 0.03012044 0.088051517 -0.044081714 0.046391518 -410.33597 0 77200 -410.33597 -410.33597 -0.0030359721 0.0014360237 -0.005706807 -0.0048371329 -410.33597 0 77300 -410.33597 -410.33597 0.00020313722 0.00024885328 0.00020867423 0.00015188414 -410.33597 0 77400 -410.33597 -410.33597 -2.7706051e-07 -4.3131197e-07 4.374782e-09 -4.0424436e-07 -410.33597 0 77422 -410.33597 -410.33597 1.7548643e-08 6.0225739e-09 9.7944017e-09 3.6828954e-08 -410.33597 0 Loop time of 0.451507 on 1 procs for 604 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 = -410.335967441 -410.335972873 -410.335972873 Force two-norm initial, final = 0.0318075 3.89744e-11 Force max component initial, final = 0.025272 3.15045e-11 Final line search alpha, max atom move = 1 3.15045e-11 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39348 | 0.39348 | 0.39348 | 0.0 | 87.15 Neigh | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.16 Comm | 0.013823 | 0.013823 | 0.013823 | 0.0 | 3.06 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.12 Other | | 0.04283 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77422 -410.33363 -410.33363 17.07133 10.330069 14.62569 26.25823 -410.33363 0 77500 -410.33363 -410.33363 0.1584248 0.23827984 0.02684286 0.2101517 -410.33363 0 77600 -410.33363 -410.33363 0.15444852 0.13623969 0.15419682 0.17290904 -410.33363 0 77700 -410.33363 -410.33363 0.076509253 0.045020678 0.11296278 0.071544298 -410.33363 0 77800 -410.33363 -410.33363 0.014094719 0.016907766 0.010433569 0.014942823 -410.33363 0 77867 -410.33363 -410.33363 -6.6147717e-06 8.765078e-06 4.5860292e-06 -3.3195422e-05 -410.33363 0 Loop time of 0.337581 on 1 procs for 445 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 = -410.33363054 -410.333634922 -410.333634922 Force two-norm initial, final = 0.0285367 4.8553e-08 Force max component initial, final = 0.0224622 2.83967e-08 Final line search alpha, max atom move = 1 2.83967e-08 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29413 | 0.29413 | 0.29413 | 0.0 | 87.13 Neigh | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 0.21 Comm | 0.010275 | 0.010275 | 0.010275 | 0.0 | 3.04 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.12 Other | | 0.03199 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77867 -410.33159 -410.33159 15.125975 9.7686886 12.723107 22.886128 -410.33159 0 77900 -410.33159 -410.33159 -0.54105267 -0.66961649 -0.40877437 -0.54476716 -410.33159 0 78000 -410.33159 -410.33159 -0.019041804 0.010623582 -0.036597558 -0.031151436 -410.33159 0 78100 -410.33159 -410.33159 -0.070944857 -0.10607014 -0.042969976 -0.063794453 -410.33159 0 78200 -410.33159 -410.33159 -0.00056343063 0.00079565712 -0.0017045718 -0.0007813772 -410.33159 0 78300 -410.33159 -410.33159 8.19187e-08 1.339887e-08 1.7067858e-07 6.1678651e-08 -410.33159 0 78347 -410.33159 -410.33159 -1.6311002e-08 -3.5697604e-08 -3.7817938e-09 -9.4536086e-09 -410.33159 0 Loop time of 0.35866 on 1 procs for 480 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 = -410.331586651 -410.331590072 -410.331590072 Force two-norm initial, final = 0.0251076 3.99359e-11 Force max component initial, final = 0.0195779 3.05376e-11 Final line search alpha, max atom move = 1 3.05376e-11 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31211 | 0.31211 | 0.31211 | 0.0 | 87.02 Neigh | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.20 Comm | 0.01102 | 0.01102 | 0.01102 | 0.0 | 3.07 Output | 0.00033164 | 0.00033164 | 0.00033164 | 0.0 | 0.09 Modify | 0.00040746 | 0.00040746 | 0.00040746 | 0.0 | 0.11 Other | | 0.03408 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78347 -410.32984 -410.32984 13.034955 8.8653133 10.794064 19.445489 -410.32984 0 78400 -410.32985 -410.32985 -0.072522089 -0.085864595 -0.090031645 -0.041670027 -410.32985 0 78500 -410.32985 -410.32985 -0.0002309609 0.0069827036 -0.00037937 -0.0072962163 -410.32985 0 78600 -410.32985 -410.32985 0.00043725101 0.00045606435 0.00052900022 0.00032668847 -410.32985 0 78700 -410.32985 -410.32985 4.6876392e-06 -3.5032193e-05 3.4159667e-05 1.4935443e-05 -410.32985 0 78800 -410.32985 -410.32985 -1.8965994e-10 -6.3150133e-10 1.8474831e-09 -1.7849616e-09 -410.32985 0 78803 -410.32985 -410.32985 -2.5728355e-08 -2.5284079e-08 -1.5896743e-08 -3.6004242e-08 -410.32985 0 Loop time of 0.348771 on 1 procs for 456 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 = -410.329844534 -410.329847101 -410.329847101 Force two-norm initial, final = 0.0215338 4.0084e-11 Force max component initial, final = 0.0166348 3.08002e-11 Final line search alpha, max atom move = 1 3.08002e-11 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30324 | 0.30324 | 0.30324 | 0.0 | 86.94 Neigh | 0.0011029 | 0.0011029 | 0.0011029 | 0.0 | 0.32 Comm | 0.010609 | 0.010609 | 0.010609 | 0.0 | 3.04 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.03 Modify | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.12 Other | | 0.03333 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78803 -410.32841 -410.32841 10.81649 7.6606504 8.8406331 15.948185 -410.32841 0 78900 -410.32841 -410.32841 -0.051931618 -0.053257461 0.0015433445 -0.10408074 -410.32841 0 79000 -410.32841 -410.32841 -0.0045213858 -0.0037907233 -0.0060268643 -0.0037465699 -410.32841 0 79100 -410.32841 -410.32841 -2.654993e-05 -0.0001512463 0.00020757991 -0.0001359834 -410.32841 0 79200 -410.32841 -410.32841 -6.4833556e-07 -2.4507005e-06 1.2454724e-06 -7.397786e-07 -410.32841 0 79239 -410.32841 -410.32841 -1.1955302e-09 -2.7908472e-09 -1.9093076e-09 1.113564e-09 -410.32841 0 Loop time of 0.329017 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 = -410.328412072 -410.328413904 -410.328413904 Force two-norm initial, final = 0.0178305 8.2146e-12 Force max component initial, final = 0.0136431 2.44853e-12 Final line search alpha, max atom move = 1 2.44853e-12 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28617 | 0.28617 | 0.28617 | 0.0 | 86.98 Neigh | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 0.22 Comm | 0.010245 | 0.010245 | 0.010245 | 0.0 | 3.11 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.12 Other | | 0.03141 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 79239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79239 -410.3273 -410.3273 8.4890427 6.1983839 6.8672897 12.401455 -410.3273 0 79300 -410.3273 -410.3273 0.26150569 0.10299631 0.42992349 0.25159726 -410.3273 0 79400 -410.3273 -410.3273 0.012206492 0.013976716 0.0030690322 0.019573728 -410.3273 0 79500 -410.3273 -410.3273 0.0018841692 0.0031775926 0.00097662963 0.0014982853 -410.3273 0 79530 -410.3273 -410.3273 0.0015221053 0.00079009215 0.0014793162 0.0022969075 -410.3273 0 Loop time of 0.231777 on 1 procs for 291 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.327296055 -410.327297283 -410.327297283 Force two-norm initial, final = 0.0140184 2.93286e-06 Force max component initial, final = 0.0106091 1.96495e-06 Final line search alpha, max atom move = 1 1.96495e-06 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20043 | 0.20043 | 0.20043 | 0.0 | 86.48 Neigh | 0.0014231 | 0.0014231 | 0.0014231 | 0.0 | 0.61 Comm | 0.0070691 | 0.0070691 | 0.0070691 | 0.0 | 3.05 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.02 Modify | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.12 Other | | 0.02251 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79530 -410.3265 -410.3265 6.0775709 4.5329536 4.879084 8.8206751 -410.3265 0 79600 -410.3265 -410.3265 0.078526359 0.077800356 0.075356989 0.082421733 -410.3265 0 79700 -410.3265 -410.3265 -0.034562293 -0.029278011 -0.032843962 -0.041564906 -410.3265 0 79800 -410.3265 -410.3265 0.00023359847 0.00034194868 0.0021648397 -0.001805993 -410.3265 0 79900 -410.3265 -410.3265 1.1251905e-05 -5.0485784e-05 -4.406015e-06 8.8647514e-05 -410.3265 0 79997 -410.3265 -410.3265 8.4377302e-09 1.0343364e-08 4.7120669e-09 1.025776e-08 -410.3265 0 Loop time of 0.350286 on 1 procs for 467 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 = -410.32650197 -410.326502739 -410.326502739 Force two-norm initial, final = 0.0101424 1.53388e-11 Force max component initial, final = 0.00754589 8.84854e-12 Final line search alpha, max atom move = 1 8.84854e-12 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30506 | 0.30506 | 0.30506 | 0.0 | 87.09 Neigh | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.20 Comm | 0.010619 | 0.010619 | 0.010619 | 0.0 | 3.03 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00041866 | 0.00041866 | 0.00041866 | 0.0 | 0.12 Other | | 0.03341 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 79997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79997 -410.32603 -410.32603 3.6003721 2.7167811 2.8765093 5.2078261 -410.32603 0 80000 -410.32603 -410.32603 4.1723453 3.6182183 3.3916795 5.5071381 -410.32603 0 80100 -410.32603 -410.32603 -0.070277034 -0.010939885 -0.087678223 -0.11221299 -410.32603 0 80200 -410.32603 -410.32603 -0.00025909862 -0.00012267844 -0.00037238614 -0.00028223129 -410.32603 0 80300 -410.32603 -410.32603 -2.2226213e-06 -1.8298163e-06 -4.4810204e-06 -3.5702727e-07 -410.32603 0 80400 -410.32603 -410.32603 -6.1118932e-07 -8.3742747e-07 -8.9262463e-07 -1.0351587e-07 -410.32603 0 80500 -410.32603 -410.32603 2.0610301e-09 2.8092454e-09 4.7417245e-09 -1.3678796e-09 -410.32603 0 80527 -410.32603 -410.32603 -1.1720634e-09 -1.2942935e-08 -3.4216476e-09 1.2848392e-08 -410.32603 0 Loop time of 0.392808 on 1 procs for 530 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.326033834 -410.326034296 -410.326034296 Force two-norm initial, final = 0.00628607 1.62709e-11 Force max component initial, final = 0.0044552 1.10725e-11 Final line search alpha, max atom move = 1 1.10725e-11 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34312 | 0.34312 | 0.34312 | 0.0 | 87.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011991 | 0.011991 | 0.011991 | 0.0 | 3.05 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.03 Modify | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.12 Other | | 0.0371 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80527 -410.32589 -410.32589 1.0880032 0.81208156 0.86878263 1.5831455 -410.32589 0 80600 -410.32589 -410.32589 -0.14586538 -0.098572923 -0.08674758 -0.25227564 -410.32589 0 80700 -410.32589 -410.32589 0.011490644 0.007973079 0.017114888 0.0093839658 -410.32589 0 80780 -410.32589 -410.32589 0.00021378374 0.00025888105 9.8765866e-05 0.00028370431 -410.32589 0 Loop time of 0.196624 on 1 procs for 253 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.32589406 -410.325894372 -410.325894372 Force two-norm initial, final = 0.00291817 3.76949e-07 Force max component initial, final = 0.00135436 2.42705e-07 Final line search alpha, max atom move = 1 2.42705e-07 Iterations, force evaluations = 253 506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17117 | 0.17117 | 0.17117 | 0.0 | 87.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0059462 | 0.0059462 | 0.0059462 | 0.0 | 3.02 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.02 Modify | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.11 Other | | 0.01925 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80780 -410.32608 -410.32608 -1.4350471 -1.1206931 -1.1401748 -2.0442733 -410.32608 0 80800 -410.32608 -410.32608 -0.45117554 0.16406854 -1.0338888 -0.48370635 -410.32608 0 80900 -410.32608 -410.32608 -0.12341579 0.015030894 -0.34205404 -0.043224211 -410.32608 0 81000 -410.32608 -410.32608 -0.090451563 0.0084732495 -0.15065928 -0.12916866 -410.32608 0 81100 -410.32608 -410.32608 -0.011382596 -0.0093664915 -0.018951077 -0.0058302198 -410.32608 0 81154 -410.32608 -410.32608 -0.00025720327 0.00087623904 -0.0017475254 9.9676598e-05 -410.32608 0 Loop time of 0.297645 on 1 procs for 374 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 = -410.326083371 -410.326083694 -410.326083694 Force two-norm initial, final = 0.00328092 1.88066e-06 Force max component initial, final = 0.00174884 1.49498e-06 Final line search alpha, max atom move = 1 1.49498e-06 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25931 | 0.25931 | 0.25931 | 0.0 | 87.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0090261 | 0.0090261 | 0.0090261 | 0.0 | 3.03 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.12 Other | | 0.02887 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81154 -410.3266 -410.3266 -3.9442463 -3.0212236 -3.1473523 -5.6641631 -410.3266 0 81200 -410.3266 -410.3266 -0.43311005 0.0099083535 -0.63378538 -0.67545312 -410.3266 0 81300 -410.3266 -410.3266 0.0065590826 -0.0018835398 0.006522449 0.015038339 -410.3266 0 81400 -410.3266 -410.3266 -4.5110981e-05 3.734297e-05 -5.0607503e-05 -0.00012206841 -410.3266 0 81500 -410.3266 -410.3266 4.3332803e-08 1.9710241e-07 -5.9344782e-06 5.8673742e-06 -410.3266 0 81592 -410.3266 -410.3266 -3.2719536e-08 -4.4624602e-08 -3.5669356e-08 -1.7864649e-08 -410.3266 0 Loop time of 0.344771 on 1 procs for 438 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.326600777 -410.326601271 -410.326601271 Force two-norm initial, final = 0.00679544 5.43275e-11 Force max component initial, final = 0.0048456 3.81756e-11 Final line search alpha, max atom move = 1 3.81756e-11 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29967 | 0.29967 | 0.29967 | 0.0 | 86.92 Neigh | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.21 Comm | 0.010515 | 0.010515 | 0.010515 | 0.0 | 3.05 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.12 Other | | 0.03338 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 81592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81592 -410.32744 -410.32744 -6.4094197 -4.8260077 -5.1417828 -9.2604685 -410.32744 0 81600 -410.32744 -410.32744 0.16599496 1.210501 0.23984483 -0.95236098 -410.32744 0 81700 -410.32744 -410.32744 0.23090534 0.33463298 0.12596112 0.23212192 -410.32744 0 81800 -410.32744 -410.32744 0.0031866 0.0010830786 0.012480204 -0.0040034821 -410.32744 0 81838 -410.32744 -410.32744 0.00071511617 0.0011624563 -0.00085926669 0.0018421589 -410.32744 0 Loop time of 0.201293 on 1 procs for 246 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.327443611 -410.327444432 -410.327444432 Force two-norm initial, final = 0.0106553 2.45366e-06 Force max component initial, final = 0.00792216 1.57593e-06 Final line search alpha, max atom move = 1 1.57593e-06 Iterations, force evaluations = 246 492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17437 | 0.17437 | 0.17437 | 0.0 | 86.63 Neigh | 0.00071073 | 0.00071073 | 0.00071073 | 0.0 | 0.35 Comm | 0.0060685 | 0.0060685 | 0.0060685 | 0.0 | 3.01 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.03 Modify | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.13 Other | | 0.01982 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3605 ave 3605 max 3605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 81838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81838 -410.32861 -410.32861 -8.8073735 -6.4746736 -7.1251338 -12.822313 -410.32861 0 81900 -410.32861 -410.32861 -0.017957787 0.065428875 -0.085466693 -0.033835543 -410.32861 0 82000 -410.32861 -410.32861 -0.00035369055 -0.00058066063 0.0010965577 -0.0015769687 -410.32861 0 82100 -410.32861 -410.32861 -1.0904809e-05 -0.00020022104 0.00010392017 6.358644e-05 -410.32861 0 82181 -410.32861 -410.32861 3.0229333e-05 3.4152396e-05 3.5239484e-05 2.1296118e-05 -410.32861 0 Loop time of 0.26309 on 1 procs for 343 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 = -410.328607614 -410.328608913 -410.328608913 Force two-norm initial, final = 0.014516 4.58025e-08 Force max component initial, final = 0.0109692 3.01463e-08 Final line search alpha, max atom move = 1 3.01463e-08 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22767 | 0.22767 | 0.22767 | 0.0 | 86.54 Neigh | 0.002192 | 0.002192 | 0.002192 | 0.0 | 0.83 Comm | 0.0079579 | 0.0079579 | 0.0079579 | 0.0 | 3.02 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.03 Modify | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.11 Other | | 0.02491 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 82181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82181 -410.33009 -410.33009 -11.115766 -7.9152432 -9.0882087 -16.343845 -410.33009 0 82200 -410.33009 -410.33009 0.23134711 -0.14609701 0.37065758 0.46948076 -410.33009 0 82300 -410.33009 -410.33009 0.16754889 0.37496137 0.32432043 -0.19663514 -410.33009 0 82400 -410.33009 -410.33009 0.053266488 0.11635694 -0.010776138 0.054218664 -410.33009 0 82500 -410.33009 -410.33009 0.0040669059 0.002592832 0.007892779 0.0017151067 -410.33009 0 82587 -410.33009 -410.33009 -1.1028914e-05 -1.0349635e-05 -1.0853113e-05 -1.1883993e-05 -410.33009 0 Loop time of 0.308118 on 1 procs for 406 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.330087079 -410.330088998 -410.330088998 Force two-norm initial, final = 0.0183009 1.31207e-07 Force max component initial, final = 0.0139817 3.54234e-08 Final line search alpha, max atom move = 1 3.54234e-08 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26706 | 0.26706 | 0.26706 | 0.0 | 86.68 Neigh | 0.0017805 | 0.0017805 | 0.0017805 | 0.0 | 0.58 Comm | 0.0094848 | 0.0094848 | 0.0094848 | 0.0 | 3.08 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00034666 | 0.00034666 | 0.00034666 | 0.0 | 0.11 Other | | 0.02938 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 82587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82587 -410.33188 -410.33188 -13.309721 -9.0910916 -11.029512 -19.808559 -410.33188 0 82600 -410.33188 -410.33188 -3.2798364 -1.3184782 -1.5221916 -6.9988395 -410.33188 0 82700 -410.33188 -410.33188 0.00070538651 0.0052780763 -0.0012319542 -0.0019299626 -410.33188 0 82800 -410.33188 -410.33188 -0.0022767264 -0.0032940829 -0.0041778707 0.00064177455 -410.33188 0 82900 -410.33188 -410.33188 8.9722181e-05 9.2806836e-05 7.9836982e-05 9.6522725e-05 -410.33188 0 83000 -410.33188 -410.33188 -2.2586143e-08 -3.2897975e-08 6.7154608e-08 -1.0201506e-07 -410.33188 0 83099 -410.33188 -410.33188 2.8284536e-10 -1.6262033e-09 -4.6136528e-10 2.9361046e-09 -410.33188 0 Loop time of 0.384193 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 = -410.331875026 -410.331877693 -410.331877693 Force two-norm initial, final = 0.0219677 3.49315e-12 Force max component initial, final = 0.0169455 2.51172e-12 Final line search alpha, max atom move = 1 2.51172e-12 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33413 | 0.33413 | 0.33413 | 0.0 | 86.97 Neigh | 0.0014348 | 0.0014348 | 0.0014348 | 0.0 | 0.37 Comm | 0.011612 | 0.011612 | 0.011612 | 0.0 | 3.02 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.12 Other | | 0.03649 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 83099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83099 -410.33396 -410.33396 -15.371851 -9.9598725 -12.944713 -23.210966 -410.33396 0 83100 -410.33396 -410.33396 2.4342021 5.6115499 3.7794487 -2.0883921 -410.33396 0 83200 -410.33397 -410.33397 0.088949253 0.073553462 0.053251253 0.14004304 -410.33397 0 83300 -410.33397 -410.33397 -0.010425386 0.086200911 -0.10601475 -0.011462324 -410.33397 0 83400 -410.33397 -410.33397 -0.00023836913 0.0081221794 0.0024125477 -0.011249834 -410.33397 0 83500 -410.33397 -410.33397 -9.8399206e-07 -5.830287e-06 -5.5124297e-06 8.3907405e-06 -410.33397 0 83600 -410.33397 -410.33397 -6.3847781e-09 -2.7356324e-09 -6.4045024e-09 -1.0014199e-08 -410.33397 0 83662 -410.33397 -410.33397 2.147825e-08 2.3851475e-08 3.0517134e-08 1.0066141e-08 -410.33397 0 Loop time of 0.456633 on 1 procs for 563 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.333963411 -410.333966945 -410.333966945 Force two-norm initial, final = 0.0254979 3.85607e-11 Force max component initial, final = 0.0198559 2.61057e-11 Final line search alpha, max atom move = 1 2.61057e-11 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39483 | 0.39483 | 0.39483 | 0.0 | 86.46 Neigh | 0.0021572 | 0.0021572 | 0.0021572 | 0.0 | 0.47 Comm | 0.014048 | 0.014048 | 0.014048 | 0.0 | 3.08 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 0.12 Other | | 0.04492 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83662 -410.33634 -410.33634 -17.279657 -10.475345 -14.830934 -26.532691 -410.33634 0 83700 -410.33635 -410.33635 0.037813266 0.3172614 0.067504922 -0.27132652 -410.33635 0 83800 -410.33635 -410.33635 0.2912476 0.42532246 0.19319426 0.25522609 -410.33635 0 83825 -410.33635 -410.33635 -0.072849718 -0.12566696 -0.012539198 -0.080342996 -410.33635 0 Loop time of 0.125995 on 1 procs for 163 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 = -410.336343335 -410.336347835 -410.336347835 Force two-norm initial, final = 0.0288708 0.000135923 Force max component initial, final = 0.0226973 0.0001075 Final line search alpha, max atom move = 1 0.0001075 Iterations, force evaluations = 163 326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10773 | 0.10773 | 0.10773 | 0.0 | 85.50 Neigh | 0.0024254 | 0.0024254 | 0.0024254 | 0.0 | 1.93 Comm | 0.0039098 | 0.0039098 | 0.0039098 | 0.0 | 3.10 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.03 Modify | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.12 Other | | 0.01175 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83825 -410.33901 -410.33901 -19.090939 -10.732123 -16.698418 -29.842276 -410.33901 0 83900 -410.33901 -410.33901 -1.2902933 0.056889832 -2.3046154 -1.6231543 -410.33901 0 84000 -410.33901 -410.33901 0.025420214 -0.059882647 0.13668743 -0.00054413757 -410.33901 0 84100 -410.33901 -410.33901 0.090759423 0.00085885695 0.096946991 0.17447242 -410.33901 0 84200 -410.33901 -410.33901 0.023767816 0.025295373 0.023239706 0.022768369 -410.33901 0 84300 -410.33901 -410.33901 3.164199e-08 -1.6205127e-07 3.1671631e-07 -5.9739069e-08 -410.33901 0 84400 -410.33901 -410.33901 -1.4944644e-08 -8.280162e-09 -1.8559079e-08 -1.799469e-08 -410.33901 0 84452 -410.33901 -410.33901 4.2391718e-09 1.6680604e-08 1.5794388e-09 -5.5425273e-09 -410.33901 0 Loop time of 0.509165 on 1 procs for 627 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.339005207 -410.33901079 -410.33901079 Force two-norm initial, final = 0.0321695 1.53375e-11 Force max component initial, final = 0.0255281 1.4269e-11 Final line search alpha, max atom move = 1 1.4269e-11 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43889 | 0.43889 | 0.43889 | 0.0 | 86.20 Neigh | 0.0031068 | 0.0031068 | 0.0031068 | 0.0 | 0.61 Comm | 0.016169 | 0.016169 | 0.016169 | 0.0 | 3.18 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.03 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.12 Other | | 0.05024 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84452 -410.34194 -410.34194 -20.578022 -10.331749 -18.508798 -32.893518 -410.34194 0 84500 -410.34195 -410.34195 4.0603106 3.6732134 4.7578753 3.7498431 -410.34195 0 84600 -410.34195 -410.34195 -0.012714578 -0.0040796401 -0.0047632316 -0.029300862 -410.34195 0 84700 -410.34195 -410.34195 -0.00016166441 -0.00014750977 -0.00017956079 -0.00015792265 -410.34195 0 84800 -410.34195 -410.34195 -1.8975105e-05 -1.4594688e-05 -1.8203965e-07 -4.2148587e-05 -410.34195 0 84900 -410.34195 -410.34195 4.3114995e-10 -1.7621006e-09 2.9078931e-08 -2.6023381e-08 -410.34195 0 84927 -410.34195 -410.34195 2.2885578e-08 3.1014e-08 1.8695527e-08 1.8947207e-08 -410.34195 0 Loop time of 0.346777 on 1 procs for 475 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.341939079 -410.341945757 -410.341945757 Force two-norm initial, final = 0.035134 3.61265e-11 Force max component initial, final = 0.0281378 2.65297e-11 Final line search alpha, max atom move = 1 2.65297e-11 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30003 | 0.30003 | 0.30003 | 0.0 | 86.52 Neigh | 0.0028598 | 0.0028598 | 0.0028598 | 0.0 | 0.82 Comm | 0.010738 | 0.010738 | 0.010738 | 0.0 | 3.10 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.03 Modify | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.12 Other | | 0.03263 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84927 -410.34513 -410.34513 -21.955553 -9.6449253 -20.298389 -35.923346 -410.34513 0 85000 -410.34514 -410.34514 0.060914718 0.051680538 -0.71104987 0.84211349 -410.34514 0 85100 -410.34514 -410.34514 0.0083723711 0.015916489 0.0019943297 0.0072062948 -410.34514 0 85200 -410.34514 -410.34514 3.3861392e-06 -5.7795437e-05 6.9136819e-05 -1.1829642e-06 -410.34514 0 85300 -410.34514 -410.34514 3.4601933e-06 2.9382014e-06 4.8198532e-06 2.6225254e-06 -410.34514 0 85328 -410.34514 -410.34514 2.4315072e-08 3.8733425e-07 2.7606199e-07 -5.9045103e-07 -410.34514 0 Loop time of 0.297287 on 1 procs for 401 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.345134542 -410.345142401 -410.345142401 Force two-norm initial, final = 0.0380459 7.61945e-10 Force max component initial, final = 0.0307291 5.05075e-10 Final line search alpha, max atom move = 1 5.05075e-10 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25778 | 0.25778 | 0.25778 | 0.0 | 86.71 Neigh | 0.0021441 | 0.0021441 | 0.0021441 | 0.0 | 0.72 Comm | 0.0091171 | 0.0091171 | 0.0091171 | 0.0 | 3.07 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.03 Modify | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.12 Other | | 0.02782 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85328 -410.34858 -410.34858 -23.150209 -8.5471275 -22.055149 -38.84835 -410.34858 0 85400 -410.34859 -410.34859 0.22665371 -0.17473017 0.63176501 0.22292628 -410.34859 0 85500 -410.34859 -410.34859 0.17367342 0.1383936 0.3385458 0.044080855 -410.34859 0 85600 -410.34859 -410.34859 0.080346491 0.044885854 0.19062886 0.0055247555 -410.34859 0 85700 -410.34859 -410.34859 -0.012009378 -0.0071608319 -0.002779977 -0.026087326 -410.34859 0 85800 -410.34859 -410.34859 6.397825e-08 3.2503117e-06 4.2718881e-06 -7.3302651e-06 -410.34859 0 85886 -410.34859 -410.34859 -2.10118e-08 -1.1635329e-07 5.4982494e-08 -1.6646095e-09 -410.34859 0 Loop time of 0.439865 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 = -410.348581161 -410.348590244 -410.348590244 Force two-norm initial, final = 0.040837 1.10933e-10 Force max component initial, final = 0.0332306 9.95263e-11 Final line search alpha, max atom move = 1 9.95263e-11 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38115 | 0.38115 | 0.38115 | 0.0 | 86.65 Neigh | 0.0014868 | 0.0014868 | 0.0014868 | 0.0 | 0.34 Comm | 0.013392 | 0.013392 | 0.013392 | 0.0 | 3.04 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.02 Modify | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.12 Other | | 0.04321 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85886 -410.35227 -410.35227 -24.166621 -7.0517472 -23.779513 -41.668601 -410.35227 0 85900 -410.35228 -410.35228 -10.043307 -5.6296722 -22.075695 -2.4245549 -410.35228 0 86000 -410.35228 -410.35228 0.038997628 0.17229807 -0.18793955 0.13263437 -410.35228 0 86100 -410.35228 -410.35228 0.052024676 0.040374723 0.069798605 0.045900699 -410.35228 0 86200 -410.35228 -410.35228 0.00021088544 0.00019989112 0.00018155711 0.0002512081 -410.35228 0 86300 -410.35228 -410.35228 -1.3681286e-05 -6.6734935e-06 -2.2517904e-05 -1.185246e-05 -410.35228 0 86327 -410.35228 -410.35228 1.9376514e-08 3.5151322e-08 2.319011e-08 -2.1189125e-10 -410.35228 0 Loop time of 0.331898 on 1 procs for 441 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.352268438 -410.352278777 -410.352278777 Force two-norm initial, final = 0.0435338 4.77283e-11 Force max component initial, final = 0.0356424 3.00672e-11 Final line search alpha, max atom move = 1 3.00672e-11 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28643 | 0.28643 | 0.28643 | 0.0 | 86.30 Neigh | 0.0035844 | 0.0035844 | 0.0035844 | 0.0 | 1.08 Comm | 0.010147 | 0.010147 | 0.010147 | 0.0 | 3.06 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.03 Modify | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.11 Other | | 0.03129 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86327 -410.35619 -410.35619 -25.009651 -5.177694 -25.472943 -44.378315 -410.35619 0 86400 -410.3562 -410.3562 0.46703895 1.5067682 -0.31253756 0.20688622 -410.3562 0 86500 -410.3562 -410.3562 0.019498427 0.025316066 0.079975804 -0.046796589 -410.3562 0 86600 -410.3562 -410.3562 -0.016977397 -0.0059440946 -0.065088436 0.020100339 -410.3562 0 86700 -410.3562 -410.3562 -1.1995246e-05 -7.1491994e-05 -3.5365766e-05 7.0872022e-05 -410.3562 0 86800 -410.3562 -410.3562 4.2771036e-06 4.7420213e-06 3.5251958e-06 4.5640935e-06 -410.3562 0 86900 -410.3562 -410.3562 1.0704842e-08 1.1097489e-09 1.0234884e-08 2.0769893e-08 -410.3562 0 86914 -410.3562 -410.3562 2.1463567e-08 -3.8838915e-08 3.6486098e-08 6.6743518e-08 -410.3562 0 Loop time of 0.452413 on 1 procs for 587 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.35618591 -410.356197526 -410.356197526 Force two-norm initial, final = 0.0461598 7.3853e-11 Force max component initial, final = 0.0379596 5.70898e-11 Final line search alpha, max atom move = 1 5.70898e-11 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39015 | 0.39015 | 0.39015 | 0.0 | 86.24 Neigh | 0.0036285 | 0.0036285 | 0.0036285 | 0.0 | 0.80 Comm | 0.014311 | 0.014311 | 0.014311 | 0.0 | 3.16 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 0.11 Other | | 0.04371 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3618 ave 3618 max 3618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86914 -410.36032 -410.36032 -25.6843 -2.9489487 -27.136989 -46.966962 -410.36032 0 87000 -410.36034 -410.36034 1.3129501 1.4780844 1.0360091 1.4247568 -410.36034 0 87100 -410.36034 -410.36034 0.57689723 0.60646615 0.49264152 0.63158403 -410.36034 0 87200 -410.36034 -410.36034 0.43783955 0.168898 0.56000175 0.58461889 -410.36034 0 87300 -410.36034 -410.36034 0.038246069 -0.18514794 0.1018176 0.19806855 -410.36034 0 87400 -410.36034 -410.36034 2.206771e-05 -0.00042294735 -0.00035630639 0.00084545688 -410.36034 0 87500 -410.36034 -410.36034 4.1210168e-05 4.3252076e-05 7.4881162e-05 5.4972656e-06 -410.36034 0 87600 -410.36034 -410.36034 1.4624821e-09 7.6318924e-08 -9.9786837e-08 2.785536e-08 -410.36034 0 87700 -410.36034 -410.36034 1.166741e-09 3.3725356e-09 -2.1038566e-09 2.2315438e-09 -410.36034 0 87732 -410.36034 -410.36034 1.5516443e-09 1.55566e-10 4.6093811e-10 4.0384289e-09 -410.36034 0 Loop time of 0.620257 on 1 procs for 818 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.360323153 -410.360336054 -410.360336054 Force two-norm initial, final = 0.0487346 3.92965e-12 Force max component initial, final = 0.040173 3.45425e-12 Final line search alpha, max atom move = 1 3.45425e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53759 | 0.53759 | 0.53759 | 0.0 | 86.67 Neigh | 0.0025318 | 0.0025318 | 0.0025318 | 0.0 | 0.41 Comm | 0.01909 | 0.01909 | 0.01909 | 0.0 | 3.08 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.13 Other | | 0.06011 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87732 -410.36467 -410.36467 -26.200114 -0.39884185 -28.773476 -49.428023 -410.36467 0 87800 -410.36468 -410.36468 -1.1280768 -2.3295136 -1.1863523 0.13163552 -410.36468 0 87900 -410.36468 -410.36468 0.69011197 1.0175572 0.4605341 0.59224464 -410.36468 0 88000 -410.36468 -410.36468 -0.017991463 0.00889203 0.0043912659 -0.067257686 -410.36468 0 88100 -410.36468 -410.36468 -0.00018668541 -0.00075225163 -0.0044991997 0.0046913951 -410.36468 0 88200 -410.36468 -410.36468 2.8101363e-06 2.512165e-07 5.4364582e-06 2.7427343e-06 -410.36468 0 88279 -410.36468 -410.36468 9.8172668e-09 8.8860668e-09 9.4831291e-09 1.1082605e-08 -410.36468 0 Loop time of 0.422382 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 = -410.364669741 -410.364683924 -410.364683924 Force two-norm initial, final = 0.0512785 2.12682e-11 Force max component initial, final = 0.0422773 9.47929e-12 Final line search alpha, max atom move = 1 9.47929e-12 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3648 | 0.3648 | 0.3648 | 0.0 | 86.37 Neigh | 0.0021334 | 0.0021334 | 0.0021334 | 0.0 | 0.51 Comm | 0.013635 | 0.013635 | 0.013635 | 0.0 | 3.23 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 0.12 Other | | 0.04123 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88279 -410.36922 -410.36922 -26.57149 2.429716 -30.384094 -51.760093 -410.36922 0 88300 -410.36923 -410.36923 0.94381206 8.9773317 -0.070310522 -6.075585 -410.36923 0 88400 -410.36923 -410.36923 -0.94331488 -0.40923641 -1.4878229 -0.93288529 -410.36923 0 88500 -410.36923 -410.36923 0.035868923 0.025311516 0.10094251 -0.018647255 -410.36923 0 88600 -410.36923 -410.36923 -0.0033190174 0.0074576428 -0.077639468 0.060224773 -410.36923 0 88700 -410.36923 -410.36923 4.0195589e-06 9.8950576e-07 3.1275744e-06 7.9415964e-06 -410.36923 0 88800 -410.36923 -410.36923 -3.8727517e-08 1.8430587e-08 -1.2368862e-07 -1.0924516e-08 -410.36923 0 88846 -410.36923 -410.36923 2.0495353e-08 8.2577427e-08 -3.0721845e-08 9.6304776e-09 -410.36923 0 Loop time of 0.4669 on 1 procs for 567 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 = -410.369215196 -410.36923065 -410.36923065 Force two-norm initial, final = 0.0538112 7.79936e-11 Force max component initial, final = 0.0442711 7.06276e-11 Final line search alpha, max atom move = 1 7.06276e-11 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4025 | 0.4025 | 0.4025 | 0.0 | 86.21 Neigh | 0.0032489 | 0.0032489 | 0.0032489 | 0.0 | 0.70 Comm | 0.014371 | 0.014371 | 0.014371 | 0.0 | 3.08 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 0.13 Other | | 0.04607 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88846 -410.37395 -410.37395 -26.812841 5.4915676 -31.970857 -53.959234 -410.37395 0 88900 -410.37396 -410.37396 -0.3426076 -1.8975744 1.5657238 -0.69597226 -410.37396 0 89000 -410.37397 -410.37397 0.4892437 1.8477754 0.12088086 -0.50092521 -410.37397 0 89100 -410.37397 -410.37397 -0.38403767 -0.28192045 -0.59382387 -0.27636868 -410.37397 0 89200 -410.37397 -410.37397 -0.024805193 -0.025077677 -0.023724269 -0.025613632 -410.37397 0 89300 -410.37397 -410.37397 4.3584502e-06 0.00066021004 -0.00068797867 4.0843982e-05 -410.37397 0 89400 -410.37397 -410.37397 1.3549371e-07 4.0590484e-07 2.9736388e-06 -2.9730625e-06 -410.37397 0 89500 -410.37397 -410.37397 2.4936175e-09 -9.8417407e-09 1.3611883e-09 1.5961405e-08 -410.37397 0 89551 -410.37397 -410.37397 5.3302999e-09 1.4055901e-08 3.2704525e-09 -1.3354538e-09 -410.37397 0 Loop time of 0.554325 on 1 procs for 705 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.373948913 -410.373965616 -410.373965616 Force two-norm initial, final = 0.0563448 1.25879e-11 Force max component initial, final = 0.0461511 1.20216e-11 Final line search alpha, max atom move = 1 1.20216e-11 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47848 | 0.47848 | 0.47848 | 0.0 | 86.32 Neigh | 0.0047019 | 0.0047019 | 0.0047019 | 0.0 | 0.85 Comm | 0.017214 | 0.017214 | 0.017214 | 0.0 | 3.11 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.03 Modify | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.11 Other | | 0.05313 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89551 -410.37886 -410.37886 -26.940228 8.7379399 -33.535338 -56.023286 -410.37886 0 89600 -410.37888 -410.37888 0.015446945 1.0052122 1.8587487 -2.8176201 -410.37888 0 89700 -410.37888 -410.37888 -0.00065654211 -0.0048819684 0.024124851 -0.021212509 -410.37888 0 89800 -410.37888 -410.37888 -7.386126e-05 -0.00016124899 -0.00029383474 0.00023349995 -410.37888 0 89900 -410.37888 -410.37888 -5.6063987e-09 2.7351013e-07 -3.4774915e-06 3.1871622e-06 -410.37888 0 89978 -410.37888 -410.37888 2.2396226e-08 3.3328663e-08 6.5877769e-08 -3.2017752e-08 -410.37888 0 Loop time of 0.322809 on 1 procs for 427 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 = -410.378860059 -410.378877982 -410.378877982 Force two-norm initial, final = 0.0588863 7.7705e-11 Force max component initial, final = 0.0479155 5.63431e-11 Final line search alpha, max atom move = 1 5.63431e-11 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27783 | 0.27783 | 0.27783 | 0.0 | 86.07 Neigh | 0.0034151 | 0.0034151 | 0.0034151 | 0.0 | 1.06 Comm | 0.010694 | 0.010694 | 0.010694 | 0.0 | 3.31 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.12 Other | | 0.03041 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89978 -410.38394 -410.38394 -26.967512 12.121988 -35.078532 -57.94599 -410.38394 0 90000 -410.38396 -410.38396 2.2621064 -10.106714 6.4741701 10.418863 -410.38396 0 90100 -410.38396 -410.38396 -0.22414026 0.16753391 -0.45375138 -0.38620332 -410.38396 0 90200 -410.38396 -410.38396 -0.059793903 0.1408688 -0.20913713 -0.11111338 -410.38396 0 90300 -410.38396 -410.38396 -0.070301204 -0.28128061 0.19637727 -0.12600027 -410.38396 0 90400 -410.38396 -410.38396 -0.012748129 -0.025381994 0.054023484 -0.066885876 -410.38396 0 90500 -410.38396 -410.38396 -0.002120425 0.00030636254 -0.0021485295 -0.0045191081 -410.38396 0 90600 -410.38396 -410.38396 -1.3746076e-05 -2.3858865e-05 -1.1986047e-05 -5.3933179e-06 -410.38396 0 90700 -410.38396 -410.38396 1.1041158e-05 3.0175058e-05 -1.1063551e-05 1.4011967e-05 -410.38396 0 90800 -410.38396 -410.38396 -1.0292418e-07 -1.8006691e-07 -3.1901737e-08 -9.6803899e-08 -410.38396 0 90834 -410.38396 -410.38396 -6.5534066e-09 -2.7138167e-09 8.2787201e-10 -1.7774275e-08 -410.38396 0 Loop time of 0.677021 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 = -410.383937454 -410.383956557 -410.383956557 Force two-norm initial, final = 0.0614327 1.5472e-11 Force max component initial, final = 0.0495589 1.52017e-11 Final line search alpha, max atom move = 1 1.52017e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5851 | 0.5851 | 0.5851 | 0.0 | 86.42 Neigh | 0.0037267 | 0.0037267 | 0.0037267 | 0.0 | 0.55 Comm | 0.021453 | 0.021453 | 0.021453 | 0.0 | 3.17 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.12 Other | | 0.06577 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90834 -410.38917 -410.38917 -26.908676 15.596646 -36.601476 -59.721199 -410.38917 0 90900 -410.38919 -410.38919 0.33812632 0.830205 -0.46626453 0.65043848 -410.38919 0 91000 -410.38919 -410.38919 0.12956094 0.48377672 -0.12031261 0.025218716 -410.38919 0 91100 -410.38919 -410.38919 -0.36480035 0.085825748 -0.47526654 -0.70496027 -410.38919 0 91200 -410.38919 -410.38919 -0.0062856974 0.10303814 0.13204465 -0.25393988 -410.38919 0 91300 -410.38919 -410.38919 -2.1260032e-05 0.00019183429 -1.0922982e-05 -0.00024469141 -410.38919 0 91400 -410.38919 -410.38919 -2.3611404e-05 -1.2365555e-05 -3.7590682e-05 -2.0877977e-05 -410.38919 0 91500 -410.38919 -410.38919 -4.8902674e-08 -5.4696756e-08 -6.5087652e-08 -2.6923614e-08 -410.38919 0 91545 -410.38919 -410.38919 -4.4648817e-09 -3.0256725e-08 -1.6975146e-10 1.7031831e-08 -410.38919 0 Loop time of 0.521559 on 1 procs for 711 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.389169446 -410.389189679 -410.389189679 Force two-norm initial, final = 0.0639757 3.14581e-11 Force max component initial, final = 0.0510761 2.58758e-11 Final line search alpha, max atom move = 1 2.58758e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45294 | 0.45294 | 0.45294 | 0.0 | 86.84 Neigh | 0.0023553 | 0.0023553 | 0.0023553 | 0.0 | 0.45 Comm | 0.016238 | 0.016238 | 0.016238 | 0.0 | 3.11 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.03 Modify | 0.00062561 | 0.00062561 | 0.00062561 | 0.0 | 0.12 Other | | 0.04926 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91545 -410.39454 -410.39454 -26.776498 19.116874 -38.104899 -61.34147 -410.39454 0 91600 -410.39456 -410.39456 0.016961869 -2.1860101 4.2018282 -1.9649325 -410.39456 0 91700 -410.39457 -410.39457 -0.04298069 -0.077199631 -0.062860116 0.011117678 -410.39457 0 91800 -410.39457 -410.39457 0.0037542871 0.0036825941 0.0042537009 0.0033265665 -410.39457 0 91900 -410.39457 -410.39457 2.6267666e-05 2.6285084e-05 2.6620042e-05 2.5897871e-05 -410.39457 0 91994 -410.39457 -410.39457 -1.0831705e-09 5.8671842e-09 -1.6261371e-08 7.1446753e-09 -410.39457 0 Loop time of 0.346125 on 1 procs for 449 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 = -410.394543774 -410.394565076 -410.394565076 Force two-norm initial, final = 0.066501 1.73943e-11 Force max component initial, final = 0.0524607 1.3907e-11 Final line search alpha, max atom move = 1 1.3907e-11 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29653 | 0.29653 | 0.29653 | 0.0 | 85.67 Neigh | 0.0055082 | 0.0055082 | 0.0055082 | 0.0 | 1.59 Comm | 0.010722 | 0.010722 | 0.010722 | 0.0 | 3.10 Output | 5.7459e-05 | 5.7459e-05 | 5.7459e-05 | 0.0 | 0.02 Modify | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.12 Other | | 0.03289 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15682 ave 15682 max 15682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15682 Ave neighs/atom = 135.19 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91994 -410.40005 -410.40005 -26.577897 22.645204 -39.58778 -62.791115 -410.40005 0 92000 -410.40006 -410.40006 16.499912 12.492558 24.896937 12.11024 -410.40006 0 92100 -410.40007 -410.40007 -0.4699468 -0.84705611 0.064709803 -0.62749408 -410.40007 0 92200 -410.40007 -410.40007 -0.159763 -0.19953906 0.047226717 -0.32697667 -410.40007 0 92300 -410.40007 -410.40007 -0.12823309 -0.10687891 -0.051063542 -0.22675681 -410.40007 0 92400 -410.40007 -410.40007 -0.030854012 -0.041426333 -0.034160041 -0.016975662 -410.40007 0 92500 -410.40007 -410.40007 2.468663e-07 -1.5924658e-05 5.4605124e-05 -3.7939867e-05 -410.40007 0 92600 -410.40007 -410.40007 1.0649529e-07 9.5510206e-08 1.0609872e-07 1.1787692e-07 -410.40007 0 92606 -410.40007 -410.40007 4.2338948e-08 2.6224752e-08 2.5888269e-08 7.4903823e-08 -410.40007 0 Loop time of 0.467877 on 1 procs for 612 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.400047446 -410.400069741 -410.400069741 Force two-norm initial, final = 0.0689857 8.76629e-11 Force max component initial, final = 0.0536994 6.40588e-11 Final line search alpha, max atom move = 1 6.40588e-11 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40311 | 0.40311 | 0.40311 | 0.0 | 86.16 Neigh | 0.0046921 | 0.0046921 | 0.0046921 | 0.0 | 1.00 Comm | 0.014634 | 0.014634 | 0.014634 | 0.0 | 3.13 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.03 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.12 Other | | 0.04472 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15682 ave 15682 max 15682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15682 Ave neighs/atom = 135.19 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92606 -410.40567 -410.40567 -26.317558 26.148099 -41.048718 -64.052056 -410.40567 0 92700 -410.40569 -410.40569 -0.094465898 -0.082746434 -0.091767592 -0.10888367 -410.40569 0 92800 -410.40569 -410.40569 0.0028316226 0.0032185726 0.0055042134 -0.00022791818 -410.40569 0 92850 -410.40569 -410.40569 0.0031945402 0.0045875961 0.0029317545 0.0020642701 -410.40569 0 Loop time of 0.191686 on 1 procs for 244 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.405666621 -410.405689819 -410.405689819 Force two-norm initial, final = 0.0714036 5.04761e-06 Force max component initial, final = 0.0547766 3.92308e-06 Final line search alpha, max atom move = 1 3.92308e-06 Iterations, force evaluations = 244 488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16315 | 0.16315 | 0.16315 | 0.0 | 85.11 Neigh | 0.0037031 | 0.0037031 | 0.0037031 | 0.0 | 1.93 Comm | 0.0062327 | 0.0062327 | 0.0062327 | 0.0 | 3.25 Output | 3.9339e-05 | 3.9339e-05 | 3.9339e-05 | 0.0 | 0.02 Modify | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.11 Other | | 0.01835 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15682 ave 15682 max 15682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15682 Ave neighs/atom = 135.19 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92850 -410.41139 -410.41139 -26.000792 29.594201 -42.483816 -65.112762 -410.41139 0 92900 -410.41141 -410.41141 -1.4462086 6.2207796 -9.2508844 -1.308521 -410.41141 0 93000 -410.41141 -410.41141 -0.2218557 -0.25510873 -0.67761566 0.26715731 -410.41141 0 93100 -410.41141 -410.41141 0.012586899 0.03401973 -0.10886417 0.11260513 -410.41141 0 93200 -410.41141 -410.41141 0.024676409 0.079794731 -0.0077831951 0.0020176919 -410.41141 0 93300 -410.41141 -410.41141 -2.2787534e-06 5.1557438e-05 -4.7901246e-05 -1.0492452e-05 -410.41141 0 93400 -410.41141 -410.41141 1.360226e-08 7.0825862e-07 1.1131211e-06 -1.780573e-06 -410.41141 0 93500 -410.41141 -410.41141 1.6043639e-08 1.8880017e-08 7.6795702e-09 2.1571329e-08 -410.41141 0 93528 -410.41141 -410.41141 -2.4219828e-10 -1.0893324e-10 6.5621221e-10 -1.2738738e-09 -410.41141 0 Loop time of 0.526703 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 = -410.411386497 -410.411410495 -410.411410495 Force two-norm initial, final = 0.0737313 2.41568e-12 Force max component initial, final = 0.0556825 1.08939e-12 Final line search alpha, max atom move = 1 1.08939e-12 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45337 | 0.45337 | 0.45337 | 0.0 | 86.08 Neigh | 0.0043888 | 0.0043888 | 0.0043888 | 0.0 | 0.83 Comm | 0.017614 | 0.017614 | 0.017614 | 0.0 | 3.34 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.12 Other | | 0.05059 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15682 ave 15682 max 15682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15682 Ave neighs/atom = 135.19 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93528 -410.41719 -410.41719 -25.644526 32.936944 -43.900493 -65.970029 -410.41719 0 93600 -410.41722 -410.41722 -4.885139 -4.474964 -6.7971432 -3.3833098 -410.41722 0 93700 -410.41722 -410.41722 0.001528328 0.0044193369 0.0078428167 -0.0076771694 -410.41722 0 93800 -410.41722 -410.41722 -0.00025851006 -0.00045582731 0.00048307682 -0.00080277967 -410.41722 0 93881 -410.41722 -410.41722 1.6921453e-06 3.1242182e-05 -0.00013158782 0.00010542207 -410.41722 0 Loop time of 0.258119 on 1 procs for 353 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 = -410.417191211 -410.417215889 -410.417215889 Force two-norm initial, final = 0.0759492 1.58903e-07 Force max component initial, final = 0.0564145 1.12528e-07 Final line search alpha, max atom move = 1 1.12528e-07 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2207 | 0.2207 | 0.2207 | 0.0 | 85.51 Neigh | 0.0047693 | 0.0047693 | 0.0047693 | 0.0 | 1.85 Comm | 0.0080218 | 0.0080218 | 0.0080218 | 0.0 | 3.11 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.02 Modify | 0.00031471 | 0.00031471 | 0.00031471 | 0.0 | 0.12 Other | | 0.02426 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15682 ave 15682 max 15682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15682 Ave neighs/atom = 135.19 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93881 -410.42306 -410.42306 -25.246038 36.159482 -45.288545 -66.609051 -410.42306 0 93900 -410.42309 -410.42309 0.90023096 5.1719211 -2.3681293 -0.10309889 -410.42309 0 94000 -410.42309 -410.42309 0.44725729 0.47343686 0.18817016 0.68016484 -410.42309 0 94100 -410.42309 -410.42309 0.36376653 0.15549248 0.69583361 0.2399735 -410.42309 0 94200 -410.42309 -410.42309 0.1313203 0.26973866 0.11412796 0.010094273 -410.42309 0 94294 -410.42309 -410.42309 0.0064822118 0.0073305763 0.0080630486 0.0040530106 -410.42309 0 Loop time of 0.315132 on 1 procs for 413 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 = -410.423063723 -410.423088952 -410.423088952 Force two-norm initial, final = 0.0780315 1.00146e-05 Force max component initial, final = 0.0569598 6.89501e-06 Final line search alpha, max atom move = 1 6.89501e-06 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26958 | 0.26958 | 0.26958 | 0.0 | 85.55 Neigh | 0.0042596 | 0.0042596 | 0.0042596 | 0.0 | 1.35 Comm | 0.010481 | 0.010481 | 0.010481 | 0.0 | 3.33 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Modify | 0.00036454 | 0.00036454 | 0.00036454 | 0.0 | 0.12 Other | | 0.03038 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15689 ave 15689 max 15689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15689 Ave neighs/atom = 135.25 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94294 -410.42899 -410.42899 -24.807763 39.236944 -46.640141 -67.020091 -410.42899 0 94300 -410.429 -410.429 19.492454 24.128171 29.462792 4.8863984 -410.429 0 94400 -410.42901 -410.42901 -1.6034897 -2.5150046 -1.7759963 -0.51946826 -410.42901 0 94500 -410.42901 -410.42901 -1.228008 -1.9078861 -1.6924832 -0.083654763 -410.42901 0 94600 -410.42901 -410.42901 -0.4384211 -0.049068849 -0.25300459 -1.0131899 -410.42901 0 94700 -410.42901 -410.42901 -0.19940677 -0.051257152 -0.046687282 -0.50027587 -410.42901 0 94800 -410.42901 -410.42901 -0.0022621798 -0.018827557 0.025719858 -0.013678841 -410.42901 0 94900 -410.42901 -410.42901 -2.3378585e-05 -0.00014564504 -7.4880079e-05 0.00015038936 -410.42901 0 95000 -410.42901 -410.42901 -1.8571081e-05 -1.8134488e-05 -1.9134795e-05 -1.8443962e-05 -410.42901 0 95074 -410.42901 -410.42901 5.3533976e-07 4.1566939e-07 5.8092503e-07 6.0942486e-07 -410.42901 0 Loop time of 0.607071 on 1 procs for 780 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.428985755 -410.429011392 -410.429011392 Force two-norm initial, final = 0.0799541 8.07438e-10 Force max component initial, final = 0.0573102 5.21138e-10 Final line search alpha, max atom move = 1 5.21138e-10 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52391 | 0.52391 | 0.52391 | 0.0 | 86.30 Neigh | 0.0038035 | 0.0038035 | 0.0038035 | 0.0 | 0.63 Comm | 0.01897 | 0.01897 | 0.01897 | 0.0 | 3.12 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00072479 | 0.00072479 | 0.00072479 | 0.0 | 0.12 Other | | 0.05952 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15689 ave 15689 max 15689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15689 Ave neighs/atom = 135.25 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95074 -410.43494 -410.43494 -24.355277 42.12044 -47.977921 -67.20835 -410.43494 0 95100 -410.43496 -410.43496 -0.58335778 3.8115187 -3.3897187 -2.1718733 -410.43496 0 95200 -410.43496 -410.43496 0.33422735 0.36454521 0.46059215 0.17754471 -410.43496 0 95300 -410.43496 -410.43496 -0.0079754741 0.0014725372 7.7301215e-05 -0.025476261 -410.43496 0 95324 -410.43496 -410.43496 -0.032728774 -0.020296563 -0.032509071 -0.045380688 -410.43496 0 Loop time of 0.195095 on 1 procs for 250 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 = -410.434937705 -410.4349636 -410.4349636 Force two-norm initial, final = 0.0817058 5.14556e-05 Force max component initial, final = 0.05747 3.88057e-05 Final line search alpha, max atom move = 1 3.88057e-05 Iterations, force evaluations = 250 500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16585 | 0.16585 | 0.16585 | 0.0 | 85.01 Neigh | 0.0036421 | 0.0036421 | 0.0036421 | 0.0 | 1.87 Comm | 0.0068538 | 0.0068538 | 0.0068538 | 0.0 | 3.51 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.03 Modify | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.11 Other | | 0.01847 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3615 ave 3615 max 3615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15696 ave 15696 max 15696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15696 Ave neighs/atom = 135.31 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 : 95324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95324 -410.4409 -410.4409 -23.904329 44.789791 -49.306599 -67.196178 -410.4409 0 95400 -410.44092 -410.44092 -1.4627524 2.0895611 -5.2199338 -1.2578845 -410.44092 0 95500 -410.44092 -410.44092 -0.27998257 -1.6578977 0.39461609 0.4233339 -410.44092 0 95600 -410.44092 -410.44092 0.1378393 0.25876899 0.31996246 -0.16521356 -410.44092 0 95700 -410.44092 -410.44092 -0.0024307479 0.069704086 0.009991314 -0.086987644 -410.44092 0 95800 -410.44092 -410.44092 -1.3931747e-05 -2.0725441e-05 0.00012994541 -0.00015101522 -410.44092 0 95900 -410.44092 -410.44092 1.6582562e-07 2.3901513e-07 9.9417504e-08 1.5904421e-07 -410.44092 0 95992 -410.44092 -410.44092 -1.7079547e-09 -3.7803162e-09 -2.0131369e-09 6.6958898e-10 -410.44092 0 Loop time of 0.540555 on 1 procs for 668 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.440898596 -410.440924602 -410.440924602 Force two-norm initial, final = 0.083288 4.09243e-12 Force max component initial, final = 0.0574585 3.2323e-12 Final line search alpha, max atom move = 1 3.2323e-12 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46366 | 0.46366 | 0.46366 | 0.0 | 85.78 Neigh | 0.0052092 | 0.0052092 | 0.0052092 | 0.0 | 0.96 Comm | 0.017612 | 0.017612 | 0.017612 | 0.0 | 3.26 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.12 Other | | 0.05332 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3615 ave 3615 max 3615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15704 ave 15704 max 15704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15704 Ave neighs/atom = 135.379 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 : 95992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95992 -410.44685 -410.44685 -23.362676 47.28316 -50.534313 -66.836874 -410.44685 0 96000 -410.44686 -410.44686 5.8583698 0.50153381 2.1058875 14.967688 -410.44686 0 96100 -410.44687 -410.44687 -0.57020425 -0.80960061 -0.559033 -0.34197915 -410.44687 0 96200 -410.44687 -410.44687 -0.29042893 0.023287746 -0.92121531 0.026640778 -410.44687 0 96300 -410.44687 -410.44687 -0.28522655 -0.79534695 -0.32948809 0.26915539 -410.44687 0 96400 -410.44687 -410.44687 -0.033534024 -0.04319169 -0.03144056 -0.025969823 -410.44687 0 96500 -410.44687 -410.44687 -0.00011715176 -5.7806219e-05 0.00021248627 -0.00050613532 -410.44687 0 96600 -410.44687 -410.44687 -0.00016849603 -0.00014470951 -0.00019767013 -0.00016310845 -410.44687 0 96700 -410.44687 -410.44687 -5.5241326e-07 -3.5218087e-05 2.9188144e-05 4.3727036e-06 -410.44687 0 96800 -410.44687 -410.44687 -3.6800203e-08 -4.290515e-08 1.3006412e-08 -8.0501872e-08 -410.44687 0 96837 -410.44687 -410.44687 -6.220835e-09 1.5458875e-09 -1.9429862e-09 -1.8265406e-08 -410.44687 0 Loop time of 0.668111 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 = -410.446846123 -410.44687203 -410.44687203 Force two-norm initial, final = 0.0845849 1.67297e-11 Force max component initial, final = 0.0571502 1.56185e-11 Final line search alpha, max atom move = 1 1.56185e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57653 | 0.57653 | 0.57653 | 0.0 | 86.29 Neigh | 0.0042825 | 0.0042825 | 0.0042825 | 0.0 | 0.64 Comm | 0.021187 | 0.021187 | 0.021187 | 0.0 | 3.17 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.03 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.12 Other | | 0.06516 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3615 ave 3615 max 3615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15704 ave 15704 max 15704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15704 Ave neighs/atom = 135.379 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 : 96837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96837 -410.45276 -410.45276 -22.830279 49.520401 -51.754521 -66.256717 -410.45276 0 96900 -410.45278 -410.45278 1.1320525 0.8554212 1.0699164 1.4708199 -410.45278 0 97000 -410.45278 -410.45278 1.0798 0.63868447 1.3571113 1.2436043 -410.45278 0 97100 -410.45278 -410.45278 0.12992528 0.133577 0.5194018 -0.26320296 -410.45278 0 97200 -410.45278 -410.45278 -0.011928157 -0.26961799 -0.0025229488 0.23635647 -410.45278 0 97300 -410.45278 -410.45278 0.0097799237 0.0061852981 0.014183074 0.0089713992 -410.45278 0 97400 -410.45278 -410.45278 -1.2115702e-06 -3.2688336e-06 -1.0128748e-06 6.4699782e-07 -410.45278 0 97500 -410.45278 -410.45278 -5.8859589e-09 6.4755366e-09 -1.6928364e-08 -7.205049e-09 -410.45278 0 97508 -410.45278 -410.45278 -3.7878798e-08 -4.2201924e-08 -8.2174096e-08 1.0739626e-08 -410.45278 0 Loop time of 0.529154 on 1 procs for 671 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.452756476 -410.45278212 -410.45278212 Force two-norm initial, final = 0.0856768 8.0079e-11 Force max component initial, final = 0.0566531 7.0264e-11 Final line search alpha, max atom move = 1 7.0264e-11 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45562 | 0.45562 | 0.45562 | 0.0 | 86.10 Neigh | 0.0043521 | 0.0043521 | 0.0043521 | 0.0 | 0.82 Comm | 0.016922 | 0.016922 | 0.016922 | 0.0 | 3.20 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 0.11 Other | | 0.05152 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3615 ave 3615 max 3615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15696 ave 15696 max 15696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15696 Ave neighs/atom = 135.31 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 : 97508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97508 -410.4586 -410.4586 -22.276695 51.507411 -52.931976 -65.405519 -410.4586 0 97600 -410.45863 -410.45863 1.0764459 1.9696648 1.5383015 -0.27862867 -410.45863 0 97700 -410.45863 -410.45863 0.014127504 0.011167051 0.017003419 0.014212041 -410.45863 0 97800 -410.45863 -410.45863 0.00025223995 0.0010552714 -0.00051609939 0.0002175479 -410.45863 0 97900 -410.45863 -410.45863 -2.3012635e-08 3.7485171e-08 6.919524e-08 -1.7571832e-07 -410.45863 0 97932 -410.45863 -410.45863 -7.8635507e-10 -3.9092288e-08 4.1186915e-09 3.2614531e-08 -410.45863 0 Loop time of 0.318242 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 = -410.458604511 -410.458629707 -410.458629707 Force two-norm initial, final = 0.0865188 4.91388e-11 Force max component initial, final = 0.0559243 3.34233e-11 Final line search alpha, max atom move = 1 3.34233e-11 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27259 | 0.27259 | 0.27259 | 0.0 | 85.65 Neigh | 0.0046659 | 0.0046659 | 0.0046659 | 0.0 | 1.47 Comm | 0.010271 | 0.010271 | 0.010271 | 0.0 | 3.23 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.12 Other | | 0.03026 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3615 ave 3615 max 3615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15696 ave 15696 max 15696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15696 Ave neighs/atom = 135.31 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 : 97932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97932 -410.46436 -410.46436 -21.680797 53.285004 -54.059373 -64.268023 -410.46436 0 98000 -410.46439 -410.46439 -2.7542893 -1.5969268 -1.3878374 -5.2781035 -410.46439 0 98100 -410.46439 -410.46439 -1.3340719 -1.9666304 -1.7090554 -0.3265298 -410.46439 0 98200 -410.46439 -410.46439 -0.080721757 0.10022856 0.034470196 -0.37686403 -410.46439 0 98300 -410.46439 -410.46439 -0.077367679 -0.062659915 -0.093832455 -0.075610666 -410.46439 0 98389 -410.46439 -410.46439 0.00021796132 0.00019469937 0.00021867101 0.00024051358 -410.46439 0 Loop time of 0.335439 on 1 procs for 457 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.464363746 -410.464388302 -410.464388302 Force two-norm initial, final = 0.0871163 3.30038e-07 Force max component initial, final = 0.0549507 2.05648e-07 Final line search alpha, max atom move = 1 2.05648e-07 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2896 | 0.2896 | 0.2896 | 0.0 | 86.34 Neigh | 0.0028298 | 0.0028298 | 0.0028298 | 0.0 | 0.84 Comm | 0.010486 | 0.010486 | 0.010486 | 0.0 | 3.13 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.12 Other | | 0.03206 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15696 ave 15696 max 15696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15696 Ave neighs/atom = 135.31 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 : 98389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98389 -410.47001 -410.47001 -21.030368 54.874554 -55.131052 -62.834607 -410.47001 0 98400 -410.47003 -410.47003 -15.824394 -12.320401 -9.4231544 -25.729628 -410.47003 0 98500 -410.47003 -410.47003 -0.34035471 -0.28935623 -0.57965678 -0.15205112 -410.47003 0 98600 -410.47003 -410.47003 -0.18508773 -0.10948379 -0.15791142 -0.28786798 -410.47003 0 98700 -410.47003 -410.47003 -0.20900715 -0.048983124 -0.33429579 -0.24374255 -410.47003 0 98800 -410.47003 -410.47003 0.0005410151 0.02385926 -0.016907218 -0.0053289973 -410.47003 0 98900 -410.47003 -410.47003 -3.6505337e-05 -9.1858167e-05 -0.00011992434 0.0001022665 -410.47003 0 99000 -410.47003 -410.47003 2.4989685e-06 1.5370273e-06 2.9512874e-06 3.0085907e-06 -410.47003 0 99100 -410.47003 -410.47003 2.3610852e-08 4.2718891e-08 3.3149287e-09 2.4798735e-08 -410.47003 0 Loop time of 0.56501 on 1 procs for 711 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 = -410.470006536 -410.470030262 -410.470030262 Force two-norm initial, final = 0.087474 4.31163e-11 Force max component initial, final = 0.0537242 3.65226e-11 Final line search alpha, max atom move = 1 3.65226e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4878 | 0.4878 | 0.4878 | 0.0 | 86.33 Neigh | 0.0028813 | 0.0028813 | 0.0028813 | 0.0 | 0.51 Comm | 0.017993 | 0.017993 | 0.017993 | 0.0 | 3.18 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 0.12 Other | | 0.05554 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3615 ave 3615 max 3615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15696 ave 15696 max 15696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15696 Ave neighs/atom = 135.31 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99100 -410.4755 -410.4755 -20.327931 56.264939 -56.145358 -61.103373 -410.4755 0 99200 -410.47553 -410.47553 1.3277485 1.331668 3.2230752 -0.5714978 -410.47553 0 99300 -410.47553 -410.47553 1.3453773 2.1303956 0.85189373 1.0538424 -410.47553 0 99400 -410.47553 -410.47553 0.23726179 0.12985862 0.049941497 0.53198526 -410.47553 0 99500 -410.47553 -410.47553 0.0046493413 0.0036001264 0.0027984617 0.0075494359 -410.47553 0 99552 -410.47553 -410.47553 2.8002807e-05 -0.00050604486 0.00048380732 0.00010624596 -410.47553 0 Loop time of 0.338633 on 1 procs for 452 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 = -410.475504151 -410.475526864 -410.475526864 Force two-norm initial, final = 0.0875903 9.53289e-07 Force max component initial, final = 0.0522431 4.32637e-07 Final line search alpha, max atom move = 1 4.32637e-07 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29249 | 0.29249 | 0.29249 | 0.0 | 86.37 Neigh | 0.0022089 | 0.0022089 | 0.0022089 | 0.0 | 0.65 Comm | 0.010755 | 0.010755 | 0.010755 | 0.0 | 3.18 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 0.14 Other | | 0.03263 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3615 ave 3615 max 3615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15704 ave 15704 max 15704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15704 Ave neighs/atom = 135.379 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 : 99552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99552 -410.48083 -410.48083 -19.558908 57.481328 -57.094571 -59.063481 -410.48083 0 99600 -410.48085 -410.48085 -0.6542119 -0.36547984 -0.82757088 -0.76958499 -410.48085 0 99700 -410.48085 -410.48085 -0.010777011 -0.028027348 -0.0083011688 0.0039974835 -410.48085 0 99800 -410.48085 -410.48085 -0.017972831 -0.010051833 0.01395481 -0.05782147 -410.48085 0 99900 -410.48085 -410.48085 -0.0024569024 -0.0033206882 -0.0034945964 -0.00055542272 -410.48085 0 100000 -410.48085 -410.48085 -1.4657625e-07 2.7110155e-07 1.0868819e-08 -7.2169913e-07 -410.48085 0 100069 -410.48085 -410.48085 1.4359871e-07 2.3765131e-07 9.6078241e-08 9.7066567e-08 -410.48085 0 Loop time of 0.407753 on 1 procs for 517 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.480826873 -410.480848402 -410.480848402 Force two-norm initial, final = 0.0874743 2.34946e-10 Force max component initial, final = 0.0504982 2.03174e-10 Final line search alpha, max atom move = 1 2.03174e-10 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35031 | 0.35031 | 0.35031 | 0.0 | 85.91 Neigh | 0.0040708 | 0.0040708 | 0.0040708 | 0.0 | 1.00 Comm | 0.013222 | 0.013222 | 0.013222 | 0.0 | 3.24 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.03 Modify | 0.00046754 | 0.00046754 | 0.00046754 | 0.0 | 0.11 Other | | 0.03958 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3615 ave 3615 max 3615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15700 ave 15700 max 15700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15700 Ave neighs/atom = 135.345 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100069 -410.48594 -410.48594 -18.69795 58.577682 -57.972949 -56.698582 -410.48594 0 100100 -410.48596 -410.48596 -1.0903127 -1.7740105 -0.93805237 -0.55887515 -410.48596 0 100200 -410.48596 -410.48596 0.14019866 0.03892332 0.16450223 0.21717042 -410.48596 0 100300 -410.48596 -410.48596 0.25361613 0.26214308 0.23415507 0.26455025 -410.48596 0 100400 -410.48596 -410.48596 0.11375775 0.13901431 0.11148132 0.090777631 -410.48596 0 100490 -410.48596 -410.48596 0.015791503 0.015494603 0.015295203 0.016584702 -410.48596 0 Loop time of 0.32956 on 1 procs for 421 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 = -410.485944227 -410.485964402 -410.485964402 Force two-norm initial, final = 0.0871509 2.35999e-05 Force max component initial, final = 0.050082 1.41796e-05 Final line search alpha, max atom move = 1 1.41796e-05 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28347 | 0.28347 | 0.28347 | 0.0 | 86.02 Neigh | 0.0029244 | 0.0029244 | 0.0029244 | 0.0 | 0.89 Comm | 0.01055 | 0.01055 | 0.01055 | 0.0 | 3.20 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.02 Modify | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.12 Other | | 0.03215 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3615 ave 3615 max 3615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15700 ave 15700 max 15700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15700 Ave neighs/atom = 135.345 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100490 -410.49083 -410.49083 -17.727824 59.568857 -58.76125 -53.99108 -410.49083 0 100500 -410.49084 -410.49084 12.44997 3.3038669 43.833384 -9.7873412 -410.49084 0 100600 -410.49084 -410.49084 0.13452532 0.36832896 -0.15881752 0.19406452 -410.49084 0 100677 -410.49084 -410.49084 -0.11629653 -0.19524659 -0.028090982 -0.12555201 -410.49084 0 Loop time of 0.149136 on 1 procs for 187 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 = -410.49082512 -410.490843802 -410.490843802 Force two-norm initial, final = 0.0866241 0.000200858 Force max component initial, final = 0.0509287 0.000166916 Final line search alpha, max atom move = 1 0.000166916 Iterations, force evaluations = 187 374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12739 | 0.12739 | 0.12739 | 0.0 | 85.42 Neigh | 0.0025392 | 0.0025392 | 0.0025392 | 0.0 | 1.70 Comm | 0.004663 | 0.004663 | 0.004663 | 0.0 | 3.13 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.02 Modify | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.11 Other | | 0.01434 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15707 ave 15707 max 15707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15707 Ave neighs/atom = 135.405 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100677 -410.49544 -410.49544 -16.809929 60.211244 -59.529934 -51.111096 -410.49544 0 100700 -410.49545 -410.49545 -0.090819991 -2.76376 2.5493433 -0.058043272 -410.49545 0 100800 -410.49546 -410.49546 -0.031882467 -0.027022709 -0.085427988 0.016803296 -410.49546 0 100900 -410.49546 -410.49546 -0.00031716552 -0.00069126239 -0.00081288038 0.00055264622 -410.49546 0 101000 -410.49546 -410.49546 -0.0005937372 -0.0012851772 -0.00012925557 -0.00036677888 -410.49546 0 101100 -410.49546 -410.49546 -5.284439e-08 -1.1299546e-07 1.5488891e-08 -6.1026597e-08 -410.49546 0 101179 -410.49546 -410.49546 3.015879e-09 5.9130245e-09 -1.9708026e-10 3.3316928e-09 -410.49546 0 Loop time of 0.38867 on 1 procs for 502 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.495437993 -410.495455068 -410.495455068 Force two-norm initial, final = 0.0858959 7.74948e-12 Force max component initial, final = 0.0514772 5.05496e-12 Final line search alpha, max atom move = 1 5.05496e-12 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33434 | 0.33434 | 0.33434 | 0.0 | 86.02 Neigh | 0.004065 | 0.004065 | 0.004065 | 0.0 | 1.05 Comm | 0.012036 | 0.012036 | 0.012036 | 0.0 | 3.10 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 0.13 Other | | 0.03763 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15707 ave 15707 max 15707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15707 Ave neighs/atom = 135.405 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 : 101179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101179 -410.49975 -410.49975 -15.546048 61.134775 -60.145363 -47.627554 -410.49975 0 101200 -410.49976 -410.49976 2.450008 3.2788773 1.6712071 2.3999394 -410.49976 0 101300 -410.49977 -410.49977 0.094761964 0.1633812 -0.02279785 0.14370254 -410.49977 0 101400 -410.49977 -410.49977 0.088872449 0.091313479 0.089336162 0.085967705 -410.49977 0 101500 -410.49977 -410.49977 0.013192163 0.0017717072 0.011161273 0.026643508 -410.49977 0 101600 -410.49977 -410.49977 0.03836294 0.022212853 0.065465395 0.027410571 -410.49977 0 101700 -410.49977 -410.49977 0.00010528591 0.00013288568 8.40229e-05 9.8949167e-05 -410.49977 0 101800 -410.49977 -410.49977 1.1073982e-06 1.159893e-06 1.3371904e-06 8.2511115e-07 -410.49977 0 101806 -410.49977 -410.49977 -3.2718781e-08 -4.4112933e-07 3.1264063e-07 3.0332359e-08 -410.49977 0 Loop time of 0.478053 on 1 procs for 627 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.499750969 -410.499766333 -410.499766333 Force two-norm initial, final = 0.0850546 4.64723e-10 Force max component initial, final = 0.0522661 3.7711e-10 Final line search alpha, max atom move = 1 3.7711e-10 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41349 | 0.41349 | 0.41349 | 0.0 | 86.49 Neigh | 0.002707 | 0.002707 | 0.002707 | 0.0 | 0.57 Comm | 0.014905 | 0.014905 | 0.014905 | 0.0 | 3.12 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.03 Modify | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.13 Other | | 0.04621 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15703 ave 15703 max 15703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15703 Ave neighs/atom = 135.371 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 : 101806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101806 -410.50373 -410.50373 -14.299922 61.736017 -60.704211 -43.931572 -410.50373 0 101900 -410.50375 -410.50375 -0.43711238 0.27545657 0.036583425 -1.6233771 -410.50375 0 102000 -410.50375 -410.50375 -0.22826166 -0.36595758 -0.32118448 0.0023570874 -410.50375 0 102100 -410.50375 -410.50375 -0.060294354 -0.02397306 -0.055433459 -0.10147654 -410.50375 0 102200 -410.50375 -410.50375 -0.00040698742 0.00049167553 -0.00078449699 -0.0009281408 -410.50375 0 102300 -410.50375 -410.50375 -2.0251776e-07 -2.0785289e-07 -3.1955233e-07 -8.0148063e-08 -410.50375 0 102375 -410.50375 -410.50375 -2.0990419e-08 -2.5134937e-08 -2.5231434e-08 -1.2604886e-08 -410.50375 0 Loop time of 0.445436 on 1 procs for 569 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 = -410.503731931 -410.50374554 -410.50374554 Force two-norm initial, final = 0.0840324 3.76379e-11 Force max component initial, final = 0.0527795 2.15716e-11 Final line search alpha, max atom move = 1 2.15716e-11 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38463 | 0.38463 | 0.38463 | 0.0 | 86.35 Neigh | 0.0022151 | 0.0022151 | 0.0022151 | 0.0 | 0.50 Comm | 0.014386 | 0.014386 | 0.014386 | 0.0 | 3.23 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.03 Modify | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.12 Other | | 0.04351 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3615 ave 3615 max 3615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15703 ave 15703 max 15703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15703 Ave neighs/atom = 135.371 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102375 -410.50735 -410.50735 -12.95485 62.209082 -61.176495 -39.897139 -410.50735 0 102400 -410.50736 -410.50736 -0.013109536 1.5120288 -0.75225109 -0.79910629 -410.50736 0 102500 -410.50736 -410.50736 -0.023795737 -0.00052019631 -0.0193449 -0.051522115 -410.50736 0 102600 -410.50736 -410.50736 -0.0029958374 0.0029043983 -0.0061176637 -0.0057742469 -410.50736 0 102700 -410.50736 -410.50736 -1.5197e-05 -1.6927303e-05 -1.7608484e-05 -1.1055214e-05 -410.50736 0 102800 -410.50736 -410.50736 4.4196557e-10 -6.0747516e-09 4.3712211e-08 -3.6311562e-08 -410.50736 0 102900 -410.50736 -410.50736 1.87747e-09 6.4428387e-09 9.7833242e-10 -1.7887611e-09 -410.50736 0 102910 -410.50736 -410.50736 7.7193311e-10 9.558089e-11 6.7529977e-10 1.5449187e-09 -410.50736 0 Loop time of 0.407702 on 1 procs for 535 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.507348766 -410.507360609 -410.507360609 Force two-norm initial, final = 0.0828877 2.48302e-12 Force max component initial, final = 0.0531833 1.32078e-12 Final line search alpha, max atom move = 1 1.32078e-12 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35371 | 0.35371 | 0.35371 | 0.0 | 86.76 Neigh | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.17 Comm | 0.012989 | 0.012989 | 0.012989 | 0.0 | 3.19 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.03 Modify | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.11 Other | | 0.03973 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3615 ave 3615 max 3615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15703 ave 15703 max 15703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15703 Ave neighs/atom = 135.371 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 : 102910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102910 -410.51057 -410.51057 -11.508312 62.55326 -61.55843 -35.519767 -410.51057 0 103000 -410.51058 -410.51058 -0.5249464 0.38393141 0.093724666 -2.0524953 -410.51058 0 103100 -410.51058 -410.51058 0.028136002 -0.082242526 -0.028488392 0.19513892 -410.51058 0 103200 -410.51058 -410.51058 0.015432613 0.076139375 0.0023148965 -0.032156431 -410.51058 0 103300 -410.51058 -410.51058 0.00022947927 0.0019421369 0.0012728838 -0.0025265828 -410.51058 0 103400 -410.51058 -410.51058 1.4139582e-06 -8.0349767e-06 -4.0811013e-06 1.6357953e-05 -410.51058 0 103500 -410.51058 -410.51058 -8.5091244e-08 -1.4471844e-07 -2.3938146e-07 1.2882616e-07 -410.51058 0 103540 -410.51058 -410.51058 1.0330061e-08 2.0593063e-08 1.7950855e-08 -7.5537344e-09 -410.51058 0 Loop time of 0.474833 on 1 procs for 630 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.510569495 -410.510579606 -410.510579606 Force two-norm initial, final = 0.0816497 2.67118e-11 Force max component initial, final = 0.053477 1.76039e-11 Final line search alpha, max atom move = 1 1.76039e-11 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41318 | 0.41318 | 0.41318 | 0.0 | 87.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014592 | 0.014592 | 0.014592 | 0.0 | 3.07 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 0.13 Other | | 0.04633 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15703 ave 15703 max 15703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15703 Ave neighs/atom = 135.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103540 -410.51336 -410.51336 -9.9601132 62.768065 -61.847782 -30.800623 -410.51336 0 103600 -410.51337 -410.51337 -2.0370038 -2.8755201 0.032385804 -3.267877 -410.51337 0 103700 -410.51337 -410.51337 -0.71844801 -1.0823518 -1.2079992 0.13500695 -410.51337 0 103800 -410.51337 -410.51337 -0.16658052 -0.1317715 0.12825362 -0.49622367 -410.51337 0 103900 -410.51337 -410.51337 -0.001128302 -0.00042656918 -0.0012753199 -0.0016830169 -410.51337 0 104000 -410.51337 -410.51337 -0.00095718045 -0.00098272114 -0.0013287703 -0.00056004989 -410.51337 0 104100 -410.51337 -410.51337 -5.4583374e-07 -5.7274327e-07 -5.3680299e-07 -5.2795498e-07 -410.51337 0 104192 -410.51337 -410.51337 9.5757658e-09 1.2004159e-08 8.4585804e-09 8.2645583e-09 -410.51337 0 Loop time of 0.464836 on 1 procs for 652 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.513362478 -410.513370941 -410.513370941 Force two-norm initial, final = 0.0803566 1.77477e-11 Force max component initial, final = 0.0536601 1.02616e-11 Final line search alpha, max atom move = 1 1.02616e-11 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40454 | 0.40454 | 0.40454 | 0.0 | 87.03 Neigh | 0.0014451 | 0.0014451 | 0.0014451 | 0.0 | 0.31 Comm | 0.01441 | 0.01441 | 0.01441 | 0.0 | 3.10 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.03 Modify | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.11 Other | | 0.0438 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15703 ave 15703 max 15703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15703 Ave neighs/atom = 135.371 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 : 104192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104192 -410.5157 -410.5157 -8.3088128 62.854288 -62.042258 -25.738469 -410.5157 0 104200 -410.5157 -410.5157 -10.287987 -7.4426108 -5.8467418 -17.574608 -410.5157 0 104300 -410.5157 -410.5157 -1.6741057 -1.6170638 -1.8843209 -1.5209323 -410.5157 0 104400 -410.5157 -410.5157 -0.45055527 -0.51443143 -0.19685086 -0.64038353 -410.5157 0 104500 -410.5157 -410.5157 -0.08703143 -0.11283438 0.061902286 -0.21016219 -410.5157 0 104600 -410.5157 -410.5157 -0.0061485678 -0.011045186 -0.00065326461 -0.0067472531 -410.5157 0 104626 -410.5157 -410.5157 -0.00021452925 -0.00026781794 -0.0002751318 -0.000100638 -410.5157 0 Loop time of 0.336558 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 = -410.515696616 -410.515703569 -410.515703569 Force two-norm initial, final = 0.0790532 5.64094e-07 Force max component initial, final = 0.0537334 2.35217e-07 Final line search alpha, max atom move = 1 2.35217e-07 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29101 | 0.29101 | 0.29101 | 0.0 | 86.47 Neigh | 0.0017052 | 0.0017052 | 0.0017052 | 0.0 | 0.51 Comm | 0.010358 | 0.010358 | 0.010358 | 0.0 | 3.08 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.03 Modify | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.11 Other | | 0.03301 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15703 ave 15703 max 15703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15703 Ave neighs/atom = 135.371 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 : 104626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104626 -410.51754 -410.51754 -6.5567974 62.810468 -62.14085 -20.34001 -410.51754 0 104700 -410.51755 -410.51755 -0.2101236 -0.67732525 0.29334496 -0.24639053 -410.51755 0 104800 -410.51755 -410.51755 -0.19934022 -0.4807811 0.11244231 -0.22968186 -410.51755 0 104900 -410.51755 -410.51755 -0.065809077 -0.11408905 -0.02640618 -0.056932 -410.51755 0 105000 -410.51755 -410.51755 7.8408604e-05 -0.0036220911 0.0020009817 0.0018563352 -410.51755 0 105100 -410.51755 -410.51755 -4.4820761e-06 -4.5208835e-05 3.3677376e-05 -1.9147692e-06 -410.51755 0 105200 -410.51755 -410.51755 -4.6816436e-10 -8.4582894e-09 -2.2693884e-09 9.3231847e-09 -410.51755 0 105277 -410.51755 -410.51755 8.1251712e-09 4.4810663e-09 7.3083071e-09 1.258614e-08 -410.51755 0 Loop time of 0.517573 on 1 procs for 651 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.517541567 -410.517547208 -410.517547208 Force two-norm initial, final = 0.077793 1.50917e-11 Force max component initial, final = 0.0536956 1.07597e-11 Final line search alpha, max atom move = 1 1.07597e-11 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44827 | 0.44827 | 0.44827 | 0.0 | 86.61 Neigh | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 0.14 Comm | 0.016598 | 0.016598 | 0.016598 | 0.0 | 3.21 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00059986 | 0.00059986 | 0.00059986 | 0.0 | 0.12 Other | | 0.05126 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3615 ave 3615 max 3615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15703 ave 15703 max 15703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15703 Ave neighs/atom = 135.371 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 : 105277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105277 -410.51887 -410.51887 -4.7035843 62.638619 -62.141018 -14.608354 -410.51887 0 105300 -410.51887 -410.51887 -1.5882322 -2.5980806 -1.067937 -1.0986791 -410.51887 0 105400 -410.51887 -410.51887 0.10466662 0.16706602 0.096652413 0.050281416 -410.51887 0 105500 -410.51887 -410.51887 -0.012942585 -0.0045482655 -0.015689688 -0.018589801 -410.51887 0 105600 -410.51887 -410.51887 -0.004407875 -0.011172444 -0.0032827547 0.0012315741 -410.51887 0 105700 -410.51887 -410.51887 -1.8451388e-07 -1.7931012e-07 -1.6690271e-07 -2.0732883e-07 -410.51887 0 105786 -410.51887 -410.51887 5.4407981e-08 -2.7017478e-08 7.6160056e-08 1.1408137e-07 -410.51887 0 Loop time of 0.39389 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 = -410.518867974 -410.518872562 -410.518872562 Force two-norm initial, final = 0.0766363 1.21194e-10 Force max component initial, final = 0.0535484 9.75262e-11 Final line search alpha, max atom move = 1 9.75262e-11 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3394 | 0.3394 | 0.3394 | 0.0 | 86.17 Neigh | 0.0029147 | 0.0029147 | 0.0029147 | 0.0 | 0.74 Comm | 0.012811 | 0.012811 | 0.012811 | 0.0 | 3.25 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.03 Modify | 0.00045753 | 0.00045753 | 0.00045753 | 0.0 | 0.12 Other | | 0.0382 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3615 ave 3615 max 3615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15703 ave 15703 max 15703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15703 Ave neighs/atom = 135.371 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105786 -410.51965 -410.51965 -2.7517537 62.338019 -62.041856 -8.5514247 -410.51965 0 105800 -410.51965 -410.51965 0.53810417 0.55308085 0.49782482 0.56340686 -410.51965 0 105900 -410.51965 -410.51965 -0.0011896445 -0.0013475934 0.0040209952 -0.0062423351 -410.51965 0 106000 -410.51965 -410.51965 -0.00016531426 0.0002159789 -0.00062566857 -8.6253123e-05 -410.51965 0 106100 -410.51965 -410.51965 -4.8059418e-05 -0.00013827868 6.4462623e-05 -7.0362195e-05 -410.51965 0 106200 -410.51965 -410.51965 -3.1895033e-08 -8.7788252e-08 2.8069832e-08 -3.5966678e-08 -410.51965 0 106240 -410.51965 -410.51965 9.2303717e-09 -6.197671e-09 1.4433632e-08 1.9455154e-08 -410.51965 0 Loop time of 0.363998 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 = -410.519647704 -410.519651561 -410.519651561 Force two-norm initial, final = 0.07565 2.16289e-11 Force max component initial, final = 0.0532913 1.66318e-11 Final line search alpha, max atom move = 1 1.66318e-11 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31397 | 0.31397 | 0.31397 | 0.0 | 86.26 Neigh | 0.0014489 | 0.0014489 | 0.0014489 | 0.0 | 0.40 Comm | 0.011205 | 0.011205 | 0.011205 | 0.0 | 3.08 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.03 Modify | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 0.12 Other | | 0.03683 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15703 ave 15703 max 15703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15703 Ave neighs/atom = 135.371 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106240 -410.51985 -410.51985 -0.70516755 61.909668 -61.843524 -2.1816467 -410.51985 0 106300 -410.51986 -410.51986 -0.22695784 -0.24886838 -0.23959887 -0.19240627 -410.51986 0 106400 -410.51986 -410.51986 0.0010375071 0.0021703264 0.00077069314 0.00017150178 -410.51986 0 106500 -410.51986 -410.51986 -0.00086062098 -0.00094920033 -0.0010188736 -0.00061378899 -410.51986 0 106600 -410.51986 -410.51986 -1.1497697e-06 -1.3994317e-06 -9.8248883e-07 -1.0673886e-06 -410.51986 0 106700 -410.51986 -410.51986 8.7058177e-09 9.6330169e-09 1.690698e-08 -4.2254382e-10 -410.51986 0 106742 -410.51986 -410.51986 -3.539686e-09 -1.5927664e-08 -1.395184e-09 6.7037897e-09 -410.51986 0 Loop time of 0.362468 on 1 procs for 502 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 = -410.519854087 -410.5198576 -410.5198576 Force two-norm initial, final = 0.0749076 2.17286e-11 Force max component initial, final = 0.052925 1.36154e-11 Final line search alpha, max atom move = 1 1.36154e-11 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3163 | 0.3163 | 0.3163 | 0.0 | 87.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011177 | 0.011177 | 0.011177 | 0.0 | 3.08 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.03 Modify | 0.00048399 | 0.00048399 | 0.00048399 | 0.0 | 0.13 Other | | 0.03442 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15703 ave 15703 max 15703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15703 Ave neighs/atom = 135.371 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:01:22 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 6.26136 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 = 7.50679 ghost atom cutoff = 7.50679 binsize = 3.75339, bins = 2 1 33 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) = 4.361 | 4.361 | 4.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -409.36278 -409.36278 4161.9243 -1059.7795 -1059.7795 14605.332 -409.36278 0 100 -410.08763 -410.08763 -34.021765 73.421735 -129.7053 -45.781727 -410.08763 0 200 -410.09436 -410.09436 -34.806325 -45.009201 -6.9220493 -52.487723 -410.09436 0 300 -410.09576 -410.09576 6.4223671 -5.673904 16.035675 8.9053301 -410.09576 0 400 -410.41319 -410.41319 -1216.9545 -1494.2773 -2940.8277 784.24142 -410.41319 0 500 -410.50432 -410.50432 -183.75758 63.32176 -1443.5453 828.95082 -410.50432 0 600 -410.54508 -410.54508 -129.90308 314.34344 -253.79801 -450.25466 -410.54508 0 700 -410.55989 -410.55989 -371.36286 -463.93906 -239.09487 -411.05466 -410.55989 0 800 -410.56783 -410.56783 -44.591235 -44.476922 103.11483 -192.41161 -410.56783 0 900 -410.58296 -410.58296 54.932418 -42.872089 49.312558 158.35678 -410.58296 0 1000 -410.58721 -410.58721 -5.804335 -49.951581 122.50555 -89.966977 -410.58721 0 1100 -410.58861 -410.58861 -46.427015 0.43151099 -35.553294 -104.15926 -410.58861 0 1200 -410.58898 -410.58898 29.052565 51.929181 85.85293 -50.624416 -410.58898 0 1300 -410.58931 -410.58931 -31.072712 -21.361222 -14.293398 -57.563516 -410.58931 0 1400 -410.58935 -410.58935 6.3387136 6.1599308 12.17763 0.67858038 -410.58935 0 1500 -410.5894 -410.5894 -3.1441257 -6.5765478 1.2066661 -4.0624955 -410.5894 0 1600 -410.58941 -410.58941 -9.7811261 -9.2418304 -21.533014 1.4314656 -410.58941 0 1700 -410.58942 -410.58942 -4.5926159 -2.4862713 -9.9717739 -1.3198026 -410.58942 0 1800 -410.58943 -410.58943 1.2006258 -0.19739244 0.37395167 3.4253182 -410.58943 0 1900 -410.58943 -410.58943 1.5962152 0.82086384 1.4203234 2.5474584 -410.58943 0 2000 -410.58943 -410.58943 1.0301852 2.0721092 0.78697567 0.23147076 -410.58943 0 2100 -410.58944 -410.58944 1.2643257 1.7245397 1.9544699 0.11396735 -410.58944 0 2200 -410.58944 -410.58944 -0.16208662 1.9740013 -1.5365407 -0.9237204 -410.58944 0 2300 -410.58944 -410.58944 -0.085792719 -0.55947371 0.3672337 -0.065138147 -410.58944 0 2400 -410.58944 -410.58944 0.090652349 -0.14318246 0.33682229 0.07831722 -410.58944 0 2500 -410.58944 -410.58944 -0.011265963 0.0041589843 -0.033403968 -0.0045529054 -410.58944 0 2600 -410.58944 -410.58944 -0.030539888 -0.55880603 0.41397929 0.053207078 -410.58944 0 2700 -410.58944 -410.58944 -0.00074907441 0.0049882604 -0.0013879237 -0.0058475599 -410.58944 0 2800 -410.58944 -410.58944 -0.00097194328 -0.00059230947 -0.0017964319 -0.0005270885 -410.58944 0 2900 -410.58944 -410.58944 8.1248363e-06 -0.0001830431 -0.0004039937 0.00061141131 -410.58944 0 2909 -410.58944 -410.58944 0.0038478848 0.0047667613 0.0041822392 0.0025946539 -410.58944 0 Loop time of 2.74257 on 1 procs for 2909 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.362778686 -410.589438205 -410.589438205 Force two-norm initial, final = 13.8929 5.87866e-06 Force max component initial, final = 12.4889 4.08615e-06 Final line search alpha, max atom move = 1 4.08615e-06 Iterations, force evaluations = 2909 5817 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0054 | 2.0054 | 2.0054 | 0.0 | 73.12 Neigh | 0.39004 | 0.39004 | 0.39004 | 0.0 | 14.22 Comm | 0.10184 | 0.10184 | 0.10184 | 0.0 | 3.71 Output | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2447 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15555 ave 15555 max 15555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15555 Ave neighs/atom = 134.095 Neighbor list builds = 929 Dangerous builds = 536 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2909 -409.29314 -409.29314 4321.2368 2221.9218 -4262.0914 15003.88 -409.29314 0 3000 -410.34802 -410.34802 -918.24209 -1115.8415 -591.55361 -1047.3312 -410.34802 0 3100 -410.47579 -410.47579 214.27978 566.31771 -206.1514 282.67305 -410.47579 0 3200 -410.56142 -410.56142 1027.4083 663.32795 751.78938 1667.1074 -410.56142 0 3300 -410.57766 -410.57766 250.50038 229.09699 340.49629 181.90786 -410.57766 0 3400 -410.58118 -410.58118 -7.0966368 21.994638 -30.824022 -12.460526 -410.58118 0 3500 -410.58166 -410.58166 70.793826 89.087734 92.571285 30.72246 -410.58166 0 3600 -410.58197 -410.58197 12.954168 -1.8582337 12.998248 27.722491 -410.58197 0 3700 -410.5824 -410.5824 -5.8001643 -27.765773 25.659454 -15.294175 -410.5824 0 3800 -410.58249 -410.58249 -9.2895229 -12.985812 -20.331689 5.448932 -410.58249 0 3900 -410.58251 -410.58251 1.8785138 -2.364208 4.6574694 3.3422799 -410.58251 0 4000 -410.58252 -410.58252 1.5529618 2.4833427 1.3736388 0.80190387 -410.58252 0 4100 -410.58252 -410.58252 2.5195596 0.10620488 2.4619774 4.9904966 -410.58252 0 4200 -410.58252 -410.58252 0.41566749 0.83229714 0.46898507 -0.054279749 -410.58252 0 4300 -410.58252 -410.58252 1.0792568 0.38549923 1.114371 1.7379002 -410.58252 0 4400 -410.58252 -410.58252 0.48786798 0.9849732 0.57712859 -0.09849786 -410.58252 0 4500 -410.58252 -410.58252 0.36740059 0.54985248 0.59069731 -0.038348024 -410.58252 0 4600 -410.58252 -410.58252 0.05637492 -0.078611176 0.070649764 0.17708617 -410.58252 0 4700 -410.58252 -410.58252 0.0099631821 -0.094378305 0.11756378 0.0067040671 -410.58252 0 4800 -410.58252 -410.58252 0.0026702206 -0.0038134676 -0.014997981 0.02682211 -410.58252 0 4900 -410.58252 -410.58252 0.001617119 -0.0012740668 0.0028779421 0.0032474817 -410.58252 0 5000 -410.58252 -410.58252 0.0002911771 0.0005138601 4.2363609e-05 0.00031730758 -410.58252 0 5100 -410.58252 -410.58252 -1.5429421e-06 -6.0345793e-05 5.701354e-05 -1.2965737e-06 -410.58252 0 5200 -410.58252 -410.58252 -5.869521e-06 -2.3045416e-05 1.8502116e-05 -1.3065263e-05 -410.58252 0 5264 -410.58252 -410.58252 -1.265284e-06 -1.6020873e-06 -1.4815139e-06 -7.1225062e-07 -410.58252 0 Loop time of 2.1188 on 1 procs for 2355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.293138714 -410.582521725 -410.582521725 Force two-norm initial, final = 14.7652 1.97807e-09 Force max component initial, final = 12.8285 1.36621e-09 Final line search alpha, max atom move = 1 1.36621e-09 Iterations, force evaluations = 2355 4708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.638 | 1.638 | 1.638 | 0.0 | 77.31 Neigh | 0.21238 | 0.21238 | 0.21238 | 0.0 | 10.02 Comm | 0.073928 | 0.073928 | 0.073928 | 0.0 | 3.49 Output | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.194 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 485 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 : 5264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5264 -410.32732 -410.32732 918.48697 -1646.8574 2067.8025 2334.5158 -410.32732 0 5300 -410.35498 -410.35498 75.552498 488.86037 -57.903929 -204.29895 -410.35498 0 5400 -410.356 -410.356 0.61991069 0.010819047 2.1016536 -0.25274057 -410.356 0 5500 -410.356 -410.356 -0.84270208 3.0052277 -5.3966993 -0.13663456 -410.356 0 5600 -410.356 -410.356 0.010604084 0.050383301 -0.082411407 0.063840358 -410.356 0 5700 -410.356 -410.356 0.0044804286 0.012715286 0.012613429 -0.01188743 -410.356 0 5800 -410.356 -410.356 -0.00064062376 -0.00033849118 -0.0008089723 -0.0007744078 -410.356 0 5806 -410.356 -410.356 -0.00067732422 -0.0002529519 -0.0011927884 -0.00058623238 -410.356 0 Loop time of 0.486492 on 1 procs for 542 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.327323522 -410.356003755 -410.356003755 Force two-norm initial, final = 3.10211 1.15992e-06 Force max component initial, final = 1.99609 1.01948e-06 Final line search alpha, max atom move = 1 1.01948e-06 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39073 | 0.39073 | 0.39073 | 0.0 | 80.32 Neigh | 0.03341 | 0.03341 | 0.03341 | 0.0 | 6.87 Comm | 0.015986 | 0.015986 | 0.015986 | 0.0 | 3.29 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.03 Modify | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 0.11 Other | | 0.04569 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5806 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.362 | 3.362 | 3.362 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5806 -410.35595 -410.35595 -0.033244853 0.57094031 -2.6580814 1.9874066 -410.35595 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: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 5806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5806 -410.35595 -410.35595 -0.033244853 0.57094031 -2.6580814 1.9874066 -410.35595 0 5900 -410.35595 -410.35595 -0.067059578 -0.086350049 -0.0018916846 -0.112937 -410.35595 0 6000 -410.35595 -410.35595 -0.023845307 -0.078782123 0.052769128 -0.045522926 -410.35595 0 6100 -410.35595 -410.35595 -0.04951455 -0.042322955 -0.03878335 -0.067437344 -410.35595 0 6200 -410.35595 -410.35595 -9.2979875e-05 0.00045722661 -0.0012859448 0.00054977852 -410.35595 0 6300 -410.35595 -410.35595 -7.1684275e-08 -5.1889134e-07 1.4426098e-07 1.5957754e-07 -410.35595 0 6378 -410.35595 -410.35595 -4.1242554e-09 -6.1139564e-09 -8.6186174e-10 -5.3969481e-09 -410.35595 0 Loop time of 0.482286 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 = -410.355946016 -410.355946111 -410.355946111 Force two-norm initial, final = 0.00321104 7.58957e-12 Force max component initial, final = 0.00227417 5.23091e-12 Final line search alpha, max atom move = 1 5.23091e-12 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41797 | 0.41797 | 0.41797 | 0.0 | 86.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014625 | 0.014625 | 0.014625 | 0.0 | 3.03 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00062132 | 0.00062132 | 0.00062132 | 0.0 | 0.13 Other | | 0.04897 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6378 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.362 | 3.362 | 3.362 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6378 -410.35597 -410.35597 -0.66827586 0.10419596 -3.1567275 1.047704 -410.35597 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: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 6378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6378 -410.35597 -410.35597 -0.66827586 0.10419596 -3.1567275 1.047704 -410.35597 0 6400 -410.35597 -410.35597 -0.088355 -0.10059772 -0.072802751 -0.091664531 -410.35597 0 6500 -410.35597 -410.35597 0.010626807 0.0093021668 0.016337201 0.0062410525 -410.35597 0 6600 -410.35597 -410.35597 4.0715128e-06 1.3969415e-05 2.4438293e-05 -2.619317e-05 -410.35597 0 6700 -410.35597 -410.35597 4.4643888e-08 -6.7672267e-07 6.3432665e-07 1.7632768e-07 -410.35597 0 6774 -410.35597 -410.35597 -1.2629351e-08 -3.1231597e-08 2.9875779e-08 -3.6532235e-08 -410.35597 0 Loop time of 0.323975 on 1 procs for 396 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.355968657 -410.355968774 -410.355968774 Force two-norm initial, final = 0.00327631 5.14383e-11 Force max component initial, final = 0.0027008 3.12558e-11 Final line search alpha, max atom move = 1 3.12558e-11 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28095 | 0.28095 | 0.28095 | 0.0 | 86.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098066 | 0.0098066 | 0.0098066 | 0.0 | 3.03 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.03 Modify | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.14 Other | | 0.03269 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6774 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.362 | 3.362 | 3.362 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6774 -410.35595 -410.35595 0.4132951 0.00396155 1.6410834 -0.40515967 -410.35595 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: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 6774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6774 -410.35595 -410.35595 0.4132951 0.00396155 1.6410834 -0.40515967 -410.35595 0 6800 -410.35595 -410.35595 0.010221658 -0.037715373 -0.011733305 0.080113653 -410.35595 0 6900 -410.35595 -410.35595 8.4928921e-05 -0.0002334996 0.00091963 -0.00043134363 -410.35595 0 7000 -410.35595 -410.35595 5.3028419e-06 8.1654264e-06 2.7023003e-06 5.040799e-06 -410.35595 0 7100 -410.35595 -410.35595 2.642494e-08 3.524788e-08 1.7320458e-08 2.6706483e-08 -410.35595 0 7200 -410.35595 -410.35595 1.2972022e-09 -2.7106461e-09 1.5113565e-09 5.0908961e-09 -410.35595 0 7253 -410.35595 -410.35595 3.371468e-09 3.9176161e-09 1.8193601e-09 4.3774278e-09 -410.35595 0 Loop time of 0.412404 on 1 procs for 479 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.355947417 -410.355947448 -410.355947448 Force two-norm initial, final = 0.00167162 6.78055e-12 Force max component initial, final = 0.00140406 3.74519e-12 Final line search alpha, max atom move = 1 3.74519e-12 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35633 | 0.35633 | 0.35633 | 0.0 | 86.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012476 | 0.012476 | 0.012476 | 0.0 | 3.03 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.12 Other | | 0.04298 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7253 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.362 | 3.362 | 3.362 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7253 -410.35595 -410.35595 0.25525912 -0.11033187 1.5165414 -0.64043218 -410.35595 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: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 7253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7253 -410.35595 -410.35595 0.25525912 -0.11033187 1.5165414 -0.64043218 -410.35595 0 7300 -410.35595 -410.35595 -0.078183132 -0.040640788 -0.16206085 -0.031847757 -410.35595 0 7400 -410.35595 -410.35595 -0.00077802857 -0.003507416 -0.00102092 0.0021942503 -410.35595 0 7500 -410.35595 -410.35595 -1.4771642e-06 -1.6112766e-06 -2.0928525e-06 -7.2736358e-07 -410.35595 0 7600 -410.35595 -410.35595 -1.0226796e-07 -8.1519486e-08 -1.618644e-07 -6.3419988e-08 -410.35595 0 7700 -410.35595 -410.35595 8.4896195e-09 1.0225991e-08 7.3201557e-09 7.9227119e-09 -410.35595 0 7800 -410.35595 -410.35595 1.6009854e-09 1.7158241e-09 8.7165894e-10 2.2154732e-09 -410.35595 0 7835 -410.35595 -410.35595 5.968196e-10 4.468351e-10 -4.6522107e-10 1.8088448e-09 -410.35595 0 Loop time of 0.456957 on 1 procs for 582 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.355946084 -410.355946111 -410.355946111 Force two-norm initial, final = 0.00161483 2.17881e-12 Force max component initial, final = 0.00129751 1.54759e-12 Final line search alpha, max atom move = 1 1.54759e-12 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3972 | 0.3972 | 0.3972 | 0.0 | 86.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013918 | 0.013918 | 0.013918 | 0.0 | 3.05 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.03 Modify | 0.00054526 | 0.00054526 | 0.00054526 | 0.0 | 0.12 Other | | 0.04517 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7835 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.362 | 3.362 | 3.362 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7835 -410.35596 -410.35596 0.096273416 -0.22691855 1.3913077 -0.8755689 -410.35596 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: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 7835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7835 -410.35596 -410.35596 0.096273416 -0.22691855 1.3913077 -0.8755689 -410.35596 0 7900 -410.35596 -410.35596 -0.10610126 -0.17791129 -0.034847054 -0.10554542 -410.35596 0 8000 -410.35596 -410.35596 -0.0057213988 -0.0079401223 -0.0020726767 -0.0071513974 -410.35596 0 8100 -410.35596 -410.35596 -4.5937602e-06 -5.7898913e-06 -5.8575813e-06 -2.1338079e-06 -410.35596 0 8177 -410.35596 -410.35596 3.2829759e-05 1.4429958e-05 4.5102165e-05 3.8957153e-05 -410.35596 0 Loop time of 0.294585 on 1 procs for 342 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 = -410.355964828 -410.355964853 -410.355964853 Force two-norm initial, final = 0.00159785 5.29652e-08 Force max component initial, final = 0.00119036 3.8588e-08 Final line search alpha, max atom move = 1 3.8588e-08 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2551 | 0.2551 | 0.2551 | 0.0 | 86.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089302 | 0.0089302 | 0.0089302 | 0.0 | 3.03 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.02 Modify | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.13 Other | | 0.03012 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8177 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.362 | 3.362 | 3.362 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8177 -410.35595 -410.35595 -0.028524073 0.12744751 -0.67994129 0.46692156 -410.35595 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: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 8177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8177 -410.35595 -410.35595 -0.028524073 0.12744751 -0.67994129 0.46692156 -410.35595 0 8200 -410.35595 -410.35595 0.0086164865 0.059442588 -0.015312762 -0.018280366 -410.35595 0 8300 -410.35595 -410.35595 0.00088011231 -0.012974706 0.033877181 -0.018262138 -410.35595 0 8364 -410.35595 -410.35595 -1.9612059e-05 -0.00010865741 1.0872168e-05 3.8949068e-05 -410.35595 0 Loop time of 0.155666 on 1 procs for 187 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.355952961 -410.355952967 -410.355952967 Force two-norm initial, final = 0.000799922 2.279e-07 Force max component initial, final = 0.000581737 9.29639e-08 Final line search alpha, max atom move = 1 9.29639e-08 Iterations, force evaluations = 187 374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13522 | 0.13522 | 0.13522 | 0.0 | 86.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0046806 | 0.0046806 | 0.0046806 | 0.0 | 3.01 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.02 Modify | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.13 Other | | 0.01553 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8364 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.362 | 3.362 | 3.362 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8364 -410.35595 -410.35595 -0.067654864 0.098977799 -0.71113057 0.40918818 -410.35595 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: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 8364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8364 -410.35595 -410.35595 -0.067654864 0.098977799 -0.71113057 0.40918818 -410.35595 0 8400 -410.35595 -410.35595 -0.014471024 0.0052662664 -0.042564617 -0.0061147213 -410.35595 0 8500 -410.35595 -410.35595 -0.0001104408 3.0571085e-05 -0.00020582851 -0.00015606499 -410.35595 0 8598 -410.35595 -410.35595 -2.957315e-07 -2.8800517e-07 -4.7620499e-07 -1.2298433e-07 -410.35595 0 Loop time of 0.192292 on 1 procs for 234 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.355946105 -410.355946111 -410.355946111 Force two-norm initial, final = 0.000799168 9.18623e-10 Force max component initial, final = 0.000608421 4.07427e-10 Final line search alpha, max atom move = 1 4.07427e-10 Iterations, force evaluations = 234 468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16674 | 0.16674 | 0.16674 | 0.0 | 86.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0057898 | 0.0057898 | 0.0057898 | 0.0 | 3.01 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.02 Modify | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.12 Other | | 0.0195 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8598 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.362 | 3.362 | 3.362 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8598 -410.35594 -410.35594 -0.10771686 0.069413447 -0.74246624 0.34990223 -410.35594 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: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 8598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8598 -410.35594 -410.35594 -0.10771686 0.069413447 -0.74246624 0.34990223 -410.35594 0 8600 -410.35594 -410.35594 -0.28993276 -0.32700746 -0.01806723 -0.52472359 -410.35594 0 8700 -410.35594 -410.35594 0.0021653977 0.0060400995 0.0050126536 -0.0045565599 -410.35594 0 8800 -410.35594 -410.35594 -4.1208361e-06 -3.2936715e-07 -1.039503e-06 -1.0993638e-05 -410.35594 0 8900 -410.35594 -410.35594 1.1541608e-08 2.282859e-07 1.0323478e-07 -2.9689585e-07 -410.35594 0 8950 -410.35594 -410.35594 -2.4112624e-08 -3.458461e-09 -3.6794577e-08 -3.2084835e-08 -410.35594 0 Loop time of 0.289788 on 1 procs for 352 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 = -410.355944269 -410.355944275 -410.355944275 Force two-norm initial, final = 0.000803306 4.36323e-11 Force max component initial, final = 0.000635231 3.14803e-11 Final line search alpha, max atom move = 1 3.14803e-11 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25101 | 0.25101 | 0.25101 | 0.0 | 86.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0088267 | 0.0088267 | 0.0088267 | 0.0 | 3.05 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.13 Other | | 0.02952 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8950 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.362 | 3.362 | 3.362 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8950 -410.35595 -410.35595 -0.14748183 0.040400018 -0.77386843 0.29102292 -410.35595 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: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 8950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8950 -410.35595 -410.35595 -0.14748183 0.040400018 -0.77386843 0.29102292 -410.35595 0 9000 -410.35595 -410.35595 -0.041043958 -0.037481912 -0.034022737 -0.051627226 -410.35595 0 9100 -410.35595 -410.35595 -2.7781245e-05 1.3574221e-05 -0.00012739516 3.0477204e-05 -410.35595 0 9192 -410.35595 -410.35595 2.2384976e-06 2.2946509e-06 2.2949665e-06 2.1258755e-06 -410.35595 0 Loop time of 0.20018 on 1 procs for 242 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.355947441 -410.355947448 -410.355947448 Force two-norm initial, final = 0.000812718 4.20153e-09 Force max component initial, final = 0.000662098 1.9635e-09 Final line search alpha, max atom move = 1 1.9635e-09 Iterations, force evaluations = 242 484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17339 | 0.17339 | 0.17339 | 0.0 | 86.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0061264 | 0.0061264 | 0.0061264 | 0.0 | 3.06 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.02 Modify | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.12 Other | | 0.02039 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9192 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.362 | 3.362 | 3.362 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9192 -410.35595 -410.35595 0.078641443 -0.016765976 0.39086988 -0.13817957 -410.35595 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: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 9192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9192 -410.35595 -410.35595 0.078641443 -0.016765976 0.39086988 -0.13817957 -410.35595 0 9200 -410.35595 -410.35595 -0.0027026531 -0.019741072 0.0072019843 0.0044311283 -410.35595 0 9300 -410.35595 -410.35595 2.4955081e-05 4.3911314e-05 4.0698965e-05 -9.7450379e-06 -410.35595 0 9400 -410.35595 -410.35595 4.2902723e-08 -2.0001346e-08 1.2990641e-07 1.8803099e-08 -410.35595 0 9500 -410.35595 -410.35595 -2.8549776e-09 -4.2527159e-09 -1.6971058e-09 -2.615111e-09 -410.35595 0 9513 -410.35595 -410.35595 3.7447401e-09 1.0264614e-08 -2.0136496e-09 2.9832563e-09 -410.35595 0 Loop time of 0.27763 on 1 procs for 321 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 = -410.355945234 -410.355945236 -410.355945236 Force two-norm initial, final = 0.000407944 9.66194e-12 Force max component initial, final = 0.000334416 8.78209e-12 Final line search alpha, max atom move = 1 8.78209e-12 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24024 | 0.24024 | 0.24024 | 0.0 | 86.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0083911 | 0.0083911 | 0.0083911 | 0.0 | 3.02 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.03 Modify | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.12 Other | | 0.02858 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9513 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.362 | 3.362 | 3.362 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9513 -410.35594 -410.35594 0.06886191 -0.023758723 0.38305331 -0.15270885 -410.35594 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: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 9513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9513 -410.35594 -410.35594 0.06886191 -0.023758723 0.38305331 -0.15270885 -410.35594 0 9600 -410.35594 -410.35594 -0.00026748752 0.001137291 0.00095144773 -0.0028912013 -410.35594 0 9700 -410.35594 -410.35594 3.5099747e-10 -6.2184175e-07 1.2399484e-06 -6.1705368e-07 -410.35594 0 9778 -410.35594 -410.35594 -1.0166607e-08 -7.069541e-09 -2.9836471e-08 6.4061902e-09 -410.35594 0 Loop time of 0.22035 on 1 procs for 265 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.355944274 -410.355944275 -410.355944275 Force two-norm initial, final = 0.000404949 2.69105e-11 Force max component initial, final = 0.000327729 2.55272e-11 Final line search alpha, max atom move = 1 2.55272e-11 Iterations, force evaluations = 265 530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19093 | 0.19093 | 0.19093 | 0.0 | 86.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0067134 | 0.0067134 | 0.0067134 | 0.0 | 3.05 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.02 Modify | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.12 Other | | 0.0224 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9778 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.362 | 3.362 | 3.362 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9778 -410.35594 -410.35594 0.058939683 -0.030980763 0.37519644 -0.16739663 -410.35594 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: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 9778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9778 -410.35594 -410.35594 0.058939683 -0.030980763 0.37519644 -0.16739663 -410.35594 0 9800 -410.35594 -410.35594 0.028590612 0.029982182 0.011602911 0.044186742 -410.35594 0 9817 -410.35594 -410.35594 -0.00039987332 -0.0022125846 -0.0011862735 0.0021992381 -410.35594 0 Loop time of 0.0318172 on 1 procs for 39 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 = -410.355944565 -410.355944567 -410.355944567 Force two-norm initial, final = 0.00040258 4.96693e-06 Force max component initial, final = 0.000321006 1.89302e-06 Final line search alpha, max atom move = 1 1.89302e-06 Iterations, force evaluations = 39 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027648 | 0.027648 | 0.027648 | 0.0 | 86.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0009551 | 0.0009551 | 0.0009551 | 0.0 | 3.00 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.05 Modify | 3.7432e-05 | 3.7432e-05 | 3.7432e-05 | 0.0 | 0.12 Other | | 0.00316 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9817 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.362 | 3.362 | 3.362 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9817 -410.35594 -410.35594 -0.028617977 0.014180065 -0.18779352 0.087759525 -410.35594 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: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 9817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9817 -410.35594 -410.35594 -0.028617977 0.014180065 -0.18779352 0.087759525 -410.35594 0 9900 -410.35594 -410.35594 -0.0033659411 -0.0041435137 -0.0021012182 -0.0038530915 -410.35594 0 10000 -410.35594 -410.35594 9.321411e-07 9.7698424e-07 8.2993842e-07 9.8950065e-07 -410.35594 0 10038 -410.35594 -410.35594 -8.9420797e-09 -5.6873487e-09 -1.2139787e-08 -8.999103e-09 -410.35594 0 Loop time of 0.17451 on 1 procs for 221 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 = -410.355944264 -410.355944264 -410.355944264 Force two-norm initial, final = 0.00020222 1.6217e-11 Force max component initial, final = 0.00016067 1.03864e-11 Final line search alpha, max atom move = 1 1.03864e-11 Iterations, force evaluations = 221 442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15167 | 0.15167 | 0.15167 | 0.0 | 86.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0052238 | 0.0052238 | 0.0052238 | 0.0 | 2.99 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.02 Modify | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.12 Other | | 0.01736 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10038 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.362 | 3.362 | 3.362 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10038 -410.35594 -410.35594 -0.03071834 0.014556331 -0.18857662 0.081865264 -410.35594 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: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 10038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10038 -410.35594 -410.35594 -0.03071834 0.014556331 -0.18857662 0.081865264 -410.35594 0 10100 -410.35594 -410.35594 -0.00036363735 0.0042178625 -0.0040337546 -0.00127502 -410.35594 0 10173 -410.35594 -410.35594 -6.9044803e-06 -4.6261053e-05 -3.0322308e-05 5.586992e-05 -410.35594 0 Loop time of 0.115431 on 1 procs for 135 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 = -410.355944275 -410.355944275 -410.355944275 Force two-norm initial, final = 0.000201554 6.75e-08 Force max component initial, final = 0.00016134 4.78006e-08 Final line search alpha, max atom move = 1 4.78006e-08 Iterations, force evaluations = 135 270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.099765 | 0.099765 | 0.099765 | 0.0 | 86.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035496 | 0.0035496 | 0.0035496 | 0.0 | 3.08 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.13 Other | | 0.01195 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10173 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.362 | 3.362 | 3.362 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10173 -410.35594 -410.35594 0.015663068 -0.0071020941 0.094504837 -0.040413539 -410.35594 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: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 10173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10173 -410.35594 -410.35594 0.015663068 -0.0071020941 0.094504837 -0.040413539 -410.35594 0 10200 -410.35594 -410.35594 -5.4087533e-05 -0.00020406844 3.840953e-05 3.3963112e-06 -410.35594 0 10300 -410.35594 -410.35594 -4.8287609e-07 -5.03453e-07 -3.6970176e-07 -5.7547353e-07 -410.35594 0 10308 -410.35594 -410.35594 3.5046058e-06 -1.787026e-06 7.5992549e-06 4.7015886e-06 -410.35594 0 Loop time of 0.115224 on 1 procs for 135 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 = -410.355944231 -410.355944231 -410.355944231 Force two-norm initial, final = 0.000100813 7.81816e-09 Force max component initial, final = 8.08554e-05 6.50169e-09 Final line search alpha, max atom move = 1 6.50169e-09 Iterations, force evaluations = 135 270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.099784 | 0.099784 | 0.099784 | 0.0 | 86.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034804 | 0.0034804 | 0.0034804 | 0.0 | 3.02 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.03 Modify | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.13 Other | | 0.01177 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10308 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.362 | 3.362 | 3.362 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10308 -410.35594 -410.35594 0.015053014 -0.0075098507 0.09405215 -0.041383257 -410.35594 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: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 10308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10308 -410.35594 -410.35594 0.015053014 -0.0075098507 0.09405215 -0.041383257 -410.35594 0 10400 -410.35594 -410.35594 7.8520482e-07 3.1188797e-06 9.8449903e-07 -1.7477642e-06 -410.35594 0 10417 -410.35594 -410.35594 -5.291112e-08 2.7093451e-07 1.337648e-07 -5.6343266e-07 -410.35594 0 Loop time of 0.0918181 on 1 procs for 109 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.355944264 -410.355944264 -410.355944264 Force two-norm initial, final = 0.000100714 1.48691e-09 Force max component initial, final = 8.04681e-05 4.82056e-10 Final line search alpha, max atom move = 1 4.82056e-10 Iterations, force evaluations = 109 218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.079642 | 0.079642 | 0.079642 | 0.0 | 86.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0027514 | 0.0027514 | 0.0027514 | 0.0 | 3.00 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.13 Other | | 0.009291 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10417 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.362 | 3.362 | 3.362 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10417 -410.35594 -410.35594 -0.0074470061 0.0038100571 -0.046960349 0.020809274 -410.35594 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: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 10417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10417 -410.35594 -410.35594 -0.0074470061 0.0038100571 -0.046960349 0.020809274 -410.35594 0 10500 -410.35594 -410.35594 4.8718829e-06 -4.6961503e-05 5.3139973e-05 8.4371779e-06 -410.35594 0 10600 -410.35594 -410.35594 5.5356137e-09 1.1134479e-08 2.5655125e-09 2.9068493e-09 -410.35594 0 10610 -410.35594 -410.35594 5.6542602e-09 6.3835016e-09 2.762738e-09 7.816541e-09 -410.35594 0 Loop time of 0.163887 on 1 procs for 193 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.355944238 -410.355944238 -410.355944238 Force two-norm initial, final = 5.03381e-05 1.02335e-11 Force max component initial, final = 4.01778e-05 6.68759e-12 Final line search alpha, max atom move = 1 6.68759e-12 Iterations, force evaluations = 193 386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14194 | 0.14194 | 0.14194 | 0.0 | 86.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0049689 | 0.0049689 | 0.0049689 | 0.0 | 3.03 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.03 Modify | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.13 Other | | 0.01672 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10610 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.362 | 3.362 | 3.362 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10610 -410.35594 -410.35594 -0.0076022472 0.0036964155 -0.047083268 0.020580111 -410.35594 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: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 10610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10610 -410.35594 -410.35594 -0.0076022472 0.0036964155 -0.047083268 0.020580111 -410.35594 0 10700 -410.35594 -410.35594 -1.9782292e-07 4.2220245e-06 2.638006e-06 -7.4534992e-06 -410.35594 0 10800 -410.35594 -410.35594 -1.5725511e-08 -1.5732149e-08 -2.9589424e-08 -1.8549599e-09 -410.35594 0 10845 -410.35594 -410.35594 -1.2295975e-09 2.8118375e-09 3.3695643e-09 -9.8701944e-09 -410.35594 0 Loop time of 0.183385 on 1 procs for 235 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 = -410.355944231 -410.355944231 -410.355944231 Force two-norm initial, final = 5.03715e-05 1.32897e-11 Force max component initial, final = 4.0283e-05 8.44463e-12 Final line search alpha, max atom move = 1 8.44463e-12 Iterations, force evaluations = 235 470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15959 | 0.15959 | 0.15959 | 0.0 | 87.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0054781 | 0.0054781 | 0.0054781 | 0.0 | 2.99 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.03 Modify | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.12 Other | | 0.01805 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10845 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.362 | 3.362 | 3.362 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10845 -410.35594 -410.35594 -0.007757448 0.0035832454 -0.04720602 0.020350431 -410.35594 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: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 10845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10845 -410.35594 -410.35594 -0.007757448 0.0035832454 -0.04720602 0.020350431 -410.35594 0 10900 -410.35594 -410.35594 2.0708444e-05 -0.00078183353 0.0016995001 -0.00085554122 -410.35594 0 11000 -410.35594 -410.35594 1.0704685e-07 2.2722871e-07 2.0122044e-07 -1.0730859e-07 -410.35594 0 11055 -410.35594 -410.35594 2.6937967e-09 6.3674028e-09 5.871833e-12 1.7081154e-09 -410.35594 0 Loop time of 0.161078 on 1 procs for 210 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 = -410.355944243 -410.355944243 -410.355944243 Force two-norm initial, final = 5.0406e-05 6.63731e-12 Force max component initial, final = 4.0388e-05 5.44775e-12 Final line search alpha, max atom move = 1 5.44775e-12 Iterations, force evaluations = 210 420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13998 | 0.13998 | 0.13998 | 0.0 | 86.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0048947 | 0.0048947 | 0.0048947 | 0.0 | 3.04 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.02 Modify | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.12 Other | | 0.01597 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11055 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.362 | 3.362 | 3.362 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11055 -410.35594 -410.35594 0.0038981312 -0.0017777791 0.023618452 -0.010146279 -410.35594 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: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 11055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11055 -410.35594 -410.35594 0.0038981312 -0.0017777791 0.023618452 -0.010146279 -410.35594 0 11100 -410.35594 -410.35594 -7.4614225e-06 -0.0001526989 -0.00011010442 0.00024041906 -410.35594 0 11200 -410.35594 -410.35594 4.2041019e-08 -8.6810015e-08 1.0912354e-07 1.0380953e-07 -410.35594 0 11296 -410.35594 -410.35594 6.3054403e-09 6.2992116e-09 1.4487248e-08 -1.8701383e-09 -410.35594 0 Loop time of 0.19082 on 1 procs for 241 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 = -410.355944235 -410.355944235 -410.355944235 Force two-norm initial, final = 2.52075e-05 1.65249e-11 Force max component initial, final = 2.02072e-05 1.23948e-11 Final line search alpha, max atom move = 1 1.23948e-11 Iterations, force evaluations = 241 482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16618 | 0.16618 | 0.16618 | 0.0 | 87.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.005717 | 0.005717 | 0.005717 | 0.0 | 3.00 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.02 Modify | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.12 Other | | 0.01866 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11296 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.362 | 3.362 | 3.362 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11296 -410.35594 -410.35594 0.0038593928 -0.0018059313 0.02358778 -0.01020367 -410.35594 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: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 11296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11296 -410.35594 -410.35594 0.0038593928 -0.0018059313 0.02358778 -0.01020367 -410.35594 0 11300 -410.35594 -410.35594 7.1896824e-05 4.1492704e-05 9.5179215e-05 7.9018553e-05 -410.35594 0 11400 -410.35594 -410.35594 -4.6928495e-07 -5.8675332e-07 -4.8888527e-07 -3.3221627e-07 -410.35594 0 11442 -410.35594 -410.35594 2.4856737e-09 -8.2210407e-07 7.1019654e-07 1.1936456e-07 -410.35594 0 Loop time of 0.110941 on 1 procs for 146 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 = -410.355944231 -410.355944231 -410.355944231 Force two-norm initial, final = 2.51987e-05 9.37998e-10 Force max component initial, final = 2.0181e-05 7.03367e-10 Final line search alpha, max atom move = 1 7.03367e-10 Iterations, force evaluations = 146 292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.096315 | 0.096315 | 0.096315 | 0.0 | 86.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034287 | 0.0034287 | 0.0034287 | 0.0 | 3.09 Output | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.03 Modify | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.12 Other | | 0.01103 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11442 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.362 | 3.362 | 3.362 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11442 -410.35594 -410.35594 0.0038205904 -0.0018350386 0.023557778 -0.010260968 -410.35594 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: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 11442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11442 -410.35594 -410.35594 0.0038205904 -0.0018350386 0.023557778 -0.010260968 -410.35594 0 11500 -410.35594 -410.35594 -4.749151e-05 2.1248336e-05 -0.00011179777 -5.1925102e-05 -410.35594 0 11575 -410.35594 -410.35594 6.4051721e-08 6.4252975e-07 -1.1650819e-06 7.1470727e-07 -410.35594 0 Loop time of 0.110228 on 1 procs for 133 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.355944232 -410.355944232 -410.355944232 Force two-norm initial, final = 2.51905e-05 1.2982e-09 Force max component initial, final = 2.01553e-05 9.96808e-10 Final line search alpha, max atom move = 1 9.96808e-10 Iterations, force evaluations = 133 266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.095761 | 0.095761 | 0.095761 | 0.0 | 86.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0033364 | 0.0033364 | 0.0033364 | 0.0 | 3.03 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.01 Modify | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.13 Other | | 0.01097 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:10 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 6.26136 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 = 7.50679 ghost atom cutoff = 7.50679 binsize = 3.75339, bins = 2 1 33 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) = 4.361 | 4.361 | 4.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -409.36278 -409.36278 4161.9243 -1059.7795 -1059.7795 14605.332 -409.36278 0 100 -410.08763 -410.08763 -34.021765 73.421735 -129.7053 -45.781727 -410.08763 0 200 -410.09436 -410.09436 -34.806325 -45.009201 -6.9220493 -52.487723 -410.09436 0 300 -410.09576 -410.09576 6.4223671 -5.673904 16.035675 8.9053301 -410.09576 0 400 -410.41319 -410.41319 -1216.9545 -1494.2773 -2940.8277 784.24142 -410.41319 0 500 -410.50432 -410.50432 -183.75758 63.32176 -1443.5453 828.95082 -410.50432 0 600 -410.54508 -410.54508 -129.90308 314.34344 -253.79801 -450.25466 -410.54508 0 700 -410.55989 -410.55989 -371.36286 -463.93906 -239.09487 -411.05466 -410.55989 0 800 -410.56783 -410.56783 -44.591235 -44.476922 103.11483 -192.41161 -410.56783 0 900 -410.58296 -410.58296 54.932418 -42.872089 49.312558 158.35678 -410.58296 0 1000 -410.58721 -410.58721 -5.804335 -49.951581 122.50555 -89.966977 -410.58721 0 1100 -410.58861 -410.58861 -46.427015 0.43151099 -35.553294 -104.15926 -410.58861 0 1200 -410.58898 -410.58898 29.052565 51.929181 85.85293 -50.624416 -410.58898 0 1300 -410.58931 -410.58931 -31.072712 -21.361222 -14.293398 -57.563516 -410.58931 0 1400 -410.58935 -410.58935 6.3387136 6.1599308 12.17763 0.67858038 -410.58935 0 1500 -410.5894 -410.5894 -3.1441257 -6.5765478 1.2066661 -4.0624955 -410.5894 0 1600 -410.58941 -410.58941 -9.7811261 -9.2418304 -21.533014 1.4314656 -410.58941 0 1700 -410.58942 -410.58942 -4.5926159 -2.4862713 -9.9717739 -1.3198026 -410.58942 0 1800 -410.58943 -410.58943 1.2006258 -0.19739244 0.37395167 3.4253182 -410.58943 0 1900 -410.58943 -410.58943 1.5962152 0.82086384 1.4203234 2.5474584 -410.58943 0 2000 -410.58943 -410.58943 1.0301852 2.0721092 0.78697567 0.23147076 -410.58943 0 2100 -410.58944 -410.58944 1.2643257 1.7245397 1.9544699 0.11396735 -410.58944 0 2200 -410.58944 -410.58944 -0.16208662 1.9740013 -1.5365407 -0.9237204 -410.58944 0 2300 -410.58944 -410.58944 -0.085792719 -0.55947371 0.3672337 -0.065138147 -410.58944 0 2400 -410.58944 -410.58944 0.090652349 -0.14318246 0.33682229 0.07831722 -410.58944 0 2500 -410.58944 -410.58944 -0.011265963 0.0041589843 -0.033403968 -0.0045529054 -410.58944 0 2600 -410.58944 -410.58944 -0.030539888 -0.55880603 0.41397929 0.053207078 -410.58944 0 2700 -410.58944 -410.58944 -0.00074907441 0.0049882604 -0.0013879237 -0.0058475599 -410.58944 0 2800 -410.58944 -410.58944 -0.00097194328 -0.00059230947 -0.0017964319 -0.0005270885 -410.58944 0 2900 -410.58944 -410.58944 8.1248363e-06 -0.0001830431 -0.0004039937 0.00061141131 -410.58944 0 2909 -410.58944 -410.58944 0.0038478848 0.0047667613 0.0041822392 0.0025946539 -410.58944 0 Loop time of 2.79985 on 1 procs for 2909 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.362778686 -410.589438205 -410.589438205 Force two-norm initial, final = 13.8929 5.87866e-06 Force max component initial, final = 12.4889 4.08615e-06 Final line search alpha, max atom move = 1 4.08615e-06 Iterations, force evaluations = 2909 5817 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.038 | 2.038 | 2.038 | 0.0 | 72.79 Neigh | 0.4052 | 0.4052 | 0.4052 | 0.0 | 14.47 Comm | 0.10455 | 0.10455 | 0.10455 | 0.0 | 3.73 Output | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2514 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15555 ave 15555 max 15555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15555 Ave neighs/atom = 134.095 Neighbor list builds = 929 Dangerous builds = 536 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2909 -409.29314 -409.29314 4321.2368 2221.9218 -4262.0914 15003.88 -409.29314 0 3000 -410.34802 -410.34802 -918.24209 -1115.8415 -591.55361 -1047.3312 -410.34802 0 3100 -410.47579 -410.47579 214.27978 566.31771 -206.1514 282.67305 -410.47579 0 3200 -410.56142 -410.56142 1027.4083 663.32795 751.78938 1667.1074 -410.56142 0 3300 -410.57766 -410.57766 250.50038 229.09699 340.49629 181.90786 -410.57766 0 3400 -410.58118 -410.58118 -7.0966368 21.994638 -30.824022 -12.460526 -410.58118 0 3500 -410.58166 -410.58166 70.793826 89.087734 92.571285 30.72246 -410.58166 0 3600 -410.58197 -410.58197 12.954168 -1.8582337 12.998248 27.722491 -410.58197 0 3700 -410.5824 -410.5824 -5.8001643 -27.765773 25.659454 -15.294175 -410.5824 0 3800 -410.58249 -410.58249 -9.2895229 -12.985812 -20.331689 5.448932 -410.58249 0 3900 -410.58251 -410.58251 1.8785138 -2.364208 4.6574694 3.3422799 -410.58251 0 4000 -410.58252 -410.58252 1.5529618 2.4833427 1.3736388 0.80190387 -410.58252 0 4100 -410.58252 -410.58252 2.5195596 0.10620488 2.4619774 4.9904966 -410.58252 0 4200 -410.58252 -410.58252 0.41566749 0.83229714 0.46898507 -0.054279749 -410.58252 0 4300 -410.58252 -410.58252 1.0792568 0.38549923 1.114371 1.7379002 -410.58252 0 4400 -410.58252 -410.58252 0.48786798 0.9849732 0.57712859 -0.09849786 -410.58252 0 4500 -410.58252 -410.58252 0.36740059 0.54985248 0.59069731 -0.038348024 -410.58252 0 4600 -410.58252 -410.58252 0.05637492 -0.078611176 0.070649764 0.17708617 -410.58252 0 4700 -410.58252 -410.58252 0.0099631821 -0.094378305 0.11756378 0.0067040671 -410.58252 0 4800 -410.58252 -410.58252 0.0026702206 -0.0038134676 -0.014997981 0.02682211 -410.58252 0 4900 -410.58252 -410.58252 0.001617119 -0.0012740668 0.0028779421 0.0032474817 -410.58252 0 5000 -410.58252 -410.58252 0.0002911771 0.0005138601 4.2363609e-05 0.00031730758 -410.58252 0 5100 -410.58252 -410.58252 -1.5429421e-06 -6.0345793e-05 5.701354e-05 -1.2965737e-06 -410.58252 0 5200 -410.58252 -410.58252 -5.869521e-06 -2.3045416e-05 1.8502116e-05 -1.3065263e-05 -410.58252 0 5264 -410.58252 -410.58252 -1.265284e-06 -1.6020873e-06 -1.4815139e-06 -7.1225062e-07 -410.58252 0 Loop time of 2.15718 on 1 procs for 2355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.293138714 -410.582521725 -410.582521725 Force two-norm initial, final = 14.7652 1.97807e-09 Force max component initial, final = 12.8285 1.36621e-09 Final line search alpha, max atom move = 1 1.36621e-09 Iterations, force evaluations = 2355 4708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6688 | 1.6688 | 1.6688 | 0.0 | 77.36 Neigh | 0.21209 | 0.21209 | 0.21209 | 0.0 | 9.83 Comm | 0.075869 | 0.075869 | 0.075869 | 0.0 | 3.52 Output | 0.00048447 | 0.00048447 | 0.00048447 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1999 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 485 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 : 5264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5264 -410.51964 -410.51964 -245.78185 -161.7868 -171.2639 -404.29486 -410.51964 0 5300 -410.51996 -410.51996 6.1859873 -32.186442 11.150973 39.593431 -410.51996 0 5400 -410.52 -410.52 -0.96273836 0.96965831 -3.3632702 -0.49460319 -410.52 0 5500 -410.52 -410.52 -0.64416736 -0.056136347 -1.3880614 -0.48830436 -410.52 0 5600 -410.52 -410.52 -0.24373519 -0.23226895 -0.25645861 -0.24247802 -410.52 0 5700 -410.52 -410.52 -0.052629134 0.11127543 -0.37072658 0.10156375 -410.52 0 5800 -410.52 -410.52 -0.012480594 -0.010569359 -0.032836786 0.0059643615 -410.52 0 5900 -410.52 -410.52 -0.026767891 -0.024607848 -0.01016395 -0.045531876 -410.52 0 6000 -410.52 -410.52 0.0014771375 -0.0016371473 9.4223309e-05 0.0059743363 -410.52 0 6100 -410.52 -410.52 -1.4142199e-06 -9.7208338e-07 -1.8929281e-06 -1.3776484e-06 -410.52 0 6200 -410.52 -410.52 -1.3369932e-08 2.1516278e-08 -3.5772976e-08 -2.5853098e-08 -410.52 0 6211 -410.52 -410.52 3.9896796e-09 1.0600091e-08 -5.9855259e-09 7.354474e-09 -410.52 0 Loop time of 0.783373 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 = -410.519642329 -410.519997451 -410.519997451 Force two-norm initial, final = 0.402275 1.4659e-11 Force max component initial, final = 0.345685 9.0617e-12 Final line search alpha, max atom move = 1 9.0617e-12 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66106 | 0.66106 | 0.66106 | 0.0 | 84.39 Neigh | 0.021103 | 0.021103 | 0.021103 | 0.0 | 2.69 Comm | 0.024415 | 0.024415 | 0.024415 | 0.0 | 3.12 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.00090432 | 0.00090432 | 0.00090432 | 0.0 | 0.12 Other | | 0.07569 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 6211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6211 -410.29451 -410.29451 1051.0622 -1597.9935 2186.1736 2565.0064 -410.29451 0 6300 -410.32594 -410.32594 23.640173 85.5387 122.56263 -137.18081 -410.32594 0 6400 -410.32602 -410.32602 0.16833835 1.0754326 -0.45117586 -0.11924164 -410.32602 0 6500 -410.32602 -410.32602 0.16632214 -0.055289129 0.31033356 0.24392199 -410.32602 0 6600 -410.32602 -410.32602 0.0042409061 0.0045722314 0.0066648705 0.0014856164 -410.32602 0 6700 -410.32602 -410.32602 0.00012566065 -6.8901653e-05 0.00029488606 0.00015099754 -410.32602 0 6800 -410.32602 -410.32602 1.3250157e-08 -1.0024311e-08 -8.9796724e-08 1.3957151e-07 -410.32602 0 6852 -410.32602 -410.32602 3.196384e-10 3.4803229e-09 -1.3289772e-08 1.0768364e-08 -410.32602 0 Loop time of 0.54751 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 = -410.29451338 -410.32602418 -410.32602418 Force two-norm initial, final = 3.27635 1.52038e-11 Force max component initial, final = 2.19275 1.13575e-11 Final line search alpha, max atom move = 1 1.13575e-11 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43962 | 0.43962 | 0.43962 | 0.0 | 80.29 Neigh | 0.038926 | 0.038926 | 0.038926 | 0.0 | 7.11 Comm | 0.018263 | 0.018263 | 0.018263 | 0.0 | 3.34 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.11 Other | | 0.04997 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 94 Dangerous builds = 58 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6852 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6852 -410.32591 -410.32591 0.91240905 0.69168178 0.73140877 1.3141366 -410.32591 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: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 6852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6852 -410.32591 -410.32591 0.91240905 0.69168178 0.73140877 1.3141366 -410.32591 0 6900 -410.32591 -410.32591 -0.032789316 -0.18789647 0.18680598 -0.097277467 -410.32591 0 7000 -410.32591 -410.32591 0.00021768628 0.0012173469 -0.0016414185 0.0010771305 -410.32591 0 7100 -410.32591 -410.32591 -2.875674e-05 -3.4226632e-05 -1.2563189e-05 -3.9480399e-05 -410.32591 0 7200 -410.32591 -410.32591 7.0768426e-06 7.4104844e-06 3.4419961e-06 1.0378047e-05 -410.32591 0 7300 -410.32591 -410.32591 -2.8603533e-08 -2.1894971e-08 -3.6247243e-08 -2.7668384e-08 -410.32591 0 7386 -410.32591 -410.32591 -2.9649597e-09 5.6531779e-09 -1.109456e-08 -3.4534973e-09 -410.32591 0 Loop time of 0.440515 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 = -410.325905815 -410.3259059 -410.3259059 Force two-norm initial, final = 0.00188121 1.18474e-11 Force max component initial, final = 0.00112422 9.49123e-12 Final line search alpha, max atom move = 1 9.49123e-12 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3823 | 0.3823 | 0.3823 | 0.0 | 86.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013451 | 0.013451 | 0.013451 | 0.0 | 3.05 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00057006 | 0.00057006 | 0.00057006 | 0.0 | 0.13 Other | | 0.0441 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7386 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7386 -410.32587 -410.32587 0.28053197 0.20750727 0.22911847 0.40497017 -410.32587 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: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 7386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7386 -410.32587 -410.32587 0.28053197 0.20750727 0.22911847 0.40497017 -410.32587 0 7400 -410.32587 -410.32587 0.11284125 0.12048185 0.11511939 0.1029225 -410.32587 0 7500 -410.32587 -410.32587 0.00014390285 -0.00044842529 -0.00062852591 0.0015086598 -410.32587 0 7600 -410.32587 -410.32587 0.00021090335 0.00028238077 0.00031139807 3.8931208e-05 -410.32587 0 7700 -410.32587 -410.32587 3.1873684e-08 1.559062e-07 5.2493236e-08 -1.1277839e-07 -410.32587 0 7800 -410.32587 -410.32587 -4.7638662e-09 -5.4435901e-08 2.457801e-08 1.5566293e-08 -410.32587 0 7845 -410.32587 -410.32587 2.2472096e-09 5.9001425e-09 -1.4638038e-10 9.8786683e-10 -410.32587 0 Loop time of 0.374346 on 1 procs for 459 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 = -410.325869828 -410.325869904 -410.325869904 Force two-norm initial, final = 0.00124845 5.67319e-12 Force max component initial, final = 0.000546954 5.04748e-12 Final line search alpha, max atom move = 1 5.04748e-12 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32476 | 0.32476 | 0.32476 | 0.0 | 86.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011459 | 0.011459 | 0.011459 | 0.0 | 3.06 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.03 Modify | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.13 Other | | 0.03756 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7845 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7845 -410.32592 -410.32592 -0.35022776 -0.27567416 -0.27335097 -0.50165815 -410.32592 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: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 7845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7845 -410.32592 -410.32592 -0.35022776 -0.27567416 -0.27335097 -0.50165815 -410.32592 0 7900 -410.32592 -410.32592 0.14464617 0.097441311 0.19537675 0.14112044 -410.32592 0 7966 -410.32592 -410.32592 0.014194612 0.012496365 0.048449154 -0.018361684 -410.32592 0 Loop time of 0.111871 on 1 procs for 121 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.325916162 -410.325916238 -410.325916238 Force two-norm initial, final = 0.00129275 4.58627e-05 Force max component initial, final = 0.000557322 4.14475e-05 Final line search alpha, max atom move = 1 4.14475e-05 Iterations, force evaluations = 121 242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.096522 | 0.096522 | 0.096522 | 0.0 | 86.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034511 | 0.0034511 | 0.0034511 | 0.0 | 3.08 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.02 Modify | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.13 Other | | 0.01173 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7966 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7966 -410.32588 -410.32588 0.26829697 0.21028626 0.2481302 0.34647445 -410.32588 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: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 7966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7966 -410.32588 -410.32588 0.26829697 0.21028626 0.2481302 0.34647445 -410.32588 0 7989 -410.32588 -410.32588 0.0069831739 0.005746678 0.0055562985 0.009646545 -410.32588 0 Loop time of 0.0192049 on 1 procs for 23 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.325882762 -410.32588278 -410.32588278 Force two-norm initial, final = 0.000718295 2.74581e-05 Force max component initial, final = 0.000296404 9.47078e-06 Final line search alpha, max atom move = 1 9.47078e-06 Iterations, force evaluations = 23 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016682 | 0.016682 | 0.016682 | 0.0 | 86.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.13 Other | | 0.001919 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7989 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7989 -410.32587 -410.32587 0.10354039 0.082974497 0.079650917 0.14799575 -410.32587 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: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 7989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7989 -410.32587 -410.32587 0.10354039 0.082974497 0.079650917 0.14799575 -410.32587 0 8000 -410.32587 -410.32587 0.14970473 0.29387002 0.32618396 -0.17093978 -410.32587 0 8100 -410.32587 -410.32587 4.6904005e-05 0.00065536502 0.00055939846 -0.0010740515 -410.32587 0 8200 -410.32587 -410.32587 3.3540755e-06 4.9443005e-05 -4.9405639e-05 1.0024861e-05 -410.32587 0 8300 -410.32587 -410.32587 1.2348327e-07 -1.0726516e-07 4.1682983e-07 6.0885134e-08 -410.32587 0 8400 -410.32587 -410.32587 8.1800454e-08 5.0910897e-08 6.581656e-08 1.286739e-07 -410.32587 0 8458 -410.32587 -410.32587 -4.2232515e-09 -9.3037155e-10 -4.0123733e-09 -7.7270097e-09 -410.32587 0 Loop time of 0.392524 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 = -410.325869883 -410.325869904 -410.325869904 Force two-norm initial, final = 0.000602805 8.87651e-12 Force max component initial, final = 0.000264951 6.61034e-12 Final line search alpha, max atom move = 1 6.61034e-12 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33997 | 0.33997 | 0.33997 | 0.0 | 86.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012159 | 0.012159 | 0.012159 | 0.0 | 3.10 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.03 Modify | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 0.13 Other | | 0.03979 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8458 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8458 -410.32588 -410.32588 -0.061087237 -0.043468941 -0.051606559 -0.08818621 -410.32588 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: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 8458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8458 -410.32588 -410.32588 -0.061087237 -0.043468941 -0.051606559 -0.08818621 -410.32588 0 8500 -410.32588 -410.32588 -0.0074460105 -0.022474243 0.017593239 -0.017457027 -410.32588 0 8600 -410.32588 -410.32588 -8.7584017e-05 -0.0010417687 0.00088161612 -0.00010259942 -410.32588 0 8700 -410.32588 -410.32588 -1.6260197e-06 -4.5946404e-06 -3.1661301e-06 2.8827114e-06 -410.32588 0 8800 -410.32588 -410.32588 -2.4116533e-08 -3.198903e-07 2.5349534e-07 -5.954645e-09 -410.32588 0 8820 -410.32588 -410.32588 -1.5339878e-08 -2.3917511e-08 4.2680748e-09 -2.6370199e-08 -410.32588 0 Loop time of 0.302101 on 1 procs for 362 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 = -410.325877592 -410.325877611 -410.325877611 Force two-norm initial, final = 0.000589671 4.50027e-11 Force max component initial, final = 0.000260588 2.25593e-11 Final line search alpha, max atom move = 1 2.25593e-11 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26202 | 0.26202 | 0.26202 | 0.0 | 86.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091903 | 0.0091903 | 0.0091903 | 0.0 | 3.04 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.03 Modify | 0.00035739 | 0.00035739 | 0.00035739 | 0.0 | 0.12 Other | | 0.03045 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8820 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8820 -410.32587 -410.32587 0.050441339 0.036970417 0.041545803 0.072807797 -410.32587 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: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 8820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8820 -410.32587 -410.32587 0.050441339 0.036970417 0.041545803 0.072807797 -410.32587 0 8900 -410.32587 -410.32587 0.00087425789 0.00073860136 0.00086703375 0.0010171385 -410.32587 0 9000 -410.32587 -410.32587 -9.5061268e-07 -1.7944701e-06 5.9631206e-07 -1.65368e-06 -410.32587 0 9100 -410.32587 -410.32587 -4.9243652e-08 -9.6057667e-08 -2.0350353e-08 -3.1322936e-08 -410.32587 0 9144 -410.32587 -410.32587 -3.198236e-09 -2.6944632e-09 -4.8728599e-09 -2.0273849e-09 -410.32587 0 Loop time of 0.248342 on 1 procs for 324 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.325871179 -410.325871184 -410.325871184 Force two-norm initial, final = 0.000302123 6.39528e-12 Force max component initial, final = 0.000133613 4.16866e-12 Final line search alpha, max atom move = 1 4.16866e-12 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21633 | 0.21633 | 0.21633 | 0.0 | 87.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0075927 | 0.0075927 | 0.0075927 | 0.0 | 3.06 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.02 Modify | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.12 Other | | 0.02407 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9144 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9144 -410.32587 -410.32587 0.010752414 0.0063485498 0.010159205 0.015749486 -410.32587 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: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 9144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9144 -410.32587 -410.32587 0.010752414 0.0063485498 0.010159205 0.015749486 -410.32587 0 9200 -410.32587 -410.32587 0.00029051294 -0.017250945 0.013578585 0.0045438985 -410.32587 0 9300 -410.32587 -410.32587 6.4035689e-05 7.6591113e-05 7.6751366e-05 3.876459e-05 -410.32587 0 9400 -410.32587 -410.32587 2.7339707e-07 5.402965e-07 -2.2823813e-07 5.0813285e-07 -410.32587 0 9484 -410.32587 -410.32587 5.5208367e-09 5.6322908e-09 7.5350411e-09 3.3951781e-09 -410.32587 0 Loop time of 0.276568 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 = -410.325869899 -410.325869904 -410.325869904 Force two-norm initial, final = 0.000290987 1.09154e-11 Force max component initial, final = 0.000127004 6.44611e-12 Final line search alpha, max atom move = 1 6.44611e-12 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24031 | 0.24031 | 0.24031 | 0.0 | 86.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0084102 | 0.0084102 | 0.0084102 | 0.0 | 3.04 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.02 Modify | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.12 Other | | 0.02747 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9484 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9484 -410.32587 -410.32587 -0.028205635 -0.023102435 -0.021339442 -0.040175027 -410.32587 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: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 9484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9484 -410.32587 -410.32587 -0.028205635 -0.023102435 -0.021339442 -0.040175027 -410.32587 0 9500 -410.32587 -410.32587 -0.00051541753 -0.0047263836 0.0051064509 -0.0019263198 -410.32587 0 9600 -410.32587 -410.32587 -0.00060023091 -0.00049697022 -0.00088296555 -0.00042075697 -410.32587 0 9700 -410.32587 -410.32587 -2.0014269e-07 9.4496095e-09 1.2349301e-07 -7.3337069e-07 -410.32587 0 9800 -410.32587 -410.32587 -1.9070093e-08 -2.1448405e-08 -2.7912478e-08 -7.8493978e-09 -410.32587 0 9871 -410.32587 -410.32587 9.4348582e-10 2.3786898e-08 -4.0077907e-09 -1.694865e-08 -410.32587 0 Loop time of 0.321836 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 = -410.325873765 -410.325873769 -410.325873769 Force two-norm initial, final = 0.000294079 2.56797e-11 Force max component initial, final = 0.000129662 2.03493e-11 Final line search alpha, max atom move = 1 2.03493e-11 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27908 | 0.27908 | 0.27908 | 0.0 | 86.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099351 | 0.0099351 | 0.0099351 | 0.0 | 3.09 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.03 Modify | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.13 Other | | 0.03233 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9871 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9871 -410.32587 -410.32587 0.019053521 0.015323546 0.014608814 0.027228204 -410.32587 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: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 9871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9871 -410.32587 -410.32587 0.019053521 0.015323546 0.014608814 0.027228204 -410.32587 0 9900 -410.32587 -410.32587 -0.0050226501 0.023283791 0.0045775344 -0.042929276 -410.32587 0 10000 -410.32587 -410.32587 -0.00013238378 -0.00010577467 -0.00018444794 -0.00010692874 -410.32587 0 10100 -410.32587 -410.32587 -1.7374097e-07 -9.6594077e-08 -2.788736e-07 -1.4575524e-07 -410.32587 0 10157 -410.32587 -410.32587 1.2177736e-09 8.8928496e-09 4.0881469e-09 -9.3276757e-09 -410.32587 0 Loop time of 0.239877 on 1 procs for 286 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.325871192 -410.325871193 -410.325871193 Force two-norm initial, final = 0.000148543 1.6762e-11 Force max component initial, final = 6.56623e-05 7.97969e-12 Final line search alpha, max atom move = 1 7.97969e-12 Iterations, force evaluations = 286 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20823 | 0.20823 | 0.20823 | 0.0 | 86.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.007375 | 0.007375 | 0.007375 | 0.0 | 3.07 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.12 Other | | 0.02394 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10157 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10157 -410.32587 -410.32587 0.0091816303 0.0077457683 0.0067557088 0.013043414 -410.32587 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: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 10157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10157 -410.32587 -410.32587 0.0091816303 0.0077457683 0.0067557088 0.013043414 -410.32587 0 10200 -410.32587 -410.32587 -0.00050352519 -0.013474433 -0.0085953518 0.020559209 -410.32587 0 10201 -410.32587 -410.32587 -0.0016265468 -0.00090640422 -0.0021909729 -0.0017822632 -410.32587 0 Loop time of 0.041388 on 1 procs for 44 steps with 116 atoms 106.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.325869902 -410.325869904 -410.325869904 Force two-norm initial, final = 0.00014597 4.04865e-06 Force max component initial, final = 6.40078e-05 1.87434e-06 Final line search alpha, max atom move = 1 1.87434e-06 Iterations, force evaluations = 44 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03575 | 0.03575 | 0.03575 | 0.0 | 86.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012574 | 0.0012574 | 0.0012574 | 0.0 | 3.04 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.04 Modify | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.13 Other | | 0.00431 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10201 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10201 -410.32587 -410.32587 -0.0021362863 -0.00044484374 -0.0033183311 -0.0026456842 -410.32587 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: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 10201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10201 -410.32587 -410.32587 -0.0021362863 -0.00044484374 -0.0033183311 -0.0026456842 -410.32587 0 10300 -410.32587 -410.32587 -1.3213758e-05 -6.2903001e-05 1.8580293e-05 4.6814331e-06 -410.32587 0 10400 -410.32587 -410.32587 -4.0234507e-08 4.9580261e-08 -4.0840248e-08 -1.2944353e-07 -410.32587 0 10440 -410.32587 -410.32587 1.6320288e-08 2.4652972e-08 1.8257852e-08 6.050039e-09 -410.32587 0 Loop time of 0.205579 on 1 procs for 239 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 = -410.325869899 -410.325869901 -410.325869901 Force two-norm initial, final = 0.000145613 3.23253e-11 Force max component initial, final = 6.2825e-05 2.10902e-11 Final line search alpha, max atom move = 1 2.10902e-11 Iterations, force evaluations = 239 478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17835 | 0.17835 | 0.17835 | 0.0 | 86.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0062521 | 0.0062521 | 0.0062521 | 0.0 | 3.04 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.02 Modify | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.12 Other | | 0.02068 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10440 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10440 -410.32587 -410.32587 -0.010221745 -0.0068573794 -0.00900628 -0.014801575 -410.32587 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: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 10440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10440 -410.32587 -410.32587 -0.010221745 -0.0068573794 -0.00900628 -0.014801575 -410.32587 0 10500 -410.32587 -410.32587 -0.0048328496 -0.0036113777 -0.0067496452 -0.004137526 -410.32587 0 10570 -410.32587 -410.32587 -1.2141094e-05 -1.475907e-05 -3.651994e-06 -1.8012218e-05 -410.32587 0 Loop time of 0.109582 on 1 procs for 130 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 = -410.325871183 -410.325871184 -410.325871184 Force two-norm initial, final = 0.000146209 3.96788e-08 Force max component initial, final = 6.43032e-05 1.54092e-08 Final line search alpha, max atom move = 1 1.54092e-08 Iterations, force evaluations = 130 260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.095106 | 0.095106 | 0.095106 | 0.0 | 86.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0033519 | 0.0033519 | 0.0033519 | 0.0 | 3.06 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.02 Modify | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.13 Other | | 0.01096 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10570 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10570 -410.32587 -410.32587 0.0063268169 0.004343177 0.0054835653 0.0091537085 -410.32587 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: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 10570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10570 -410.32587 -410.32587 0.0063268169 0.004343177 0.0054835653 0.0091537085 -410.32587 0 10600 -410.32587 -410.32587 -0.00020241989 -0.013462945 0.012622241 0.00023344432 -410.32587 0 10700 -410.32587 -410.32587 -2.8376494e-07 7.091875e-06 6.4579231e-06 -1.4401093e-05 -410.32587 0 10800 -410.32587 -410.32587 8.104427e-10 -4.8996751e-09 1.5347821e-08 -8.016818e-09 -410.32587 0 10854 -410.32587 -410.32587 -1.7055876e-08 -2.0270207e-08 -3.0896489e-08 -9.3277242e-13 -410.32587 0 Loop time of 0.253249 on 1 procs for 284 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 = -410.325870381 -410.325870382 -410.325870382 Force two-norm initial, final = 7.33694e-05 3.17056e-11 Force max component initial, final = 3.23557e-05 2.64315e-11 Final line search alpha, max atom move = 1 2.64315e-11 Iterations, force evaluations = 284 568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21894 | 0.21894 | 0.21894 | 0.0 | 86.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0077379 | 0.0077379 | 0.0077379 | 0.0 | 3.06 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.03 Modify | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.12 Other | | 0.02619 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10854 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10854 -410.32587 -410.32587 0.0038896579 0.0024904407 0.0035252566 0.0056532762 -410.32587 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: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 10854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10854 -410.32587 -410.32587 0.0038896579 0.0024904407 0.0035252566 0.0056532762 -410.32587 0 10900 -410.32587 -410.32587 0.00035968102 -0.010465019 0.0017249288 0.0098191335 -410.32587 0 11000 -410.32587 -410.32587 4.6617051e-06 3.9926841e-06 6.0442914e-06 3.9481397e-06 -410.32587 0 11099 -410.32587 -410.32587 -3.3582952e-08 -3.2826014e-08 -3.2598044e-09 -6.4663037e-08 -410.32587 0 Loop time of 0.196909 on 1 procs for 245 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 = -410.3258699 -410.325869901 -410.325869901 Force two-norm initial, final = 7.28891e-05 6.29585e-11 Force max component initial, final = 3.19455e-05 5.53183e-11 Final line search alpha, max atom move = 1 5.53183e-11 Iterations, force evaluations = 245 490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17123 | 0.17123 | 0.17123 | 0.0 | 86.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0059941 | 0.0059941 | 0.0059941 | 0.0 | 3.04 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.02 Modify | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.13 Other | | 0.0194 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11099 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11099 -410.32587 -410.32587 0.0014716253 0.00067742008 0.0015518402 0.0021856158 -410.32587 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: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 11099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11099 -410.32587 -410.32587 0.0014716253 0.00067742008 0.0015518402 0.0021856158 -410.32587 0 11100 -410.32587 -410.32587 -0.34315296 -0.28236637 -0.3425028 -0.4045897 -410.32587 0 11200 -410.32587 -410.32587 -2.8858977e-05 -4.2551057e-05 -3.7790676e-07 -4.3647966e-05 -410.32587 0 11297 -410.32587 -410.32587 1.1050029e-08 9.8780275e-09 1.422937e-08 9.0426893e-09 -410.32587 0 Loop time of 0.159693 on 1 procs for 198 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 = -410.325869741 -410.325869741 -410.325869741 Force two-norm initial, final = 7.26423e-05 2.16052e-11 Force max component initial, final = 3.15474e-05 1.2173e-11 Final line search alpha, max atom move = 1 1.2173e-11 Iterations, force evaluations = 198 396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13882 | 0.13882 | 0.13882 | 0.0 | 86.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0048916 | 0.0048916 | 0.0048916 | 0.0 | 3.06 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.04 Modify | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.11 Other | | 0.01575 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11297 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11297 -410.32587 -410.32587 -0.00095720886 -0.0011523218 -0.00041781377 -0.001301491 -410.32587 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: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 11297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11297 -410.32587 -410.32587 -0.00095720886 -0.0011523218 -0.00041781377 -0.001301491 -410.32587 0 11300 -410.32587 -410.32587 0.00023018308 0.0024386881 0.012077894 -0.013826033 -410.32587 0 11400 -410.32587 -410.32587 -4.2063089e-05 -4.3501706e-05 -4.3358772e-05 -3.9328788e-05 -410.32587 0 11500 -410.32587 -410.32587 -9.490833e-08 -1.1122227e-07 -6.9788013e-08 -1.0371471e-07 -410.32587 0 11531 -410.32587 -410.32587 8.1166098e-09 4.7297078e-09 7.0150894e-09 1.2605032e-08 -410.32587 0 Loop time of 0.204743 on 1 procs for 234 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.325869903 -410.325869904 -410.325869904 Force two-norm initial, final = 7.26084e-05 1.34667e-11 Force max component initial, final = 3.14023e-05 1.07834e-11 Final line search alpha, max atom move = 1 1.07834e-11 Iterations, force evaluations = 234 468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1773 | 0.1773 | 0.1773 | 0.0 | 86.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0061665 | 0.0061665 | 0.0061665 | 0.0 | 3.01 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.02 Modify | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.12 Other | | 0.02098 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11531 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11531 -410.32587 -410.32587 0.00078447605 0.00080610335 0.00045569238 0.0010916324 -410.32587 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: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 11531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11531 -410.32587 -410.32587 0.00078447605 0.00080610335 0.00045569238 0.0010916324 -410.32587 0 11600 -410.32587 -410.32587 -4.2162764e-06 -3.2401722e-05 -4.1789031e-05 6.1541924e-05 -410.32587 0 11700 -410.32587 -410.32587 -1.0862768e-08 -1.966925e-08 -2.3868405e-08 1.0949353e-08 -410.32587 0 11800 -410.32587 -410.32587 1.2964197e-08 1.6632387e-09 4.0096139e-08 -2.8667868e-09 -410.32587 0 11809 -410.32587 -410.32587 -6.0348321e-09 2.4441558e-09 1.1456254e-08 -3.2004906e-08 -410.32587 0 Loop time of 0.245787 on 1 procs for 278 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 = -410.325869782 -410.325869782 -410.325869782 Force two-norm initial, final = 3.63192e-05 2.93298e-11 Force max component initial, final = 1.57518e-05 2.73797e-11 Final line search alpha, max atom move = 1 2.73797e-11 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21248 | 0.21248 | 0.21248 | 0.0 | 86.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0076547 | 0.0076547 | 0.0076547 | 0.0 | 3.11 Output | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.03 Modify | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.13 Other | | 0.02527 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11809 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11809 -410.32587 -410.32587 0.00017383792 0.00034299979 -3.6269689e-05 0.00021478365 -410.32587 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: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 11809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11809 -410.32587 -410.32587 0.00017383792 0.00034299979 -3.6269689e-05 0.00021478365 -410.32587 0 11871 -410.32587 -410.32587 0.00041629455 0.00042674495 0.00045265271 0.000369486 -410.32587 0 Loop time of 0.0518479 on 1 procs for 62 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 = -410.325869741 -410.325869741 -410.325869741 Force two-norm initial, final = 3.6296e-05 6.20573e-07 Force max component initial, final = 1.56508e-05 3.87238e-07 Final line search alpha, max atom move = 1 3.87238e-07 Iterations, force evaluations = 62 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044958 | 0.044958 | 0.044958 | 0.0 | 86.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015962 | 0.0015962 | 0.0015962 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6519e-05 | 6.6519e-05 | 6.6519e-05 | 0.0 | 0.13 Other | | 0.005227 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11871 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11871 -410.32587 -410.32587 -1.8433748e-05 0.00031007459 -7.5709134e-05 -0.0002896667 -410.32587 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: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 11871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11871 -410.32587 -410.32587 -1.8433748e-05 0.00031007459 -7.5709134e-05 -0.0002896667 -410.32587 0 11900 -410.32587 -410.32587 0.00078524536 0.0011801533 0.00036514738 0.00081043544 -410.32587 0 12000 -410.32587 -410.32587 7.7153095e-09 -3.3488728e-07 -6.390578e-08 4.2193899e-07 -410.32587 0 12037 -410.32587 -410.32587 -5.1071549e-08 -3.2911399e-08 -4.6516606e-08 -7.3786642e-08 -410.32587 0 Loop time of 0.149048 on 1 procs for 166 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 = -410.325869781 -410.325869781 -410.325869781 Force two-norm initial, final = 3.63007e-05 8.12485e-11 Force max component initial, final = 1.57241e-05 6.31234e-11 Final line search alpha, max atom move = 1 6.31234e-11 Iterations, force evaluations = 166 332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12891 | 0.12891 | 0.12891 | 0.0 | 86.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0045152 | 0.0045152 | 0.0045152 | 0.0 | 3.03 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.03 Modify | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.12 Other | | 0.01539 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12037 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12037 -410.32587 -410.32587 0.00029256916 0.00011380536 0.0003260227 0.00043787942 -410.32587 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: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 12037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12037 -410.32587 -410.32587 0.00029256916 0.00011380536 0.0003260227 0.00043787942 -410.32587 0 12100 -410.32587 -410.32587 -3.9332861e-05 -3.8668646e-05 -3.7872007e-05 -4.145793e-05 -410.32587 0 12198 -410.32587 -410.32587 -4.0786462e-08 -2.6680657e-08 -4.6347239e-08 -4.9331491e-08 -410.32587 0 Loop time of 0.141191 on 1 procs for 161 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 = -410.325869751 -410.325869751 -410.325869751 Force two-norm initial, final = 1.81564e-05 6.78363e-11 Force max component initial, final = 7.87438e-06 4.22023e-11 Final line search alpha, max atom move = 1 4.22023e-11 Iterations, force evaluations = 161 322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12187 | 0.12187 | 0.12187 | 0.0 | 86.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0042853 | 0.0042853 | 0.0042853 | 0.0 | 3.04 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.01 Modify | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.12 Other | | 0.01484 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12198 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12198 -410.32587 -410.32587 0.000142336 1.9928693e-06 0.00020264672 0.00022236842 -410.32587 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: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 12198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12198 -410.32587 -410.32587 0.000142336 1.9928693e-06 0.00020264672 0.00022236842 -410.32587 0 12200 -410.32587 -410.32587 0.0017264256 0.010456285 -0.0013456154 -0.0039313923 -410.32587 0 12300 -410.32587 -410.32587 3.759152e-08 -6.1740475e-07 6.956414e-07 3.4537906e-08 -410.32587 0 12343 -410.32587 -410.32587 -6.4187991e-10 -2.1863375e-10 4.1875966e-09 -5.8946026e-09 -410.32587 0 Loop time of 0.116177 on 1 procs for 145 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.325869741 -410.325869741 -410.325869741 Force two-norm initial, final = 1.81506e-05 1.44637e-11 Force max component initial, final = 7.84951e-06 5.04274e-12 Final line search alpha, max atom move = 1 5.04274e-12 Iterations, force evaluations = 145 290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10113 | 0.10113 | 0.10113 | 0.0 | 87.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035288 | 0.0035288 | 0.0035288 | 0.0 | 3.04 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.03 Modify | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.14 Other | | 0.01133 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12343 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12343 -410.32587 -410.32587 -9.9449479e-06 -0.00011330321 7.9945467e-05 3.5229028e-06 -410.32587 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: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 12343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12343 -410.32587 -410.32587 -9.9449479e-06 -0.00011330321 7.9945467e-05 3.5229028e-06 -410.32587 0 12380 -410.32587 -410.32587 1.9406335e-06 3.637906e-05 -3.9427714e-05 8.8705547e-06 -410.32587 0 Loop time of 0.033752 on 1 procs for 37 steps with 116 atoms 106.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.325869752 -410.325869752 -410.325869752 Force two-norm initial, final = 1.81477e-05 4.12987e-07 Force max component initial, final = 7.82414e-06 1.70578e-07 Final line search alpha, max atom move = 0.5 8.52891e-08 Iterations, force evaluations = 37 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02921 | 0.02921 | 0.02921 | 0.0 | 86.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010252 | 0.0010252 | 0.0010252 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.12 Other | | 0.003474 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12380 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12380 -410.32587 -410.32587 2.6574025e-05 0.0001082376 -6.3986834e-05 3.5471308e-05 -410.32587 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: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 12380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12380 -410.32587 -410.32587 2.6574025e-05 0.0001082376 -6.3986834e-05 3.5471308e-05 -410.32587 0 12400 -410.32587 -410.32587 0.00060525342 0.00062579802 0.00061362363 0.00057633862 -410.32587 0 12418 -410.32587 -410.32587 -6.4362999e-07 -7.0748323e-07 -1.0577241e-07 -1.1176343e-06 -410.32587 0 Loop time of 0.0312359 on 1 procs for 38 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.325869744 -410.325869744 -410.325869744 Force two-norm initial, final = 9.08176e-06 3.74385e-08 Force max component initial, final = 3.90879e-06 9.56824e-09 Final line search alpha, max atom move = 0.5 4.78412e-09 Iterations, force evaluations = 38 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027221 | 0.027221 | 0.027221 | 0.0 | 87.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00093842 | 0.00093842 | 0.00093842 | 0.0 | 3.00 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.05 Modify | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.13 Other | | 0.003018 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12418 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12418 -410.32587 -410.32587 -1.5268626e-05 4.0533862e-05 -5.5391373e-05 -3.0948366e-05 -410.32587 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: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 12418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12418 -410.32587 -410.32587 -1.5268626e-05 4.0533862e-05 -5.5391373e-05 -3.0948366e-05 -410.32587 0 12453 -410.32587 -410.32587 -1.289815e-06 -6.1935153e-05 5.6936229e-05 1.1294791e-06 -410.32587 0 Loop time of 0.027113 on 1 procs for 35 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 = -410.325869741 -410.325869741 -410.325869741 Force two-norm initial, final = 9.07491e-06 1.44761e-07 Force max component initial, final = 3.91527e-06 5.29846e-08 Final line search alpha, max atom move = 1 5.29846e-08 Iterations, force evaluations = 35 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023657 | 0.023657 | 0.023657 | 0.0 | 87.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00081563 | 0.00081563 | 0.00081563 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.13 Other | | 0.002605 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12453 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12453 -410.32587 -410.32587 -5.3652313e-05 -4.9040251e-05 -2.8933762e-05 -8.2982924e-05 -410.32587 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: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 12453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12453 -410.32587 -410.32587 -5.3652313e-05 -4.9040251e-05 -2.8933762e-05 -8.2982924e-05 -410.32587 0 12466 -410.32587 -410.32587 -1.4341265e-05 0.00033063576 0.00030852307 -0.00068218262 -410.32587 0 Loop time of 0.012702 on 1 procs for 13 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 = -410.325869744 -410.325869744 -410.325869744 Force two-norm initial, final = 9.07245e-06 8.96817e-07 Force max component initial, final = 3.92042e-06 5.83597e-07 Final line search alpha, max atom move = 1 5.83597e-07 Iterations, force evaluations = 13 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010924 | 0.010924 | 0.010924 | 0.0 | 86.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.12 Other | | 0.001376 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12466 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12466 -410.32587 -410.32587 1.6520378e-05 0.00032762959 0.00035532489 -0.00063339335 -410.32587 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: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 12466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12466 -410.32587 -410.32587 1.6520378e-05 0.00032762959 0.00035532489 -0.00063339335 -410.32587 0 12500 -410.32587 -410.32587 0.0003613899 0.00031956279 0.00040711948 0.00035748742 -410.32587 0 12600 -410.32587 -410.32587 6.8767241e-09 -2.9198291e-09 2.0315418e-08 3.234583e-09 -410.32587 0 12623 -410.32587 -410.32587 -1.3401839e-08 -1.3180699e-08 -2.120345e-08 -5.8213678e-09 -410.32587 0 Loop time of 0.127909 on 1 procs for 157 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.325869742 -410.325869742 -410.325869742 Force two-norm initial, final = 4.62028e-06 2.31697e-11 Force max component initial, final = 1.95702e-06 1.81392e-11 Final line search alpha, max atom move = 1 1.81392e-11 Iterations, force evaluations = 157 314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11103 | 0.11103 | 0.11103 | 0.0 | 86.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0038981 | 0.0038981 | 0.0038981 | 0.0 | 3.05 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.03 Modify | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.12 Other | | 0.01278 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:11 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 ***********************************************************